ML218

CAT: 0127-BUP20839-01Size: 1 mgDry Ice: NoHazardous: No

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CAT#:0127-BUP20839-01Size:1 mg

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24/48H Stock Items & 2 to 6 Weeks non Stock Items.

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CAS Number

1679333-73-3

Purity

=98%

Smiles

OC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H](N1)c1ccc(Cl)cc1Cl

Chemical Information

(1R,3S)-1-(2,4-dichlorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid

CAS Number	1679333-73-3
PubChem CID	987146
IUPAC Name	(1R,3S)-1-(2,4-dichlorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
Molecular Formula	C18H14Cl2N2O2
Molecular Weight	361.2
XLogP	1.8
Topological Polar Surface Area	65.1
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Heavy Atom Count	24
Formal Charge	0
Complexity	492

SMILES

C1[C@H](N[C@@H](C2=C1C3=CC=CC=C3N2)C4=C(C=C(C=C4)Cl)Cl)C(=O)O

InChI

InChI=1S/C18H14Cl2N2O2/c19-9-5-6-11(13(20)7-9)16-17-12(8-15(22-16)18(23)24)10-3-1-2-4-14(10)21-17/h1-7,15-16,21-22H,8H2,(H,23,24)/t15-,16+/m0/s1

InChIKey

ZJDRIKAAFJMYGX-JKSUJKDBSA-N

Chemical Structure

2D Structure

CAS: 1679333-73-3

CID: 987146

Formula: C18H14Cl2N2O2

MW: 361.2

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	361.2
XLogP3	1.8
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Exact Mass	360.0432331
Monoisotopic Mass	360.0432331
Topological Polar Surface Area	65.1 Å²
Heavy Atom Count	24
Formal Charge	0
Complexity	492
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