(3S)-3-(3,4-dimethoxyphenyl)-3-(7-ethyl-1H-indol-3-yl)-N-[(2S)-4-phenylbutan-2-yl]propanamide

C31H36N2O3 — CID 93122242

About (3S)-3-(3,4-dimethoxyphenyl)-3-(7-ethyl-1H-indol-3-yl)-N-[(2S)-4-phenylbutan-2-yl]propanamide

(3S)-3-(3,4-dimethoxyphenyl)-3-(7-ethyl-1H-indol-3-yl)-N-[(2S)-4-phenylbutan-2-yl]propanamide (PubChem CID 93122242) has the molecular formula C31H36N2O3 and a molecular weight of 484.64 g/mol. Its IUPAC name is (3S)-3-(3,4-dimethoxyphenyl)-3-(7-ethyl-1H-indol-3-yl)-N-[(2S)-4-phenylbutan-2-yl]propanamide.

Molecular Properties

• Compound Name: (3S)-3-(3,4-dimethoxyphenyl)-3-(7-ethyl-1H-indol-3-yl)-N-[(2S)-4-phenylbutan-2-yl]propanamide
• PubChem CID: 93122242
• Molecular Formula: C31H36N2O3
• Molecular Weight: 484.64 g/mol
• Exact Mass: 484.27
• IUPAC Name: (3S)-3-(3,4-dimethoxyphenyl)-3-(7-ethyl-1H-indol-3-yl)-N-[(2S)-4-phenylbutan-2-yl]propanamide
• SMILES: CCc1cccc2c([C@@H](CC(=O)N[C@@H](C)CCc3ccccc3)c3ccc(OC)c(OC)c3)c[nH]c12
• InChI: InChI=1S/C31H36N2O3/c1-5-23-12-9-13-25-27(20-32-31(23)25)26(24-16-17-28(35-3)29(18-24)36-4)19-30(34)33-21(2)14-15-22-10-7-6-8-11-22/h6-13,16-18,20-21,26,32H,5,14-15,19H2,1-4H3,(H,33,34)/t21-,26-/m0/s1
• InChIKey: SQRXQZJRZWTHCP-LVXARBLLSA-N
• XLogP: 6.41
• TPSA: 63.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.64
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(3,4-dimethoxyphenyl)-3-(7-ethyl-1H-indol-3-yl)-N-[(2S)-4-phenylbutan-2-yl]propanamide?

The IUPAC name of (3S)-3-(3,4-dimethoxyphenyl)-3-(7-ethyl-1H-indol-3-yl)-N-[(2S)-4-phenylbutan-2-yl]propanamide (CID 93122242) is (3S)-3-(3,4-dimethoxyphenyl)-3-(7-ethyl-1H-indol-3-yl)-N-[(2S)-4-phenylbutan-2-yl]propanamide.

What is the SMILES notation for (3S)-3-(3,4-dimethoxyphenyl)-3-(7-ethyl-1H-indol-3-yl)-N-[(2S)-4-phenylbutan-2-yl]propanamide?

The canonical SMILES for (3S)-3-(3,4-dimethoxyphenyl)-3-(7-ethyl-1H-indol-3-yl)-N-[(2S)-4-phenylbutan-2-yl]propanamide is CCc1cccc2c([C@@H](CC(=O)N[C@@H](C)CCc3ccccc3)c3ccc(OC)c(OC)c3)c[nH]c12.

What is the InChIKey of (3S)-3-(3,4-dimethoxyphenyl)-3-(7-ethyl-1H-indol-3-yl)-N-[(2S)-4-phenylbutan-2-yl]propanamide?

The InChIKey is SQRXQZJRZWTHCP-LVXARBLLSA-N. The full InChI is InChI=1S/C31H36N2O3/c1-5-23-12-9-13-25-27(20-32-31(23)25)26(24-16-17-28(35-3)29(18-24)36-4)19-30(34)33-21(2)14-15-22-10-7-6-8-11-22/h6-13,16-18,20-21,26,32H,5,14-15,19H2,1-4H3,(H,33,34)/t21-,26-/m0/s1.

What are the key properties of (3S)-3-(3,4-dimethoxyphenyl)-3-(7-ethyl-1H-indol-3-yl)-N-[(2S)-4-phenylbutan-2-yl]propanamide?

(3S)-3-(3,4-dimethoxyphenyl)-3-(7-ethyl-1H-indol-3-yl)-N-[(2S)-4-phenylbutan-2-yl]propanamide has a molecular weight of 484.64 g/mol, XLogP of 6.41, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-(3,4-dimethoxyphenyl)-3-(7-ethyl-1H-indol-3-yl)-N-[(2S)-4-phenylbutan-2-yl]propanamide is sourced from PubChem (CID 93122242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).