rel-Chloropretadalafil

CAT: 0572-TRC-B276723-100MGSize: 100 mgDry Ice: NoHazardous: No

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CAT#:0572-TRC-B276723-100MGSize:100 mg

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CAS Number

171596-58-0

Synonyms

1H-Pyrido[3,4-b]indole-3-carboxylic acid, 1-(1,3-benzodioxol-5-yl)-2-(chloroacetyl)-2,3,4,9-tetrahydro-, methyl ester

Hazard Statement

Causes skin irritation

Smiles

COC(=O)[C@H]1CC2=C([C@@H](C3=CC4=C(C=C3)OCO4)N1C(=O)CCl)NC5=CC=CC=C25

Molecular Formula

C22H19N2O5Cl

Molecular Weight

426.85

InChI

InChI=1S/C22H19ClN2O5/c1-28-22(27)16-9-14-13-4-2-3-5-15(13)24-20(14)21(25(16)19(26)10-23)12-6-7-17-18(8-12)30-11-29-17/h2-8,16,21,24H,9-11H2,1H3/t16-,21-/m1/s1

Additionnal Information

IUPAC name: methyl (1R,3R)-1-(benzo[d][1,3]dioxol-5-yl)-2-(2-chloroacetyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate

Shipping Conditions

Room Temperature

Chemical Information

Chloropretadalafil

structure in first source

CAS Number	171596-58-0
PubChem CID	10873617
IUPAC Name	methyl (1R,3R)-1-(1,3-benzodioxol-5-yl)-2-(2-chloroacetyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
Molecular Formula	C22H19ClN2O5
Molecular Weight	426.8
XLogP	3.5
Topological Polar Surface Area	80.9
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	4
Heavy Atom Count	30
Formal Charge	0
Complexity	678

SMILES

COC(=O)[C@H]1CC2=C([C@H](N1C(=O)CCl)C3=CC4=C(C=C3)OCO4)NC5=CC=CC=C25

InChI

InChI=1S/C22H19ClN2O5/c1-28-22(27)16-9-14-13-4-2-3-5-15(13)24-20(14)21(25(16)19(26)10-23)12-6-7-17-18(8-12)30-11-29-17/h2-8,16,21,24H,9-11H2,1H3/t16-,21-/m1/s1

InChIKey

JUKHNCNDFOAFLT-IIBYNOLFSA-N

Chemical Structure

2D Structure

CAS: 171596-58-0

CID: 10873617

Formula: C22H19ClN2O5

MW: 426.8

Interactive 3D Structure

Loading 3D structure...

View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	426.8
XLogP3	3.5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	4
Exact Mass	426.0982494
Monoisotopic Mass	426.0982494
Topological Polar Surface Area	80.9 Å²
Heavy Atom Count	30
Formal Charge	0
Complexity	678
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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