(3S)-2-benzyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid

C19H18N2O2 — CID 57400765

IUPAC(3S)-2-benzyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid
SMILESO=C(O)[C@@H]1Cc2c([nH]c3ccccc23)CN1Cc1ccccc1
InChIInChI=1S/C19H18N2O2/c22-19(23)18-10-15-14-8-4-5-9-16(14)20-17(15)12-21(18)11-13-6-2-1-3-7-13/h1-9,18,20H,10-12H2,(H,22,23)/t18-/m0/s1
InChIKeyWPKVFBPBCGSZQZ-SFHVURJKSA-N
MW306.37 g/mol
LogP3.18
Rot. Bonds3

About (3S)-2-benzyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid

(3S)-2-benzyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid (PubChem CID 57400765) has the molecular formula C19H18N2O2 and a molecular weight of 306.37 g/mol. Its IUPAC name is (3S)-2-benzyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-2-benzyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid
PubChem CID57400765
Molecular FormulaC19H18N2O2
Molecular Weight306.37 g/mol
Exact Mass306.14
IUPAC Name(3S)-2-benzyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid
SMILESO=C(O)[C@@H]1Cc2c([nH]c3ccccc23)CN1Cc1ccccc1
InChIInChI=1S/C19H18N2O2/c22-19(23)18-10-15-14-8-4-5-9-16(14)20-17(15)12-21(18)11-13-6-2-1-3-7-13/h1-9,18,20H,10-12H2,(H,22,23)/t18-/m0/s1
InChIKeyWPKVFBPBCGSZQZ-SFHVURJKSA-N
XLogP3.18
TPSA56.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze (3S)-2-benzyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (3R)-2-[(4-phenylmethoxyphenyl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 57400841
6-amino-2-[[2-[(4-methylphenyl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carbonyl]amino]hexanoic acid
CID 22729506
4,4-dideuterio-3,9-dihydro-1H-pyrido[3,4-b]indole-2,3-dicarboxylic acid
CID 175928782
(3S)-2-[(2S)-2,5-diamino-5-oxopentanoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid
CID 46201882
(3S)-2-[(2S,3R)-2-amino-3-hydroxybutanoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid
CID 46206426
(8R,9S)-7-benzyl-8-phenyl-3,7,18-triazatetracyclo[9.7.0.03,9.012,17]octadeca-1(11),12,14,16-tetraene
CID 73057588
(8S)-6-benzyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 6953778
methyl (2S,3aS,10aR)-1-benzyl-3,3a,4,9,10,10a-hexahydro-2H-pyrrolo[2,3-b]carbazole-2-carboxylate
CID 102390639
(2S,3aR)-2,3,3a,4,9,10-hexahydro-1H-indolizino[6,7-b]indole-2-carboxylic acid
CID 97297670
methyl (3S)-2-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 50961243
(3R)-2-(4-methoxyphenyl)sulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid
CID 20640753
2-benzyl-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one
CID 15321506

Frequently Asked Questions

What is the IUPAC name of (3S)-2-benzyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid?
The IUPAC name of (3S)-2-benzyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid (CID 57400765) is (3S)-2-benzyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid.
What is the SMILES notation for (3S)-2-benzyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid?
The canonical SMILES for (3S)-2-benzyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid is O=C(O)[C@@H]1Cc2c([nH]c3ccccc23)CN1Cc1ccccc1.
What is the InChIKey of (3S)-2-benzyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid?
The InChIKey is WPKVFBPBCGSZQZ-SFHVURJKSA-N. The full InChI is InChI=1S/C19H18N2O2/c22-19(23)18-10-15-14-8-4-5-9-16(14)20-17(15)12-21(18)11-13-6-2-1-3-7-13/h1-9,18,20H,10-12H2,(H,22,23)/t18-/m0/s1.
What are the key properties of (3S)-2-benzyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid?
(3S)-2-benzyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid has a molecular weight of 306.37 g/mol, XLogP of 3.18, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-benzyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid is sourced from PubChem (CID 57400765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).