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CAT: 0127-BUP11072-04Size: 100 mgDry Ice: NoHazardous: No

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CAT#:0127-BUP11072-04Size:100 mg

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CAS Number

42438-90-4

Synonyms

Lycoperodine-1

Purity

=95%

Smiles

OC(=O)[C@@H]1Cc2c(CN1)[nH]c1ccccc21

Chemical Information

(3S)-1H,2H,3H,4H,9H-pyrido(3,4-b)indole-3-carboxylic acid

cyclomethyltryptophan has been reported in Taraxacum formosanum, Streptomyces, and other organisms with data available.

CAS Number	42438-90-4
PubChem CID	449440
IUPAC Name	(3S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
Molecular Formula	C12H12N2O2
Molecular Weight	216.24
XLogP	-1.2
Topological Polar Surface Area	65.1
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	1
Heavy Atom Count	16
Formal Charge	0
Complexity	295

SMILES

C1[C@H](NCC2=C1C3=CC=CC=C3N2)C(=O)O

InChI

InChI=1S/C12H12N2O2/c15-12(16)10-5-8-7-3-1-2-4-9(7)14-11(8)6-13-10/h1-4,10,13-14H,5-6H2,(H,15,16)/t10-/m0/s1

InChIKey

FSNCEEGOMTYXKY-JTQLQIEISA-N

Chemical Structure

2D Structure

CAS: 42438-90-4

CID: 449440

Formula: C12H12N2O2

MW: 216.24

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	216.24
XLogP3	-1.2
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	1
Exact Mass	216.089877630
Monoisotopic Mass	216.089877630
Topological Polar Surface Area	65.1 Å²
Heavy Atom Count	16
Formal Charge	0
Complexity	295
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
GTR19167455-01	TNCA