(3S)-3-(2-fluorophenyl)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]-N-(pyridin-4-ylmethyl)propanamide

C31H28FN3O — CID 98773661

About (3S)-3-(2-fluorophenyl)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]-N-(pyridin-4-ylmethyl)propanamide

(3S)-3-(2-fluorophenyl)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]-N-(pyridin-4-ylmethyl)propanamide (PubChem CID 98773661) has the molecular formula C31H28FN3O and a molecular weight of 477.58 g/mol. Its IUPAC name is (3S)-3-(2-fluorophenyl)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]-N-(pyridin-4-ylmethyl)propanamide.

Molecular Properties

• Compound Name: (3S)-3-(2-fluorophenyl)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]-N-(pyridin-4-ylmethyl)propanamide
• PubChem CID: 98773661
• Molecular Formula: C31H28FN3O
• Molecular Weight: 477.58 g/mol
• Exact Mass: 477.22
• IUPAC Name: (3S)-3-(2-fluorophenyl)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]-N-(pyridin-4-ylmethyl)propanamide
• SMILES: Cc1ccc(Cn2cc([C@H](CC(=O)NCc3ccncc3)c3ccccc3F)c3ccccc32)cc1
• InChI: InChI=1S/C31H28FN3O/c1-22-10-12-24(13-11-22)20-35-21-28(26-7-3-5-9-30(26)35)27(25-6-2-4-8-29(25)32)18-31(36)34-19-23-14-16-33-17-15-23/h2-17,21,27H,18-20H2,1H3,(H,34,36)/t27-/m1/s1
• InChIKey: NFYMYXGSGVTEAF-HHHXNRCGSA-N
• XLogP: 6.37
• TPSA: 46.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.58
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of (3S)-3-(2-fluorophenyl)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]-N-(pyridin-4-ylmethyl)propanamide (CID 98773661) is (3S)-3-(2-fluorophenyl)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]-N-(pyridin-4-ylmethyl)propanamide.

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

The canonical SMILES for (3S)-3-(2-fluorophenyl)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]-N-(pyridin-4-ylmethyl)propanamide is Cc1ccc(Cn2cc([C@H](CC(=O)NCc3ccncc3)c3ccccc3F)c3ccccc32)cc1.

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

The InChIKey is NFYMYXGSGVTEAF-HHHXNRCGSA-N. The full InChI is InChI=1S/C31H28FN3O/c1-22-10-12-24(13-11-22)20-35-21-28(26-7-3-5-9-30(26)35)27(25-6-2-4-8-29(25)32)18-31(36)34-19-23-14-16-33-17-15-23/h2-17,21,27H,18-20H2,1H3,(H,34,36)/t27-/m1/s1.

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

(3S)-3-(2-fluorophenyl)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]-N-(pyridin-4-ylmethyl)propanamide has a molecular weight of 477.58 g/mol, XLogP of 6.37, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-(2-fluorophenyl)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]-N-(pyridin-4-ylmethyl)propanamide is sourced from PubChem (CID 98773661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).