3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carboxylic acid

C21H22N2O2 — CID 514262

IUPAC3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carboxylic acid
SMILESCn1c(-c2ccccn2)c(C2CCCCC2)c2ccc(C(=O)O)cc21
InChIInChI=1S/C21H22N2O2/c1-23-18-13-15(21(24)25)10-11-16(18)19(14-7-3-2-4-8-14)20(23)17-9-5-6-12-22-17/h5-6,9-14H,2-4,7-8H2,1H3,(H,24,25)
InChIKeyJXMRHSOBYAONNP-UHFFFAOYSA-N
MW334.42 g/mol
LogP4.99
Rot. Bonds3

About 3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carboxylic acid

3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carboxylic acid (PubChem CID 514262) has the molecular formula C21H22N2O2 and a molecular weight of 334.42 g/mol. Its IUPAC name is 3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carboxylic acid.

Molecular Properties

Compound Name3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carboxylic acid
PubChem CID514262
Molecular FormulaC21H22N2O2
Molecular Weight334.42 g/mol
Exact Mass334.17
IUPAC Name3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carboxylic acid
SMILESCn1c(-c2ccccn2)c(C2CCCCC2)c2ccc(C(=O)O)cc21
InChIInChI=1S/C21H22N2O2/c1-23-18-13-15(21(24)25)10-11-16(18)19(14-7-3-2-4-8-14)20(23)17-9-5-6-12-22-17/h5-6,9-14H,2-4,7-8H2,1H3,(H,24,25)
InChIKeyJXMRHSOBYAONNP-UHFFFAOYSA-N
XLogP4.99
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-Cyclohexyl-1-(2-morpholin-4-YL-2-oxoethyl)-2-phenyl-1H-indole-6-carboxylic acid
CID 4369534
1H-indole-6-carboxylic acid
CID 595230
1-Methylindole-3-carboxylic acid
CID 854040
Cinchoninic acid, 2-(3-pyridyl)-
CID 24067
2-(Pyridin-2-yl)quinoline-4-carboxylic acid
CID 24103
2-(Pyridin-4-yl)quinoline-4-carboxylic acid
CID 26587
1-benzyl-1H-indole-3-carboxylic acid
CID 33671
3-Methyl-2-(3-pyridyl)-1-indoleoctanoic acid
CID 119553
1-Methyl-3-[4-(1-methyl-1H-indol-3-yl)-2,5-dioxo-2,5-dihydro-1H-pyrrol-3-yl]-1H-indole-6-carboxylic acid
CID 5327687
methyl 1-(oxan-4-ylmethyl)-3-[(2,2,3,3-tetramethylcyclopropyl)carbonyl]-1H-indole-6-carboxylate
CID 11632670
3-[2-(Dimethylamino)ethylcarbamoyl]pyrido[1,2-a]indole-10-carboxylic acid
CID 56589667
2-(4-Chloro-phenyl)-3-cyclohexyl-1-dimethylcarbamoylmethyl-1H-indole-6-carboxylic acid
CID 5275447

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carboxylic acid?
The IUPAC name of 3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carboxylic acid (CID 514262) is 3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carboxylic acid.
What is the SMILES notation for 3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carboxylic acid?
The canonical SMILES for 3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carboxylic acid is Cn1c(-c2ccccn2)c(C2CCCCC2)c2ccc(C(=O)O)cc21.
What is the InChIKey of 3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carboxylic acid?
The InChIKey is JXMRHSOBYAONNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O2/c1-23-18-13-15(21(24)25)10-11-16(18)19(14-7-3-2-4-8-14)20(23)17-9-5-6-12-22-17/h5-6,9-14H,2-4,7-8H2,1H3,(H,24,25).
What are the key properties of 3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carboxylic acid?
3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carboxylic acid has a molecular weight of 334.42 g/mol, XLogP of 4.99, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carboxylic acid is sourced from PubChem (CID 514262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).