3-cyclohexyl-2-(furan-3-yl)-1-[2-oxo-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]indole-6-carboxylic acid

C31H39N3O4 — CID 10052297

IUPAC3-cyclohexyl-2-(furan-3-yl)-1-[2-oxo-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]indole-6-carboxylic acid
SMILESO=C(O)c1ccc2c(C3CCCCC3)c(-c3ccoc3)n(CC(=O)N3CCC(N4CCCCC4)CC3)c2c1
InChIInChI=1S/C31H39N3O4/c35-28(33-16-11-25(12-17-33)32-14-5-2-6-15-32)20-34-27-19-23(31(36)37)9-10-26(27)29(22-7-3-1-4-8-22)30(34)24-13-18-38-21-24/h9-10,13,18-19,21-22,25H,1-8,11-12,14-17,20H2,(H,36,37)
InChIKeyXMVNDIUWJQDPHX-UHFFFAOYSA-N
MW517.67 g/mol
LogP6.12
Rot. Bonds6

About 3-cyclohexyl-2-(furan-3-yl)-1-[2-oxo-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]indole-6-carboxylic acid

3-cyclohexyl-2-(furan-3-yl)-1-[2-oxo-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]indole-6-carboxylic acid (PubChem CID 10052297) has the molecular formula C31H39N3O4 and a molecular weight of 517.67 g/mol. Its IUPAC name is 3-cyclohexyl-2-(furan-3-yl)-1-[2-oxo-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]indole-6-carboxylic acid.

Molecular Properties

Compound Name3-cyclohexyl-2-(furan-3-yl)-1-[2-oxo-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]indole-6-carboxylic acid
PubChem CID10052297
Molecular FormulaC31H39N3O4
Molecular Weight517.67 g/mol
Exact Mass517.29
IUPAC Name3-cyclohexyl-2-(furan-3-yl)-1-[2-oxo-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]indole-6-carboxylic acid
SMILESO=C(O)c1ccc2c(C3CCCCC3)c(-c3ccoc3)n(CC(=O)N3CCC(N4CCCCC4)CC3)c2c1
InChIInChI=1S/C31H39N3O4/c35-28(33-16-11-25(12-17-33)32-14-5-2-6-15-32)20-34-27-19-23(31(36)37)9-10-26(27)29(22-7-3-1-4-8-22)30(34)24-13-18-38-21-24/h9-10,13,18-19,21-22,25H,1-8,11-12,14-17,20H2,(H,36,37)
InChIKeyXMVNDIUWJQDPHX-UHFFFAOYSA-N
XLogP6.12
TPSA78.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.67
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-2-(furan-3-yl)-1-[2-oxo-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]indole-6-carboxylic acid?
The IUPAC name of 3-cyclohexyl-2-(furan-3-yl)-1-[2-oxo-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]indole-6-carboxylic acid (CID 10052297) is 3-cyclohexyl-2-(furan-3-yl)-1-[2-oxo-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]indole-6-carboxylic acid.
What is the SMILES notation for 3-cyclohexyl-2-(furan-3-yl)-1-[2-oxo-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]indole-6-carboxylic acid?
The canonical SMILES for 3-cyclohexyl-2-(furan-3-yl)-1-[2-oxo-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]indole-6-carboxylic acid is O=C(O)c1ccc2c(C3CCCCC3)c(-c3ccoc3)n(CC(=O)N3CCC(N4CCCCC4)CC3)c2c1.
What is the InChIKey of 3-cyclohexyl-2-(furan-3-yl)-1-[2-oxo-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]indole-6-carboxylic acid?
The InChIKey is XMVNDIUWJQDPHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N3O4/c35-28(33-16-11-25(12-17-33)32-14-5-2-6-15-32)20-34-27-19-23(31(36)37)9-10-26(27)29(22-7-3-1-4-8-22)30(34)24-13-18-38-21-24/h9-10,13,18-19,21-22,25H,1-8,11-12,14-17,20H2,(H,36,37).
What are the key properties of 3-cyclohexyl-2-(furan-3-yl)-1-[2-oxo-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]indole-6-carboxylic acid?
3-cyclohexyl-2-(furan-3-yl)-1-[2-oxo-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]indole-6-carboxylic acid has a molecular weight of 517.67 g/mol, XLogP of 6.12, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-2-(furan-3-yl)-1-[2-oxo-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]indole-6-carboxylic acid is sourced from PubChem (CID 10052297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).