3-cyclohexyl-2-(furan-3-yl)-1-[2-[methyl(propyl)amino]-2-oxoethyl]indole-6-carboxylic acid

C25H30N2O4 — CID 46233036

About 3-cyclohexyl-2-(furan-3-yl)-1-[2-[methyl(propyl)amino]-2-oxoethyl]indole-6-carboxylic acid

3-cyclohexyl-2-(furan-3-yl)-1-[2-[methyl(propyl)amino]-2-oxoethyl]indole-6-carboxylic acid (PubChem CID 46233036) has the molecular formula C25H30N2O4 and a molecular weight of 422.53 g/mol. Its IUPAC name is 3-cyclohexyl-2-(furan-3-yl)-1-[2-[methyl(propyl)amino]-2-oxoethyl]indole-6-carboxylic acid.

Molecular Properties

• Compound Name: 3-cyclohexyl-2-(furan-3-yl)-1-[2-[methyl(propyl)amino]-2-oxoethyl]indole-6-carboxylic acid
• PubChem CID: 46233036
• Molecular Formula: C25H30N2O4
• Molecular Weight: 422.53 g/mol
• Exact Mass: 422.22
• IUPAC Name: 3-cyclohexyl-2-(furan-3-yl)-1-[2-[methyl(propyl)amino]-2-oxoethyl]indole-6-carboxylic acid
• SMILES: CCCN(C)C(=O)Cn1c(-c2ccoc2)c(C2CCCCC2)c2ccc(C(=O)O)cc21
• InChI: InChI=1S/C25H30N2O4/c1-3-12-26(2)22(28)15-27-21-14-18(25(29)30)9-10-20(21)23(17-7-5-4-6-8-17)24(27)19-11-13-31-16-19/h9-11,13-14,16-17H,3-8,12,15H2,1-2H3,(H,29,30)
• InChIKey: OIFXORAKSXCQQQ-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 75.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	422.53
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-2-(furan-3-yl)-1-[2-[methyl(propyl)amino]-2-oxoethyl]indole-6-carboxylic acid?

The IUPAC name of 3-cyclohexyl-2-(furan-3-yl)-1-[2-[methyl(propyl)amino]-2-oxoethyl]indole-6-carboxylic acid (CID 46233036) is 3-cyclohexyl-2-(furan-3-yl)-1-[2-[methyl(propyl)amino]-2-oxoethyl]indole-6-carboxylic acid.

What is the SMILES notation for 3-cyclohexyl-2-(furan-3-yl)-1-[2-[methyl(propyl)amino]-2-oxoethyl]indole-6-carboxylic acid?

The canonical SMILES for 3-cyclohexyl-2-(furan-3-yl)-1-[2-[methyl(propyl)amino]-2-oxoethyl]indole-6-carboxylic acid is CCCN(C)C(=O)Cn1c(-c2ccoc2)c(C2CCCCC2)c2ccc(C(=O)O)cc21.

What is the InChIKey of 3-cyclohexyl-2-(furan-3-yl)-1-[2-[methyl(propyl)amino]-2-oxoethyl]indole-6-carboxylic acid?

The InChIKey is OIFXORAKSXCQQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O4/c1-3-12-26(2)22(28)15-27-21-14-18(25(29)30)9-10-20(21)23(17-7-5-4-6-8-17)24(27)19-11-13-31-16-19/h9-11,13-14,16-17H,3-8,12,15H2,1-2H3,(H,29,30).

What are the key properties of 3-cyclohexyl-2-(furan-3-yl)-1-[2-[methyl(propyl)amino]-2-oxoethyl]indole-6-carboxylic acid?

3-cyclohexyl-2-(furan-3-yl)-1-[2-[methyl(propyl)amino]-2-oxoethyl]indole-6-carboxylic acid has a molecular weight of 422.53 g/mol, XLogP of 5.52, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyclohexyl-2-(furan-3-yl)-1-[2-[methyl(propyl)amino]-2-oxoethyl]indole-6-carboxylic acid is sourced from PubChem (CID 46233036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).