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

C26H30N2O4 — CID 5275450

IUPAC3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-2-(4-methoxyphenyl)indole-6-carboxylic acid
SMILESCOc1ccc(-c2c(C3CCCCC3)c3ccc(C(=O)O)cc3n2CC(=O)N(C)C)cc1
InChIInChI=1S/C26H30N2O4/c1-27(2)23(29)16-28-22-15-19(26(30)31)11-14-21(22)24(17-7-5-4-6-8-17)25(28)18-9-12-20(32-3)13-10-18/h9-15,17H,4-8,16H2,1-3H3,(H,30,31)
InChIKeyAPYFPTCHPWHPPR-UHFFFAOYSA-N
MW434.54 g/mol
LogP5.15
Rot. Bonds6

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

3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-2-(4-methoxyphenyl)indole-6-carboxylic acid (PubChem CID 5275450) has the molecular formula C26H30N2O4 and a molecular weight of 434.54 g/mol. Its IUPAC name is 3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-2-(4-methoxyphenyl)indole-6-carboxylic acid.

Molecular Properties

Compound Name3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-2-(4-methoxyphenyl)indole-6-carboxylic acid
PubChem CID5275450
Molecular FormulaC26H30N2O4
Molecular Weight434.54 g/mol
Exact Mass434.22
IUPAC Name3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-2-(4-methoxyphenyl)indole-6-carboxylic acid
SMILESCOc1ccc(-c2c(C3CCCCC3)c3ccc(C(=O)O)cc3n2CC(=O)N(C)C)cc1
InChIInChI=1S/C26H30N2O4/c1-27(2)23(29)16-28-22-15-19(26(30)31)11-14-21(22)24(17-7-5-4-6-8-17)25(28)18-9-12-20(32-3)13-10-18/h9-15,17H,4-8,16H2,1-3H3,(H,30,31)
InChIKeyAPYFPTCHPWHPPR-UHFFFAOYSA-N
XLogP5.15
TPSA71.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.54
LogP ≤ 55.15
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-methoxyphenyl)indole-6-carboxylic acid?
The IUPAC name of 3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-2-(4-methoxyphenyl)indole-6-carboxylic acid (CID 5275450) is 3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-2-(4-methoxyphenyl)indole-6-carboxylic acid.
What is the SMILES notation for 3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-2-(4-methoxyphenyl)indole-6-carboxylic acid?
The canonical SMILES for 3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-2-(4-methoxyphenyl)indole-6-carboxylic acid is COc1ccc(-c2c(C3CCCCC3)c3ccc(C(=O)O)cc3n2CC(=O)N(C)C)cc1.
What is the InChIKey of 3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-2-(4-methoxyphenyl)indole-6-carboxylic acid?
The InChIKey is APYFPTCHPWHPPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O4/c1-27(2)23(29)16-28-22-15-19(26(30)31)11-14-21(22)24(17-7-5-4-6-8-17)25(28)18-9-12-20(32-3)13-10-18/h9-15,17H,4-8,16H2,1-3H3,(H,30,31).
What are the key properties of 3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-2-(4-methoxyphenyl)indole-6-carboxylic acid?
3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-2-(4-methoxyphenyl)indole-6-carboxylic acid has a molecular weight of 434.54 g/mol, XLogP of 5.15, 6 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-methoxyphenyl)indole-6-carboxylic acid is sourced from PubChem (CID 5275450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).