3-cyclohexyl-1-[2-[methyl(propan-2-yl)amino]-2-oxoethyl]-2-phenylindole-6-carboxylic acid

C27H32N2O3 — CID 6480885

IUPAC3-cyclohexyl-1-[2-[methyl(propan-2-yl)amino]-2-oxoethyl]-2-phenylindole-6-carboxylic acid
SMILESCC(C)N(C)C(=O)Cn1c(-c2ccccc2)c(C2CCCCC2)c2ccc(C(=O)O)cc21
InChIInChI=1S/C27H32N2O3/c1-18(2)28(3)24(30)17-29-23-16-21(27(31)32)14-15-22(23)25(19-10-6-4-7-11-19)26(29)20-12-8-5-9-13-20/h5,8-9,12-16,18-19H,4,6-7,10-11,17H2,1-3H3,(H,31,32)
InChIKeyNXFKRXRDCGXBNM-UHFFFAOYSA-N
MW432.56 g/mol
LogP5.92
Rot. Bonds6

About 3-cyclohexyl-1-[2-[methyl(propan-2-yl)amino]-2-oxoethyl]-2-phenylindole-6-carboxylic acid

3-cyclohexyl-1-[2-[methyl(propan-2-yl)amino]-2-oxoethyl]-2-phenylindole-6-carboxylic acid (PubChem CID 6480885) has the molecular formula C27H32N2O3 and a molecular weight of 432.56 g/mol. Its IUPAC name is 3-cyclohexyl-1-[2-[methyl(propan-2-yl)amino]-2-oxoethyl]-2-phenylindole-6-carboxylic acid.

Molecular Properties

Compound Name3-cyclohexyl-1-[2-[methyl(propan-2-yl)amino]-2-oxoethyl]-2-phenylindole-6-carboxylic acid
PubChem CID6480885
Molecular FormulaC27H32N2O3
Molecular Weight432.56 g/mol
Exact Mass432.24
IUPAC Name3-cyclohexyl-1-[2-[methyl(propan-2-yl)amino]-2-oxoethyl]-2-phenylindole-6-carboxylic acid
SMILESCC(C)N(C)C(=O)Cn1c(-c2ccccc2)c(C2CCCCC2)c2ccc(C(=O)O)cc21
InChIInChI=1S/C27H32N2O3/c1-18(2)28(3)24(30)17-29-23-16-21(27(31)32)14-15-22(23)25(19-10-6-4-7-11-19)26(29)20-12-8-5-9-13-20/h5,8-9,12-16,18-19H,4,6-7,10-11,17H2,1-3H3,(H,31,32)
InChIKeyNXFKRXRDCGXBNM-UHFFFAOYSA-N
XLogP5.92
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.56
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-1-[2-[methyl(propan-2-yl)amino]-2-oxoethyl]-2-phenylindole-6-carboxylic acid?
The IUPAC name of 3-cyclohexyl-1-[2-[methyl(propan-2-yl)amino]-2-oxoethyl]-2-phenylindole-6-carboxylic acid (CID 6480885) is 3-cyclohexyl-1-[2-[methyl(propan-2-yl)amino]-2-oxoethyl]-2-phenylindole-6-carboxylic acid.
What is the SMILES notation for 3-cyclohexyl-1-[2-[methyl(propan-2-yl)amino]-2-oxoethyl]-2-phenylindole-6-carboxylic acid?
The canonical SMILES for 3-cyclohexyl-1-[2-[methyl(propan-2-yl)amino]-2-oxoethyl]-2-phenylindole-6-carboxylic acid is CC(C)N(C)C(=O)Cn1c(-c2ccccc2)c(C2CCCCC2)c2ccc(C(=O)O)cc21.
What is the InChIKey of 3-cyclohexyl-1-[2-[methyl(propan-2-yl)amino]-2-oxoethyl]-2-phenylindole-6-carboxylic acid?
The InChIKey is NXFKRXRDCGXBNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O3/c1-18(2)28(3)24(30)17-29-23-16-21(27(31)32)14-15-22(23)25(19-10-6-4-7-11-19)26(29)20-12-8-5-9-13-20/h5,8-9,12-16,18-19H,4,6-7,10-11,17H2,1-3H3,(H,31,32).
What are the key properties of 3-cyclohexyl-1-[2-[methyl(propan-2-yl)amino]-2-oxoethyl]-2-phenylindole-6-carboxylic acid?
3-cyclohexyl-1-[2-[methyl(propan-2-yl)amino]-2-oxoethyl]-2-phenylindole-6-carboxylic acid has a molecular weight of 432.56 g/mol, XLogP of 5.92, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-1-[2-[methyl(propan-2-yl)amino]-2-oxoethyl]-2-phenylindole-6-carboxylic acid is sourced from PubChem (CID 6480885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).