3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-2-(4-phenylmethoxyphenyl)indole-6-carboxylic acid

C32H34N2O4 — CID 5275451

IUPAC3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-2-(4-phenylmethoxyphenyl)indole-6-carboxylic acid
SMILESCN(C)C(=O)Cn1c(-c2ccc(OCc3ccccc3)cc2)c(C2CCCCC2)c2ccc(C(=O)O)cc21
InChIInChI=1S/C32H34N2O4/c1-33(2)29(35)20-34-28-19-25(32(36)37)15-18-27(28)30(23-11-7-4-8-12-23)31(34)24-13-16-26(17-14-24)38-21-22-9-5-3-6-10-22/h3,5-6,9-10,13-19,23H,4,7-8,11-12,20-21H2,1-2H3,(H,36,37)
InChIKeyVNEYLOUNWHERRV-UHFFFAOYSA-N
MW510.63 g/mol
LogP6.72
Rot. Bonds8

About 3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-2-(4-phenylmethoxyphenyl)indole-6-carboxylic acid

3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-2-(4-phenylmethoxyphenyl)indole-6-carboxylic acid (PubChem CID 5275451) has the molecular formula C32H34N2O4 and a molecular weight of 510.63 g/mol. Its IUPAC name is 3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-2-(4-phenylmethoxyphenyl)indole-6-carboxylic acid.

Molecular Properties

Compound Name3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-2-(4-phenylmethoxyphenyl)indole-6-carboxylic acid
PubChem CID5275451
Molecular FormulaC32H34N2O4
Molecular Weight510.63 g/mol
Exact Mass510.25
IUPAC Name3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-2-(4-phenylmethoxyphenyl)indole-6-carboxylic acid
SMILESCN(C)C(=O)Cn1c(-c2ccc(OCc3ccccc3)cc2)c(C2CCCCC2)c2ccc(C(=O)O)cc21
InChIInChI=1S/C32H34N2O4/c1-33(2)29(35)20-34-28-19-25(32(36)37)15-18-27(28)30(23-11-7-4-8-12-23)31(34)24-13-16-26(17-14-24)38-21-22-9-5-3-6-10-22/h3,5-6,9-10,13-19,23H,4,7-8,11-12,20-21H2,1-2H3,(H,36,37)
InChIKeyVNEYLOUNWHERRV-UHFFFAOYSA-N
XLogP6.72
TPSA71.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.63
LogP ≤ 56.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-2-(4-phenylmethoxyphenyl)indole-6-carboxylic acid?
The IUPAC name of 3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-2-(4-phenylmethoxyphenyl)indole-6-carboxylic acid (CID 5275451) is 3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-2-(4-phenylmethoxyphenyl)indole-6-carboxylic acid.
What is the SMILES notation for 3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-2-(4-phenylmethoxyphenyl)indole-6-carboxylic acid?
The canonical SMILES for 3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-2-(4-phenylmethoxyphenyl)indole-6-carboxylic acid is CN(C)C(=O)Cn1c(-c2ccc(OCc3ccccc3)cc2)c(C2CCCCC2)c2ccc(C(=O)O)cc21.
What is the InChIKey of 3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-2-(4-phenylmethoxyphenyl)indole-6-carboxylic acid?
The InChIKey is VNEYLOUNWHERRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N2O4/c1-33(2)29(35)20-34-28-19-25(32(36)37)15-18-27(28)30(23-11-7-4-8-12-23)31(34)24-13-16-26(17-14-24)38-21-22-9-5-3-6-10-22/h3,5-6,9-10,13-19,23H,4,7-8,11-12,20-21H2,1-2H3,(H,36,37).
What are the key properties of 3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-2-(4-phenylmethoxyphenyl)indole-6-carboxylic acid?
3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-2-(4-phenylmethoxyphenyl)indole-6-carboxylic acid has a molecular weight of 510.63 g/mol, XLogP of 6.72, 8 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-(4-phenylmethoxyphenyl)indole-6-carboxylic acid is sourced from PubChem (CID 5275451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).