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

C31H39N3O4 — CID 6480932

IUPAC3-cyclohexyl-1-[2-[4-(dimethylamino)piperidin-1-yl]-2-oxoethyl]-2-(4-methoxyphenyl)indole-6-carboxylic acid
SMILESCOc1ccc(-c2c(C3CCCCC3)c3ccc(C(=O)O)cc3n2CC(=O)N2CCC(N(C)C)CC2)cc1
InChIInChI=1S/C31H39N3O4/c1-32(2)24-15-17-33(18-16-24)28(35)20-34-27-19-23(31(36)37)11-14-26(27)29(21-7-5-4-6-8-21)30(34)22-9-12-25(38-3)13-10-22/h9-14,19,21,24H,4-8,15-18,20H2,1-3H3,(H,36,37)
InChIKeyAFAOLIDNHKFFAP-UHFFFAOYSA-N
MW517.67 g/mol
LogP5.62
Rot. Bonds7

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

3-cyclohexyl-1-[2-[4-(dimethylamino)piperidin-1-yl]-2-oxoethyl]-2-(4-methoxyphenyl)indole-6-carboxylic acid (PubChem CID 6480932) has the molecular formula C31H39N3O4 and a molecular weight of 517.67 g/mol. Its IUPAC name is 3-cyclohexyl-1-[2-[4-(dimethylamino)piperidin-1-yl]-2-oxoethyl]-2-(4-methoxyphenyl)indole-6-carboxylic acid.

Molecular Properties

Compound Name3-cyclohexyl-1-[2-[4-(dimethylamino)piperidin-1-yl]-2-oxoethyl]-2-(4-methoxyphenyl)indole-6-carboxylic acid
PubChem CID6480932
Molecular FormulaC31H39N3O4
Molecular Weight517.67 g/mol
Exact Mass517.29
IUPAC Name3-cyclohexyl-1-[2-[4-(dimethylamino)piperidin-1-yl]-2-oxoethyl]-2-(4-methoxyphenyl)indole-6-carboxylic acid
SMILESCOc1ccc(-c2c(C3CCCCC3)c3ccc(C(=O)O)cc3n2CC(=O)N2CCC(N(C)C)CC2)cc1
InChIInChI=1S/C31H39N3O4/c1-32(2)24-15-17-33(18-16-24)28(35)20-34-27-19-23(31(36)37)11-14-26(27)29(21-7-5-4-6-8-21)30(34)22-9-12-25(38-3)13-10-22/h9-14,19,21,24H,4-8,15-18,20H2,1-3H3,(H,36,37)
InChIKeyAFAOLIDNHKFFAP-UHFFFAOYSA-N
XLogP5.62
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.67
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-1-[2-[4-(dimethylamino)piperidin-1-yl]-2-oxoethyl]-2-(4-methoxyphenyl)indole-6-carboxylic acid?
The IUPAC name of 3-cyclohexyl-1-[2-[4-(dimethylamino)piperidin-1-yl]-2-oxoethyl]-2-(4-methoxyphenyl)indole-6-carboxylic acid (CID 6480932) is 3-cyclohexyl-1-[2-[4-(dimethylamino)piperidin-1-yl]-2-oxoethyl]-2-(4-methoxyphenyl)indole-6-carboxylic acid.
What is the SMILES notation for 3-cyclohexyl-1-[2-[4-(dimethylamino)piperidin-1-yl]-2-oxoethyl]-2-(4-methoxyphenyl)indole-6-carboxylic acid?
The canonical SMILES for 3-cyclohexyl-1-[2-[4-(dimethylamino)piperidin-1-yl]-2-oxoethyl]-2-(4-methoxyphenyl)indole-6-carboxylic acid is COc1ccc(-c2c(C3CCCCC3)c3ccc(C(=O)O)cc3n2CC(=O)N2CCC(N(C)C)CC2)cc1.
What is the InChIKey of 3-cyclohexyl-1-[2-[4-(dimethylamino)piperidin-1-yl]-2-oxoethyl]-2-(4-methoxyphenyl)indole-6-carboxylic acid?
The InChIKey is AFAOLIDNHKFFAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N3O4/c1-32(2)24-15-17-33(18-16-24)28(35)20-34-27-19-23(31(36)37)11-14-26(27)29(21-7-5-4-6-8-21)30(34)22-9-12-25(38-3)13-10-22/h9-14,19,21,24H,4-8,15-18,20H2,1-3H3,(H,36,37).
What are the key properties of 3-cyclohexyl-1-[2-[4-(dimethylamino)piperidin-1-yl]-2-oxoethyl]-2-(4-methoxyphenyl)indole-6-carboxylic acid?
3-cyclohexyl-1-[2-[4-(dimethylamino)piperidin-1-yl]-2-oxoethyl]-2-(4-methoxyphenyl)indole-6-carboxylic acid has a molecular weight of 517.67 g/mol, XLogP of 5.62, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-1-[2-[4-(dimethylamino)piperidin-1-yl]-2-oxoethyl]-2-(4-methoxyphenyl)indole-6-carboxylic acid is sourced from PubChem (CID 6480932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).