3-cyclohexyl-2-(4-phenylmethoxyphenyl)-1-(pyridin-2-ylmethyl)indole-6-carboxylic acid

C34H32N2O3 — CID 11272317

IUPAC3-cyclohexyl-2-(4-phenylmethoxyphenyl)-1-(pyridin-2-ylmethyl)indole-6-carboxylic acid
SMILESO=C(O)c1ccc2c(C3CCCCC3)c(-c3ccc(OCc4ccccc4)cc3)n(Cc3ccccn3)c2c1
InChIInChI=1S/C34H32N2O3/c37-34(38)27-16-19-30-31(21-27)36(22-28-13-7-8-20-35-28)33(32(30)25-11-5-2-6-12-25)26-14-17-29(18-15-26)39-23-24-9-3-1-4-10-24/h1,3-4,7-10,13-21,25H,2,5-6,11-12,22-23H2,(H,37,38)
InChIKeyPVVUSDGZTDLBFL-UHFFFAOYSA-N
MW516.64 g/mol
LogP8.08
Rot. Bonds8

About 3-cyclohexyl-2-(4-phenylmethoxyphenyl)-1-(pyridin-2-ylmethyl)indole-6-carboxylic acid

3-cyclohexyl-2-(4-phenylmethoxyphenyl)-1-(pyridin-2-ylmethyl)indole-6-carboxylic acid (PubChem CID 11272317) has the molecular formula C34H32N2O3 and a molecular weight of 516.64 g/mol. Its IUPAC name is 3-cyclohexyl-2-(4-phenylmethoxyphenyl)-1-(pyridin-2-ylmethyl)indole-6-carboxylic acid.

Molecular Properties

Compound Name3-cyclohexyl-2-(4-phenylmethoxyphenyl)-1-(pyridin-2-ylmethyl)indole-6-carboxylic acid
PubChem CID11272317
Molecular FormulaC34H32N2O3
Molecular Weight516.64 g/mol
Exact Mass516.24
IUPAC Name3-cyclohexyl-2-(4-phenylmethoxyphenyl)-1-(pyridin-2-ylmethyl)indole-6-carboxylic acid
SMILESO=C(O)c1ccc2c(C3CCCCC3)c(-c3ccc(OCc4ccccc4)cc3)n(Cc3ccccn3)c2c1
InChIInChI=1S/C34H32N2O3/c37-34(38)27-16-19-30-31(21-27)36(22-28-13-7-8-20-35-28)33(32(30)25-11-5-2-6-12-25)26-14-17-29(18-15-26)39-23-24-9-3-1-4-10-24/h1,3-4,7-10,13-21,25H,2,5-6,11-12,22-23H2,(H,37,38)
InChIKeyPVVUSDGZTDLBFL-UHFFFAOYSA-N
XLogP8.08
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.64
LogP ≤ 58.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Mk 3281
CID 49800096
1-[2-(4-Carboxypiperidin-1-Yl)-2-Oxoethyl]-3-Cyclohexyl-2-Furan-3-Yl-1h-Indole-6-Carboxylic Acid
CID 10435195
3-Cyclohexyl-1-dimethylcarbamoylmethyl-2-(4-methoxy-phenyl)-1H-indole-6-carboxylic acid
CID 5275450
4-{2-[6-(benzyloxy)-3-[(2,2,3,3-tetramethylcyclopropyl)carbonyl]-1H-indol-1-yl]ethyl}morpholine
CID 11676975
1-[2-(2,5-dimethylphenoxy)ethyl]indole-3-carboxylic Acid
CID 7345532
4-(3-{4-[(S)-1-(4-Isobutyl-phenyl)-ethoxy]-benzoyl}-indol-1-yl)-butyric acid
CID 9805325
2-(4-Benzyloxy-phenyl)-3-cyclohexyl-1-dimethylcarbamoylmethyl-1H-indole-6-carboxylic acid
CID 5275451
3-Cyclohexyl-1-dimethylcarbamoylmethyl-2-(6-methoxy-pyridin-3-yl)-1H-indole-6-carboxylic acid
CID 6480930
3-Cyclohexyl-1-[2-[4-(diethylamino)-1-piperidyl]-2-oxo-ethyl]-2-(4-methoxyphenyl)indole-6-carboxylic acid
CID 6480933
4-[7-Propan-2-yl-8-propan-2-yloxy-1-(pyridin-3-ylmethyl)-4,5-dihydrobenzo[g]indol-3-yl]benzoic acid
CID 10254584
4-[2-[4-[(2-Methylpyrrolo[3,4-c]quinolin-4-yl)oxymethyl]piperidin-1-yl]ethyl]benzoic acid
CID 44628198
3-Cyclohexyl-1-[2-[4-(dimethylamino)-1-piperidyl]-2-oxo-ethyl]-2-(4-methoxyphenyl)indole-6-carboxylic acid
CID 6480932

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-2-(4-phenylmethoxyphenyl)-1-(pyridin-2-ylmethyl)indole-6-carboxylic acid?
The IUPAC name of 3-cyclohexyl-2-(4-phenylmethoxyphenyl)-1-(pyridin-2-ylmethyl)indole-6-carboxylic acid (CID 11272317) is 3-cyclohexyl-2-(4-phenylmethoxyphenyl)-1-(pyridin-2-ylmethyl)indole-6-carboxylic acid.
What is the SMILES notation for 3-cyclohexyl-2-(4-phenylmethoxyphenyl)-1-(pyridin-2-ylmethyl)indole-6-carboxylic acid?
The canonical SMILES for 3-cyclohexyl-2-(4-phenylmethoxyphenyl)-1-(pyridin-2-ylmethyl)indole-6-carboxylic acid is O=C(O)c1ccc2c(C3CCCCC3)c(-c3ccc(OCc4ccccc4)cc3)n(Cc3ccccn3)c2c1.
What is the InChIKey of 3-cyclohexyl-2-(4-phenylmethoxyphenyl)-1-(pyridin-2-ylmethyl)indole-6-carboxylic acid?
The InChIKey is PVVUSDGZTDLBFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32N2O3/c37-34(38)27-16-19-30-31(21-27)36(22-28-13-7-8-20-35-28)33(32(30)25-11-5-2-6-12-25)26-14-17-29(18-15-26)39-23-24-9-3-1-4-10-24/h1,3-4,7-10,13-21,25H,2,5-6,11-12,22-23H2,(H,37,38).
What are the key properties of 3-cyclohexyl-2-(4-phenylmethoxyphenyl)-1-(pyridin-2-ylmethyl)indole-6-carboxylic acid?
3-cyclohexyl-2-(4-phenylmethoxyphenyl)-1-(pyridin-2-ylmethyl)indole-6-carboxylic acid has a molecular weight of 516.64 g/mol, XLogP of 8.08, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-2-(4-phenylmethoxyphenyl)-1-(pyridin-2-ylmethyl)indole-6-carboxylic acid is sourced from PubChem (CID 11272317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).