(6-cyano-3-cyclohexyl-2-phenylindol-1-yl) 3,3-dimethylbutanoate

C27H30N2O2 — CID 91464510

IUPAC(6-cyano-3-cyclohexyl-2-phenylindol-1-yl) 3,3-dimethylbutanoate
SMILESCC(C)(C)CC(=O)On1c(-c2ccccc2)c(C2CCCCC2)c2ccc(C#N)cc21
InChIInChI=1S/C27H30N2O2/c1-27(2,3)17-24(30)31-29-23-16-19(18-28)14-15-22(23)25(20-10-6-4-7-11-20)26(29)21-12-8-5-9-13-21/h5,8-9,12-16,20H,4,6-7,10-11,17H2,1-3H3
InChIKeyOOCCSZFNHRCNQT-UHFFFAOYSA-N
MW414.55 g/mol
LogP6.62
Rot. Bonds4

About (6-cyano-3-cyclohexyl-2-phenylindol-1-yl) 3,3-dimethylbutanoate

(6-cyano-3-cyclohexyl-2-phenylindol-1-yl) 3,3-dimethylbutanoate (PubChem CID 91464510) has the molecular formula C27H30N2O2 and a molecular weight of 414.55 g/mol. Its IUPAC name is (6-cyano-3-cyclohexyl-2-phenylindol-1-yl) 3,3-dimethylbutanoate.

Molecular Properties

Compound Name(6-cyano-3-cyclohexyl-2-phenylindol-1-yl) 3,3-dimethylbutanoate
PubChem CID91464510
Molecular FormulaC27H30N2O2
Molecular Weight414.55 g/mol
Exact Mass414.23
IUPAC Name(6-cyano-3-cyclohexyl-2-phenylindol-1-yl) 3,3-dimethylbutanoate
SMILESCC(C)(C)CC(=O)On1c(-c2ccccc2)c(C2CCCCC2)c2ccc(C#N)cc21
InChIInChI=1S/C27H30N2O2/c1-27(2,3)17-24(30)31-29-23-16-19(18-28)14-15-22(23)25(20-10-6-4-7-11-20)26(29)21-12-8-5-9-13-21/h5,8-9,12-16,20H,4,6-7,10-11,17H2,1-3H3
InChIKeyOOCCSZFNHRCNQT-UHFFFAOYSA-N
XLogP6.62
TPSA55.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.55
LogP ≤ 56.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2-bromo-6-cyano-3-cyclohexylindol-1-yl) 3,3-dimethylbutanoate
CID 90977095
azane;1,3-dicyclohexyl-5-(2-methoxyethoxymethyl)-2-phenylindole
CID 175541381
1-benzyl-3-cyclohexyl-2-phenylindole-5-carboxylic acid
CID 11774213
methyl 3-(4-cyanophenyl)-3-cyclopentylbutanoate
CID 70972093
1-(3-cycloheptyl-1-methyl-2-phenylindol-6-yl)ethenol
CID 142999777
6-cyano-13-cyclohexyl-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid
CID 68613525
3-cyclohexyl-1-[2-(ethenylamino)-2-oxoethyl]-2-phenylindole-6-carboxylic acid
CID 11211801
3-cyclohexyl-2-phenyl-1-(pyridin-3-ylmethyl)indole-6-carboxylic acid
CID 11178349
1,3-dicyclopentyl-5-(2-methoxyethoxymethyl)-2-phenylindole
CID 175541374
methyl 2-[1-[(4-cyano-2-methylphenyl)methyl]piperidin-2-yl]acetate
CID 114485226
2-(3-cyclohexyl-2-phenylindol-1-yl)-1-(dimethylamino)ethanol
CID 141127629
methyl 2-(4-chlorophenyl)-3-cyclohexyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indole-6-carboxylate
CID 11248662

Frequently Asked Questions

What is the IUPAC name of (6-cyano-3-cyclohexyl-2-phenylindol-1-yl) 3,3-dimethylbutanoate?
The IUPAC name of (6-cyano-3-cyclohexyl-2-phenylindol-1-yl) 3,3-dimethylbutanoate (CID 91464510) is (6-cyano-3-cyclohexyl-2-phenylindol-1-yl) 3,3-dimethylbutanoate.
What is the SMILES notation for (6-cyano-3-cyclohexyl-2-phenylindol-1-yl) 3,3-dimethylbutanoate?
The canonical SMILES for (6-cyano-3-cyclohexyl-2-phenylindol-1-yl) 3,3-dimethylbutanoate is CC(C)(C)CC(=O)On1c(-c2ccccc2)c(C2CCCCC2)c2ccc(C#N)cc21.
What is the InChIKey of (6-cyano-3-cyclohexyl-2-phenylindol-1-yl) 3,3-dimethylbutanoate?
The InChIKey is OOCCSZFNHRCNQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O2/c1-27(2,3)17-24(30)31-29-23-16-19(18-28)14-15-22(23)25(20-10-6-4-7-11-20)26(29)21-12-8-5-9-13-21/h5,8-9,12-16,20H,4,6-7,10-11,17H2,1-3H3.
What are the key properties of (6-cyano-3-cyclohexyl-2-phenylindol-1-yl) 3,3-dimethylbutanoate?
(6-cyano-3-cyclohexyl-2-phenylindol-1-yl) 3,3-dimethylbutanoate has a molecular weight of 414.55 g/mol, XLogP of 6.62, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-cyano-3-cyclohexyl-2-phenylindol-1-yl) 3,3-dimethylbutanoate is sourced from PubChem (CID 91464510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).