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

C39H37N3O2 — CID 90488621

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

3-[1-[(4-methylphenyl)methyl]indol-3-yl]-3-(3-phenylmethoxyphenyl)-N-(2-pyridin-2-ylethyl)propanamide (PubChem CID 90488621) has the molecular formula C39H37N3O2 and a molecular weight of 579.74 g/mol. Its IUPAC name is 3-[1-[(4-methylphenyl)methyl]indol-3-yl]-3-(3-phenylmethoxyphenyl)-N-(2-pyridin-2-ylethyl)propanamide.

Molecular Properties

• Compound Name: 3-[1-[(4-methylphenyl)methyl]indol-3-yl]-3-(3-phenylmethoxyphenyl)-N-(2-pyridin-2-ylethyl)propanamide
• PubChem CID: 90488621
• Molecular Formula: C39H37N3O2
• Molecular Weight: 579.74 g/mol
• Exact Mass: 579.29
• IUPAC Name: 3-[1-[(4-methylphenyl)methyl]indol-3-yl]-3-(3-phenylmethoxyphenyl)-N-(2-pyridin-2-ylethyl)propanamide
• SMILES: Cc1ccc(Cn2cc(C(CC(=O)NCCc3ccccn3)c3cccc(OCc4ccccc4)c3)c3ccccc32)cc1
• InChI: InChI=1S/C39H37N3O2/c1-29-17-19-30(20-18-29)26-42-27-37(35-15-5-6-16-38(35)42)36(25-39(43)41-23-21-33-13-7-8-22-40-33)32-12-9-14-34(24-32)44-28-31-10-3-2-4-11-31/h2-20,22,24,27,36H,21,23,25-26,28H2,1H3,(H,41,43)
• InChIKey: FBEBMSYUIWXQKY-UHFFFAOYSA-N
• XLogP: 7.85
• TPSA: 56.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.74
LogP ≤ 5	7.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 3-[1-[(4-methylphenyl)methyl]indol-3-yl]-3-(3-phenylmethoxyphenyl)-N-(2-pyridin-2-ylethyl)propanamide (CID 90488621) is 3-[1-[(4-methylphenyl)methyl]indol-3-yl]-3-(3-phenylmethoxyphenyl)-N-(2-pyridin-2-ylethyl)propanamide.

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

The canonical SMILES for 3-[1-[(4-methylphenyl)methyl]indol-3-yl]-3-(3-phenylmethoxyphenyl)-N-(2-pyridin-2-ylethyl)propanamide is Cc1ccc(Cn2cc(C(CC(=O)NCCc3ccccn3)c3cccc(OCc4ccccc4)c3)c3ccccc32)cc1.

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

The InChIKey is FBEBMSYUIWXQKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H37N3O2/c1-29-17-19-30(20-18-29)26-42-27-37(35-15-5-6-16-38(35)42)36(25-39(43)41-23-21-33-13-7-8-22-40-33)32-12-9-14-34(24-32)44-28-31-10-3-2-4-11-31/h2-20,22,24,27,36H,21,23,25-26,28H2,1H3,(H,41,43).

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

3-[1-[(4-methylphenyl)methyl]indol-3-yl]-3-(3-phenylmethoxyphenyl)-N-(2-pyridin-2-ylethyl)propanamide has a molecular weight of 579.74 g/mol, XLogP of 7.85, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[(4-methylphenyl)methyl]indol-3-yl]-3-(3-phenylmethoxyphenyl)-N-(2-pyridin-2-ylethyl)propanamide is sourced from PubChem (CID 90488621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).