1,3,4,9-tetrahydropyrido[3,4-b]indole-1,2-dicarboxylic acid

C13H12N2O4 — CID 90810083

IUPAC1,3,4,9-tetrahydropyrido[3,4-b]indole-1,2-dicarboxylic acid
SMILESO=C(O)C1c2[nH]c3ccccc3c2CCN1C(=O)O
InChIInChI=1S/C13H12N2O4/c16-12(17)11-10-8(5-6-15(11)13(18)19)7-3-1-2-4-9(7)14-10/h1-4,11,14H,5-6H2,(H,16,17)(H,18,19)
InChIKeyXFQBHONVUUSFFR-UHFFFAOYSA-N
MW260.25 g/mol
LogP1.83
Rot. Bonds1

About 1,3,4,9-tetrahydropyrido[3,4-b]indole-1,2-dicarboxylic acid

1,3,4,9-tetrahydropyrido[3,4-b]indole-1,2-dicarboxylic acid (PubChem CID 90810083) has the molecular formula C13H12N2O4 and a molecular weight of 260.25 g/mol. Its IUPAC name is 1,3,4,9-tetrahydropyrido[3,4-b]indole-1,2-dicarboxylic acid.

Molecular Properties

Compound Name1,3,4,9-tetrahydropyrido[3,4-b]indole-1,2-dicarboxylic acid
PubChem CID90810083
Molecular FormulaC13H12N2O4
Molecular Weight260.25 g/mol
Exact Mass260.08
IUPAC Name1,3,4,9-tetrahydropyrido[3,4-b]indole-1,2-dicarboxylic acid
SMILESO=C(O)C1c2[nH]c3ccccc3c2CCN1C(=O)O
InChIInChI=1S/C13H12N2O4/c16-12(17)11-10-8(5-6-15(11)13(18)19)7-3-1-2-4-9(7)14-10/h1-4,11,14H,5-6H2,(H,16,17)(H,18,19)
InChIKeyXFQBHONVUUSFFR-UHFFFAOYSA-N
XLogP1.83
TPSA93.63 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.25
LogP ≤ 51.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1,3,4,9-tetrahydropyrido[3,4-b]indole-1,2-dicarboxylic 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

2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-1-carboxylic acid
CID 83756423
2-(4-tert-butylphenyl)sulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-1-carboxylic acid
CID 25118876
1-[(1R)-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-one
CID 94208009
(1R)-1-methyl-N-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 975742
[(1R)-1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-phenylmethanone
CID 92730385
1-[(1S)-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]butan-1-one
CID 92730348
4-(1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)benzonitrile
CID 25217360
(4-chlorophenyl)-(1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone
CID 5213345
(4-methylphenyl)-[(1R)-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone
CID 40544446
N-acetyl-N-ethyl-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 118884588
6-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-1-carboxylic acid
CID 127239982
1-ethyl-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylic acid
CID 130233348

Frequently Asked Questions

What is the IUPAC name of 1,3,4,9-tetrahydropyrido[3,4-b]indole-1,2-dicarboxylic acid?
The IUPAC name of 1,3,4,9-tetrahydropyrido[3,4-b]indole-1,2-dicarboxylic acid (CID 90810083) is 1,3,4,9-tetrahydropyrido[3,4-b]indole-1,2-dicarboxylic acid.
What is the SMILES notation for 1,3,4,9-tetrahydropyrido[3,4-b]indole-1,2-dicarboxylic acid?
The canonical SMILES for 1,3,4,9-tetrahydropyrido[3,4-b]indole-1,2-dicarboxylic acid is O=C(O)C1c2[nH]c3ccccc3c2CCN1C(=O)O.
What is the InChIKey of 1,3,4,9-tetrahydropyrido[3,4-b]indole-1,2-dicarboxylic acid?
The InChIKey is XFQBHONVUUSFFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O4/c16-12(17)11-10-8(5-6-15(11)13(18)19)7-3-1-2-4-9(7)14-10/h1-4,11,14H,5-6H2,(H,16,17)(H,18,19).
What are the key properties of 1,3,4,9-tetrahydropyrido[3,4-b]indole-1,2-dicarboxylic acid?
1,3,4,9-tetrahydropyrido[3,4-b]indole-1,2-dicarboxylic acid has a molecular weight of 260.25 g/mol, XLogP of 1.83, 1 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,4,9-tetrahydropyrido[3,4-b]indole-1,2-dicarboxylic acid is sourced from PubChem (CID 90810083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).