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

C29H30Cl2N2O3 — CID 93123771

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

(3S)-3-(3,4-dichlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(7-ethyl-1H-indol-3-yl)propanamide (PubChem CID 93123771) has the molecular formula C29H30Cl2N2O3 and a molecular weight of 525.48 g/mol. Its IUPAC name is (3S)-3-(3,4-dichlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(7-ethyl-1H-indol-3-yl)propanamide.

Molecular Properties

• Compound Name: (3S)-3-(3,4-dichlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(7-ethyl-1H-indol-3-yl)propanamide
• PubChem CID: 93123771
• Molecular Formula: C29H30Cl2N2O3
• Molecular Weight: 525.48 g/mol
• Exact Mass: 524.16
• IUPAC Name: (3S)-3-(3,4-dichlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(7-ethyl-1H-indol-3-yl)propanamide
• SMILES: CCc1cccc2c([C@@H](CC(=O)NCCc3ccc(OC)c(OC)c3)c3ccc(Cl)c(Cl)c3)c[nH]c12
• InChI: InChI=1S/C29H30Cl2N2O3/c1-4-19-6-5-7-21-23(17-33-29(19)21)22(20-9-10-24(30)25(31)15-20)16-28(34)32-13-12-18-8-11-26(35-2)27(14-18)36-3/h5-11,14-15,17,22,33H,4,12-13,16H2,1-3H3,(H,32,34)/t22-/m0/s1
• InChIKey: DBBOWVZUWQEQDX-QFIPXVFZSA-N
• XLogP: 6.94
• TPSA: 63.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.48
LogP ≤ 5	6.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of (3S)-3-(3,4-dichlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(7-ethyl-1H-indol-3-yl)propanamide (CID 93123771) is (3S)-3-(3,4-dichlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(7-ethyl-1H-indol-3-yl)propanamide.

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

The canonical SMILES for (3S)-3-(3,4-dichlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(7-ethyl-1H-indol-3-yl)propanamide is CCc1cccc2c([C@@H](CC(=O)NCCc3ccc(OC)c(OC)c3)c3ccc(Cl)c(Cl)c3)c[nH]c12.

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

The InChIKey is DBBOWVZUWQEQDX-QFIPXVFZSA-N. The full InChI is InChI=1S/C29H30Cl2N2O3/c1-4-19-6-5-7-21-23(17-33-29(19)21)22(20-9-10-24(30)25(31)15-20)16-28(34)32-13-12-18-8-11-26(35-2)27(14-18)36-3/h5-11,14-15,17,22,33H,4,12-13,16H2,1-3H3,(H,32,34)/t22-/m0/s1.

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

(3S)-3-(3,4-dichlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(7-ethyl-1H-indol-3-yl)propanamide has a molecular weight of 525.48 g/mol, XLogP of 6.94, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-(3,4-dichlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(7-ethyl-1H-indol-3-yl)propanamide is sourced from PubChem (CID 93123771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).