2-benzoylspiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,1'-cyclohexane]-3-carboxylic acid

C24H24N2O3 — CID 146036440

IUPAC2-benzoylspiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,1'-cyclohexane]-3-carboxylic acid
SMILESO=C(O)C1Cc2c([nH]c3ccccc23)C2(CCCCC2)N1C(=O)c1ccccc1
InChIInChI=1S/C24H24N2O3/c27-22(16-9-3-1-4-10-16)26-20(23(28)29)15-18-17-11-5-6-12-19(17)25-21(18)24(26)13-7-2-8-14-24/h1,3-6,9-12,20,25H,2,7-8,13-15H2,(H,28,29)
InChIKeyAUUWRHIARLDDRH-UHFFFAOYSA-N
MW388.47 g/mol
LogP4.48
Rot. Bonds2

About 2-benzoylspiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,1'-cyclohexane]-3-carboxylic acid

2-benzoylspiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,1'-cyclohexane]-3-carboxylic acid (PubChem CID 146036440) has the molecular formula C24H24N2O3 and a molecular weight of 388.47 g/mol. Its IUPAC name is 2-benzoylspiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,1'-cyclohexane]-3-carboxylic acid.

Molecular Properties

Compound Name2-benzoylspiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,1'-cyclohexane]-3-carboxylic acid
PubChem CID146036440
Molecular FormulaC24H24N2O3
Molecular Weight388.47 g/mol
Exact Mass388.18
IUPAC Name2-benzoylspiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,1'-cyclohexane]-3-carboxylic acid
SMILESO=C(O)C1Cc2c([nH]c3ccccc23)C2(CCCCC2)N1C(=O)c1ccccc1
InChIInChI=1S/C24H24N2O3/c27-22(16-9-3-1-4-10-16)26-20(23(28)29)15-18-17-11-5-6-12-19(17)25-21(18)24(26)13-7-2-8-14-24/h1,3-6,9-12,20,25H,2,7-8,13-15H2,(H,28,29)
InChIKeyAUUWRHIARLDDRH-UHFFFAOYSA-N
XLogP4.48
TPSA73.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.47
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 2-benzoylspiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,1'-cyclohexane]-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

(3R)-spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,1'-cyclohexane]-3-carboxylic acid
CID 6919140
acetic acid;spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,1'-cyclohexane]-3-carboxylic acid
CID 44667494
methyl (3R)-spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,1'-cyclohexane]-3-carboxylate
CID 51671010
acetic acid;methyl (3S)-spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,1'-cyclopentane]-3-carboxylate
CID 52993766
methyl spiro[2,3,4,9-tetrahydropyrido[3,4-b]indol-2-ium-1,1'-cyclopentane]-3-carboxylate
CID 3277949
(5R,11bR)-3-oxo-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indole-5-carboxylic acid
CID 6995638
ethyl spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,1'-cyclohexane]-2-carboxylate
CID 143235035
(3S)-2-benzyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid
CID 57400765
(5S,11bR)-N-benzyl-11b-tert-butyl-3-oxo-2,5,6,11-tetrahydro-1H-indolizino[8,7-b]indole-5-carboxamide
CID 101253033
21-hydroxy-14-oxo-11,12-dihydro-3H-yohimban-12-carboxylic acid
CID 73254373
spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,1'-cycloheptane]
CID 10083666
ethyl spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,1'-cyclobutane]-3-carboxylate
CID 138114395

Frequently Asked Questions

What is the IUPAC name of 2-benzoylspiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,1'-cyclohexane]-3-carboxylic acid?
The IUPAC name of 2-benzoylspiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,1'-cyclohexane]-3-carboxylic acid (CID 146036440) is 2-benzoylspiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,1'-cyclohexane]-3-carboxylic acid.
What is the SMILES notation for 2-benzoylspiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,1'-cyclohexane]-3-carboxylic acid?
The canonical SMILES for 2-benzoylspiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,1'-cyclohexane]-3-carboxylic acid is O=C(O)C1Cc2c([nH]c3ccccc23)C2(CCCCC2)N1C(=O)c1ccccc1.
What is the InChIKey of 2-benzoylspiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,1'-cyclohexane]-3-carboxylic acid?
The InChIKey is AUUWRHIARLDDRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O3/c27-22(16-9-3-1-4-10-16)26-20(23(28)29)15-18-17-11-5-6-12-19(17)25-21(18)24(26)13-7-2-8-14-24/h1,3-6,9-12,20,25H,2,7-8,13-15H2,(H,28,29).
What are the key properties of 2-benzoylspiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,1'-cyclohexane]-3-carboxylic acid?
2-benzoylspiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,1'-cyclohexane]-3-carboxylic acid has a molecular weight of 388.47 g/mol, XLogP of 4.48, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzoylspiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,1'-cyclohexane]-3-carboxylic acid is sourced from PubChem (CID 146036440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).