3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-2-pyridin-2-ylindole-6-carboxylic acid

C24H27N3O3 — CID 46232609

IUPAC3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-2-pyridin-2-ylindole-6-carboxylic acid
SMILESCN(C)C(=O)Cn1c(-c2ccccn2)c(C2CCCCC2)c2ccc(C(=O)O)cc21
InChIInChI=1S/C24H27N3O3/c1-26(2)21(28)15-27-20-14-17(24(29)30)11-12-18(20)22(16-8-4-3-5-9-16)23(27)19-10-6-7-13-25-19/h6-7,10-14,16H,3-5,8-9,15H2,1-2H3,(H,29,30)
InChIKeyWKYIXBPCGFZISY-UHFFFAOYSA-N
MW405.50 g/mol
LogP4.54
Rot. Bonds5

About 3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-2-pyridin-2-ylindole-6-carboxylic acid

3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-2-pyridin-2-ylindole-6-carboxylic acid (PubChem CID 46232609) has the molecular formula C24H27N3O3 and a molecular weight of 405.50 g/mol. Its IUPAC name is 3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-2-pyridin-2-ylindole-6-carboxylic acid.

Molecular Properties

Compound Name3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-2-pyridin-2-ylindole-6-carboxylic acid
PubChem CID46232609
Molecular FormulaC24H27N3O3
Molecular Weight405.50 g/mol
Exact Mass405.21
IUPAC Name3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-2-pyridin-2-ylindole-6-carboxylic acid
SMILESCN(C)C(=O)Cn1c(-c2ccccn2)c(C2CCCCC2)c2ccc(C(=O)O)cc21
InChIInChI=1S/C24H27N3O3/c1-26(2)21(28)15-27-20-14-17(24(29)30)11-12-18(20)22(16-8-4-3-5-9-16)23(27)19-10-6-7-13-25-19/h6-7,10-14,16H,3-5,8-9,15H2,1-2H3,(H,29,30)
InChIKeyWKYIXBPCGFZISY-UHFFFAOYSA-N
XLogP4.54
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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
2-(4-Chloro-phenyl)-3-cyclohexyl-1-dimethylcarbamoylmethyl-1H-indole-6-carboxylic acid
CID 5275447
3-Cyclohexyl-1-dimethylcarbamoylmethyl-2-(3-fluoro-phenyl)-1H-indole-6-carboxylic acid
CID 5275448
3-Cyclohexyl-1-dimethylcarbamoylmethyl-2-p-tolyl-1H-indole-6-carboxylic acid
CID 5275449
1-benzyl-1H-indole-3-carboxylic acid
CID 33671
1-Methylindole-3-carboxylic acid
CID 854040
Bilb-1941
CID 56949326
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
4-(7,7,10,10-Tetramethyl-1-pyridin-3-yl-4,5,8,9-tetrahydronaphtho[2,3-g]indol-3-yl)benzoic acid
CID 10322761
4-[7,7,10,10-Tetramethyl-1-(pyridin-2-ylmethyl)-4,5,8,9-tetrahydronaphtho[2,3-g]indol-3-yl]benzoic acid
CID 10390876
US9682968, Example-25a (+)
CID 90466447
3-Cyclohexyl-1-methyl-2-phenyl-indole-6-carboxylic acid
CID 514257

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-2-pyridin-2-ylindole-6-carboxylic acid?
The IUPAC name of 3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-2-pyridin-2-ylindole-6-carboxylic acid (CID 46232609) is 3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-2-pyridin-2-ylindole-6-carboxylic acid.
What is the SMILES notation for 3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-2-pyridin-2-ylindole-6-carboxylic acid?
The canonical SMILES for 3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-2-pyridin-2-ylindole-6-carboxylic acid is CN(C)C(=O)Cn1c(-c2ccccn2)c(C2CCCCC2)c2ccc(C(=O)O)cc21.
What is the InChIKey of 3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-2-pyridin-2-ylindole-6-carboxylic acid?
The InChIKey is WKYIXBPCGFZISY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O3/c1-26(2)21(28)15-27-20-14-17(24(29)30)11-12-18(20)22(16-8-4-3-5-9-16)23(27)19-10-6-7-13-25-19/h6-7,10-14,16H,3-5,8-9,15H2,1-2H3,(H,29,30).
What are the key properties of 3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-2-pyridin-2-ylindole-6-carboxylic acid?
3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-2-pyridin-2-ylindole-6-carboxylic acid has a molecular weight of 405.50 g/mol, XLogP of 4.54, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-2-pyridin-2-ylindole-6-carboxylic acid is sourced from PubChem (CID 46232609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).