(3R)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]-3-(4-phenylmethoxyphenyl)-N-(2-pyrrolidin-1-ylethyl)propanamide

C38H41N3O2 — CID 98443759

About (3R)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]-3-(4-phenylmethoxyphenyl)-N-(2-pyrrolidin-1-ylethyl)propanamide

(3R)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]-3-(4-phenylmethoxyphenyl)-N-(2-pyrrolidin-1-ylethyl)propanamide (PubChem CID 98443759) has the molecular formula C38H41N3O2 and a molecular weight of 571.77 g/mol. Its IUPAC name is (3R)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]-3-(4-phenylmethoxyphenyl)-N-(2-pyrrolidin-1-ylethyl)propanamide.

Molecular Properties

• Compound Name: (3R)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]-3-(4-phenylmethoxyphenyl)-N-(2-pyrrolidin-1-ylethyl)propanamide
• PubChem CID: 98443759
• Molecular Formula: C38H41N3O2
• Molecular Weight: 571.77 g/mol
• Exact Mass: 571.32
• IUPAC Name: (3R)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]-3-(4-phenylmethoxyphenyl)-N-(2-pyrrolidin-1-ylethyl)propanamide
• SMILES: Cc1ccc(Cn2cc([C@H](CC(=O)NCCN3CCCC3)c3ccc(OCc4ccccc4)cc3)c3ccccc32)cc1
• InChI: InChI=1S/C38H41N3O2/c1-29-13-15-30(16-14-29)26-41-27-36(34-11-5-6-12-37(34)41)35(25-38(42)39-21-24-40-22-7-8-23-40)32-17-19-33(20-18-32)43-28-31-9-3-2-4-10-31/h2-6,9-20,27,35H,7-8,21-26,28H2,1H3,(H,39,42)/t35-/m1/s1
• InChIKey: QEDWBELVRNWPNG-PGUFJCEWSA-N
• XLogP: 7.31
• TPSA: 46.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.77
LogP ≤ 5	7.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]-3-(4-phenylmethoxyphenyl)-N-(2-pyrrolidin-1-ylethyl)propanamide?

The IUPAC name of (3R)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]-3-(4-phenylmethoxyphenyl)-N-(2-pyrrolidin-1-ylethyl)propanamide (CID 98443759) is (3R)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]-3-(4-phenylmethoxyphenyl)-N-(2-pyrrolidin-1-ylethyl)propanamide.

What is the SMILES notation for (3R)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]-3-(4-phenylmethoxyphenyl)-N-(2-pyrrolidin-1-ylethyl)propanamide?

The canonical SMILES for (3R)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]-3-(4-phenylmethoxyphenyl)-N-(2-pyrrolidin-1-ylethyl)propanamide is Cc1ccc(Cn2cc([C@H](CC(=O)NCCN3CCCC3)c3ccc(OCc4ccccc4)cc3)c3ccccc32)cc1.

What is the InChIKey of (3R)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]-3-(4-phenylmethoxyphenyl)-N-(2-pyrrolidin-1-ylethyl)propanamide?

The InChIKey is QEDWBELVRNWPNG-PGUFJCEWSA-N. The full InChI is InChI=1S/C38H41N3O2/c1-29-13-15-30(16-14-29)26-41-27-36(34-11-5-6-12-37(34)41)35(25-38(42)39-21-24-40-22-7-8-23-40)32-17-19-33(20-18-32)43-28-31-9-3-2-4-10-31/h2-6,9-20,27,35H,7-8,21-26,28H2,1H3,(H,39,42)/t35-/m1/s1.

What are the key properties of (3R)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]-3-(4-phenylmethoxyphenyl)-N-(2-pyrrolidin-1-ylethyl)propanamide?

(3R)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]-3-(4-phenylmethoxyphenyl)-N-(2-pyrrolidin-1-ylethyl)propanamide has a molecular weight of 571.77 g/mol, XLogP of 7.31, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]-3-(4-phenylmethoxyphenyl)-N-(2-pyrrolidin-1-ylethyl)propanamide is sourced from PubChem (CID 98443759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).