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

C25H27ClN2O3 — CID 5275447

IUPAC2-(4-chlorophenyl)-3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]indole-6-carboxylic acid
SMILESCN(C)C(=O)Cn1c(-c2ccc(Cl)cc2)c(C2CCCCC2)c2ccc(C(=O)O)cc21
InChIInChI=1S/C25H27ClN2O3/c1-27(2)22(29)15-28-21-14-18(25(30)31)10-13-20(21)23(16-6-4-3-5-7-16)24(28)17-8-11-19(26)12-9-17/h8-14,16H,3-7,15H2,1-2H3,(H,30,31)
InChIKeyRKXYYOWQKKXNBB-UHFFFAOYSA-N
MW438.96 g/mol
LogP5.80
Rot. Bonds5

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

2-(4-chlorophenyl)-3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]indole-6-carboxylic acid (PubChem CID 5275447) has the molecular formula C25H27ClN2O3 and a molecular weight of 438.96 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]indole-6-carboxylic acid.

Molecular Properties

Compound Name2-(4-chlorophenyl)-3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]indole-6-carboxylic acid
PubChem CID5275447
Molecular FormulaC25H27ClN2O3
Molecular Weight438.96 g/mol
Exact Mass438.17
IUPAC Name2-(4-chlorophenyl)-3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]indole-6-carboxylic acid
SMILESCN(C)C(=O)Cn1c(-c2ccc(Cl)cc2)c(C2CCCCC2)c2ccc(C(=O)O)cc21
InChIInChI=1S/C25H27ClN2O3/c1-27(2)22(29)15-28-21-14-18(25(30)31)10-13-20(21)23(16-6-4-3-5-7-16)24(28)17-8-11-19(26)12-9-17/h8-14,16H,3-7,15H2,1-2H3,(H,30,31)
InChIKeyRKXYYOWQKKXNBB-UHFFFAOYSA-N
XLogP5.80
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.96
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]indole-6-carboxylic acid?
The IUPAC name of 2-(4-chlorophenyl)-3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]indole-6-carboxylic acid (CID 5275447) is 2-(4-chlorophenyl)-3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]indole-6-carboxylic acid.
What is the SMILES notation for 2-(4-chlorophenyl)-3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]indole-6-carboxylic acid?
The canonical SMILES for 2-(4-chlorophenyl)-3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]indole-6-carboxylic acid is CN(C)C(=O)Cn1c(-c2ccc(Cl)cc2)c(C2CCCCC2)c2ccc(C(=O)O)cc21.
What is the InChIKey of 2-(4-chlorophenyl)-3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]indole-6-carboxylic acid?
The InChIKey is RKXYYOWQKKXNBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN2O3/c1-27(2)22(29)15-28-21-14-18(25(30)31)10-13-20(21)23(16-6-4-3-5-7-16)24(28)17-8-11-19(26)12-9-17/h8-14,16H,3-7,15H2,1-2H3,(H,30,31).
What are the key properties of 2-(4-chlorophenyl)-3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]indole-6-carboxylic acid?
2-(4-chlorophenyl)-3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]indole-6-carboxylic acid has a molecular weight of 438.96 g/mol, XLogP of 5.80, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]indole-6-carboxylic acid is sourced from PubChem (CID 5275447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).