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

C34H38FN3O5 — CID 98099113

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

N-[(1R)-2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-(4-fluorophenyl)-3-(1H-indol-3-yl)propanamide (PubChem CID 98099113) has the molecular formula C34H38FN3O5 and a molecular weight of 587.69 g/mol. Its IUPAC name is N-[(1R)-2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-(4-fluorophenyl)-3-(1H-indol-3-yl)propanamide.

Molecular Properties

• Compound Name: N-[(1R)-2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-(4-fluorophenyl)-3-(1H-indol-3-yl)propanamide
• PubChem CID: 98099113
• Molecular Formula: C34H38FN3O5
• Molecular Weight: 587.69 g/mol
• Exact Mass: 587.28
• IUPAC Name: N-[(1R)-2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-(4-fluorophenyl)-3-(1H-indol-3-yl)propanamide
• SMILES: COc1cc([C@H](C(=O)NC2CCCCC2)N(C(=O)CCc2c[nH]c3ccccc23)c2ccc(F)cc2)cc(OC)c1OC
• InChI: InChI=1S/C34H38FN3O5/c1-41-29-19-23(20-30(42-2)33(29)43-3)32(34(40)37-25-9-5-4-6-10-25)38(26-16-14-24(35)15-17-26)31(39)18-13-22-21-36-28-12-8-7-11-27(22)28/h7-8,11-12,14-17,19-21,25,32,36H,4-6,9-10,13,18H2,1-3H3,(H,37,40)/t32-/m1/s1
• InChIKey: WGLCUBBZVNRKFV-JGCGQSQUSA-N
• XLogP: 6.49
• 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	587.69
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[(1R)-2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-(4-fluorophenyl)-3-(1H-indol-3-yl)propanamide (CID 98099113) is N-[(1R)-2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-(4-fluorophenyl)-3-(1H-indol-3-yl)propanamide.

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

The canonical SMILES for N-[(1R)-2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-(4-fluorophenyl)-3-(1H-indol-3-yl)propanamide is COc1cc([C@H](C(=O)NC2CCCCC2)N(C(=O)CCc2c[nH]c3ccccc23)c2ccc(F)cc2)cc(OC)c1OC.

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

The InChIKey is WGLCUBBZVNRKFV-JGCGQSQUSA-N. The full InChI is InChI=1S/C34H38FN3O5/c1-41-29-19-23(20-30(42-2)33(29)43-3)32(34(40)37-25-9-5-4-6-10-25)38(26-16-14-24(35)15-17-26)31(39)18-13-22-21-36-28-12-8-7-11-27(22)28/h7-8,11-12,14-17,19-21,25,32,36H,4-6,9-10,13,18H2,1-3H3,(H,37,40)/t32-/m1/s1.

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

N-[(1R)-2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-(4-fluorophenyl)-3-(1H-indol-3-yl)propanamide has a molecular weight of 587.69 g/mol, XLogP of 6.49, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-(4-fluorophenyl)-3-(1H-indol-3-yl)propanamide is sourced from PubChem (CID 98099113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).