N-[2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-3-(1H-indol-3-yl)-N-(3-methylphenyl)propanamide

C35H41N3O5 — CID 3191835

About N-[2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-3-(1H-indol-3-yl)-N-(3-methylphenyl)propanamide

N-[2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-3-(1H-indol-3-yl)-N-(3-methylphenyl)propanamide (PubChem CID 3191835) has the molecular formula C35H41N3O5 and a molecular weight of 583.73 g/mol. Its IUPAC name is N-[2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-3-(1H-indol-3-yl)-N-(3-methylphenyl)propanamide.

Molecular Properties

• Compound Name: N-[2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-3-(1H-indol-3-yl)-N-(3-methylphenyl)propanamide
• PubChem CID: 3191835
• Molecular Formula: C35H41N3O5
• Molecular Weight: 583.73 g/mol
• Exact Mass: 583.30
• IUPAC Name: N-[2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-3-(1H-indol-3-yl)-N-(3-methylphenyl)propanamide
• SMILES: COc1cc(C(C(=O)NC2CCCCC2)N(C(=O)CCc2c[nH]c3ccccc23)c2cccc(C)c2)cc(OC)c1OC
• InChI: InChI=1S/C35H41N3O5/c1-23-11-10-14-27(19-23)38(32(39)18-17-24-22-36-29-16-9-8-15-28(24)29)33(35(40)37-26-12-6-5-7-13-26)25-20-30(41-2)34(43-4)31(21-25)42-3/h8-11,14-16,19-22,26,33,36H,5-7,12-13,17-18H2,1-4H3,(H,37,40)
• InChIKey: LIGRMKMWOIYSLB-UHFFFAOYSA-N
• XLogP: 6.66
• TPSA: 92.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.73
LogP ≤ 5	6.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-3-(1H-indol-3-yl)-N-(3-methylphenyl)propanamide?

The IUPAC name of N-[2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-3-(1H-indol-3-yl)-N-(3-methylphenyl)propanamide (CID 3191835) is N-[2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-3-(1H-indol-3-yl)-N-(3-methylphenyl)propanamide.

What is the SMILES notation for N-[2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-3-(1H-indol-3-yl)-N-(3-methylphenyl)propanamide?

The canonical SMILES for N-[2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-3-(1H-indol-3-yl)-N-(3-methylphenyl)propanamide is COc1cc(C(C(=O)NC2CCCCC2)N(C(=O)CCc2c[nH]c3ccccc23)c2cccc(C)c2)cc(OC)c1OC.

What is the InChIKey of N-[2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-3-(1H-indol-3-yl)-N-(3-methylphenyl)propanamide?

The InChIKey is LIGRMKMWOIYSLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41N3O5/c1-23-11-10-14-27(19-23)38(32(39)18-17-24-22-36-29-16-9-8-15-28(24)29)33(35(40)37-26-12-6-5-7-13-26)25-20-30(41-2)34(43-4)31(21-25)42-3/h8-11,14-16,19-22,26,33,36H,5-7,12-13,17-18H2,1-4H3,(H,37,40).

What are the key properties of N-[2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-3-(1H-indol-3-yl)-N-(3-methylphenyl)propanamide?

N-[2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-3-(1H-indol-3-yl)-N-(3-methylphenyl)propanamide has a molecular weight of 583.73 g/mol, XLogP of 6.66, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-3-(1H-indol-3-yl)-N-(3-methylphenyl)propanamide is sourced from PubChem (CID 3191835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).