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

C19H16N2O3 — CID 40548372

IUPAC(1S,3S)-1-benzoyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
SMILESO=C(O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](C(=O)c2ccccc2)N1
InChIInChI=1S/C19H16N2O3/c22-18(11-6-2-1-3-7-11)17-16-13(10-15(21-17)19(23)24)12-8-4-5-9-14(12)20-16/h1-9,15,17,20-21H,10H2,(H,23,24)/t15-,17-/m0/s1
InChIKeyVBTRZHCQMRSRTK-RDJZCZTQSA-N
MW320.35 g/mol
LogP2.69
Rot. Bonds3

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

(1S,3S)-1-benzoyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid (PubChem CID 40548372) has the molecular formula C19H16N2O3 and a molecular weight of 320.35 g/mol. Its IUPAC name is (1S,3S)-1-benzoyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid.

Molecular Properties

Compound Name(1S,3S)-1-benzoyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
PubChem CID40548372
Molecular FormulaC19H16N2O3
Molecular Weight320.35 g/mol
Exact Mass320.12
IUPAC Name(1S,3S)-1-benzoyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
SMILESO=C(O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](C(=O)c2ccccc2)N1
InChIInChI=1S/C19H16N2O3/c22-18(11-6-2-1-3-7-11)17-16-13(10-15(21-17)19(23)24)12-8-4-5-9-14(12)20-16/h1-9,15,17,20-21H,10H2,(H,23,24)/t15-,17-/m0/s1
InChIKeyVBTRZHCQMRSRTK-RDJZCZTQSA-N
XLogP2.69
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,3S)-1-benzoyl-2,3,4,9-tetrahydro-1H-pyrido[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

1-(1H-indole-3-carbonyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 56935490
(1S,3R)-1-(4-fluorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 745288
(1R,3R)-1-(4-hydroxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 2246123
(1S,3R)-1-(2-bromophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 987156
(1S,3R)-1-(9H-fluoren-9-ylmethoxycarbonyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 51922470
(1R,3S)-1-(2-fluorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 744809
1-(2-fluorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 3599778
(1S,3S)-1-(4-chlorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 744952
(1S,3R)-1-(2-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 854864
(1S,3S)-1-(4-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 712336
1-(3-iodophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 5196840
1-[4-[hydroxy(oxido)amino]phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 163178179

Frequently Asked Questions

What is the IUPAC name of (1S,3S)-1-benzoyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid?
The IUPAC name of (1S,3S)-1-benzoyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid (CID 40548372) is (1S,3S)-1-benzoyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid.
What is the SMILES notation for (1S,3S)-1-benzoyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid?
The canonical SMILES for (1S,3S)-1-benzoyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid is O=C(O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](C(=O)c2ccccc2)N1.
What is the InChIKey of (1S,3S)-1-benzoyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid?
The InChIKey is VBTRZHCQMRSRTK-RDJZCZTQSA-N. The full InChI is InChI=1S/C19H16N2O3/c22-18(11-6-2-1-3-7-11)17-16-13(10-15(21-17)19(23)24)12-8-4-5-9-14(12)20-16/h1-9,15,17,20-21H,10H2,(H,23,24)/t15-,17-/m0/s1.
What are the key properties of (1S,3S)-1-benzoyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid?
(1S,3S)-1-benzoyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid has a molecular weight of 320.35 g/mol, XLogP of 2.69, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S)-1-benzoyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid is sourced from PubChem (CID 40548372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).