6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylic acid

C12H11ClN2O2 — CID 23149892

IUPAC6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylic acid
SMILESO=C(O)N1CCc2c([nH]c3ccc(Cl)cc23)C1
InChIInChI=1S/C12H11ClN2O2/c13-7-1-2-10-9(5-7)8-3-4-15(12(16)17)6-11(8)14-10/h1-2,5,14H,3-4,6H2,(H,16,17)
InChIKeyXTVNSBTVPXPKMA-UHFFFAOYSA-N
MW250.68 g/mol
LogP2.86
Rot. Bonds

About 6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylic acid

6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylic acid (PubChem CID 23149892) has the molecular formula C12H11ClN2O2 and a molecular weight of 250.68 g/mol. Its IUPAC name is 6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylic acid.

Molecular Properties

Compound Name6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylic acid
PubChem CID23149892
Molecular FormulaC12H11ClN2O2
Molecular Weight250.68 g/mol
Exact Mass250.05
IUPAC Name6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylic acid
SMILESO=C(O)N1CCc2c([nH]c3ccc(Cl)cc23)C1
InChIInChI=1S/C12H11ClN2O2/c13-7-1-2-10-9(5-7)8-3-4-15(12(16)17)6-11(8)14-10/h1-2,5,14H,3-4,6H2,(H,16,17)
InChIKeyXTVNSBTVPXPKMA-UHFFFAOYSA-N
XLogP2.86
TPSA56.33 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.68
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-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

ST-1936
CID 9921064
5-chloro-2-methyl-3-(1,2,3,6-tetrahydro-4-pyridinyl)-1H-indole
CID 10131112
3-Chlorocarbazole
CID 520302
8-chloro-1H,2H,3H,4H-pyrazino[1,2-a]indole
CID 14595512
5-chloro-2-(piperidine-1-carbonyl)-1H-indole
CID 3939214
6-Chloro-2,3,4,9-tetrahydro-1H-beta-carboline hydrochloride
CID 19807233
6-Chloro-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole hydrochloride
CID 24761095
5-chloro-2-phenyl-1H-indole
CID 1481465
6-Chloro-2,3,4,9-tetrahydro-1H-carbazol-1-amine
CID 17743497
1H-Pyrido(3,4-b)indol-1-one, 2,3,4,9-tetrahydro-6-chloro-
CID 197964
8-Chloro-2,3,4,5-tetrahydro-1H-pyrido(4,3-b)indole
CID 904970
8-chloro-2-methyl-1H,2H,3H,4H,5H-pyrido(4,3-b)indole
CID 19615

Frequently Asked Questions

What is the IUPAC name of 6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylic acid?
The IUPAC name of 6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylic acid (CID 23149892) is 6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylic acid.
What is the SMILES notation for 6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylic acid?
The canonical SMILES for 6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylic acid is O=C(O)N1CCc2c([nH]c3ccc(Cl)cc23)C1.
What is the InChIKey of 6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylic acid?
The InChIKey is XTVNSBTVPXPKMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2O2/c13-7-1-2-10-9(5-7)8-3-4-15(12(16)17)6-11(8)14-10/h1-2,5,14H,3-4,6H2,(H,16,17).
What are the key properties of 6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylic acid?
6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylic acid has a molecular weight of 250.68 g/mol, XLogP of 2.86, 0 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylic acid is sourced from PubChem (CID 23149892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).