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

C31H39N3O3 — CID 6480892

IUPAC3-cyclohexyl-1-[2-[methyl-[(1-methylpiperidin-3-yl)methyl]amino]-2-oxoethyl]-2-phenylindole-6-carboxylic acid
SMILESCN1CCCC(CN(C)C(=O)Cn2c(-c3ccccc3)c(C3CCCCC3)c3ccc(C(=O)O)cc32)C1
InChIInChI=1S/C31H39N3O3/c1-32-17-9-10-22(19-32)20-33(2)28(35)21-34-27-18-25(31(36)37)15-16-26(27)29(23-11-5-3-6-12-23)30(34)24-13-7-4-8-14-24/h4,7-8,13-16,18,22-23H,3,5-6,9-12,17,19-21H2,1-2H3,(H,36,37)
InChIKeyAWVLDLUQVKNAMT-UHFFFAOYSA-N
MW501.67 g/mol
LogP5.85
Rot. Bonds7

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

3-cyclohexyl-1-[2-[methyl-[(1-methylpiperidin-3-yl)methyl]amino]-2-oxoethyl]-2-phenylindole-6-carboxylic acid (PubChem CID 6480892) has the molecular formula C31H39N3O3 and a molecular weight of 501.67 g/mol. Its IUPAC name is 3-cyclohexyl-1-[2-[methyl-[(1-methylpiperidin-3-yl)methyl]amino]-2-oxoethyl]-2-phenylindole-6-carboxylic acid.

Molecular Properties

Compound Name3-cyclohexyl-1-[2-[methyl-[(1-methylpiperidin-3-yl)methyl]amino]-2-oxoethyl]-2-phenylindole-6-carboxylic acid
PubChem CID6480892
Molecular FormulaC31H39N3O3
Molecular Weight501.67 g/mol
Exact Mass501.30
IUPAC Name3-cyclohexyl-1-[2-[methyl-[(1-methylpiperidin-3-yl)methyl]amino]-2-oxoethyl]-2-phenylindole-6-carboxylic acid
SMILESCN1CCCC(CN(C)C(=O)Cn2c(-c3ccccc3)c(C3CCCCC3)c3ccc(C(=O)O)cc32)C1
InChIInChI=1S/C31H39N3O3/c1-32-17-9-10-22(19-32)20-33(2)28(35)21-34-27-18-25(31(36)37)15-16-26(27)29(23-11-5-3-6-12-23)30(34)24-13-7-4-8-14-24/h4,7-8,13-16,18,22-23H,3,5-6,9-12,17,19-21H2,1-2H3,(H,36,37)
InChIKeyAWVLDLUQVKNAMT-UHFFFAOYSA-N
XLogP5.85
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.67
LogP ≤ 55.85
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-[methyl-[(1-methylpiperidin-3-yl)methyl]amino]-2-oxoethyl]-2-phenylindole-6-carboxylic acid?
The IUPAC name of 3-cyclohexyl-1-[2-[methyl-[(1-methylpiperidin-3-yl)methyl]amino]-2-oxoethyl]-2-phenylindole-6-carboxylic acid (CID 6480892) is 3-cyclohexyl-1-[2-[methyl-[(1-methylpiperidin-3-yl)methyl]amino]-2-oxoethyl]-2-phenylindole-6-carboxylic acid.
What is the SMILES notation for 3-cyclohexyl-1-[2-[methyl-[(1-methylpiperidin-3-yl)methyl]amino]-2-oxoethyl]-2-phenylindole-6-carboxylic acid?
The canonical SMILES for 3-cyclohexyl-1-[2-[methyl-[(1-methylpiperidin-3-yl)methyl]amino]-2-oxoethyl]-2-phenylindole-6-carboxylic acid is CN1CCCC(CN(C)C(=O)Cn2c(-c3ccccc3)c(C3CCCCC3)c3ccc(C(=O)O)cc32)C1.
What is the InChIKey of 3-cyclohexyl-1-[2-[methyl-[(1-methylpiperidin-3-yl)methyl]amino]-2-oxoethyl]-2-phenylindole-6-carboxylic acid?
The InChIKey is AWVLDLUQVKNAMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N3O3/c1-32-17-9-10-22(19-32)20-33(2)28(35)21-34-27-18-25(31(36)37)15-16-26(27)29(23-11-5-3-6-12-23)30(34)24-13-7-4-8-14-24/h4,7-8,13-16,18,22-23H,3,5-6,9-12,17,19-21H2,1-2H3,(H,36,37).
What are the key properties of 3-cyclohexyl-1-[2-[methyl-[(1-methylpiperidin-3-yl)methyl]amino]-2-oxoethyl]-2-phenylindole-6-carboxylic acid?
3-cyclohexyl-1-[2-[methyl-[(1-methylpiperidin-3-yl)methyl]amino]-2-oxoethyl]-2-phenylindole-6-carboxylic acid has a molecular weight of 501.67 g/mol, XLogP of 5.85, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-1-[2-[methyl-[(1-methylpiperidin-3-yl)methyl]amino]-2-oxoethyl]-2-phenylindole-6-carboxylic acid is sourced from PubChem (CID 6480892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).