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

C30H25ClFN3O — CID 92950106

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

(3S)-3-(3-chlorophenyl)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-N-(pyridin-4-ylmethyl)propanamide (PubChem CID 92950106) has the molecular formula C30H25ClFN3O and a molecular weight of 498.00 g/mol. Its IUPAC name is (3S)-3-(3-chlorophenyl)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-N-(pyridin-4-ylmethyl)propanamide.

Molecular Properties

• Compound Name: (3S)-3-(3-chlorophenyl)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-N-(pyridin-4-ylmethyl)propanamide
• PubChem CID: 92950106
• Molecular Formula: C30H25ClFN3O
• Molecular Weight: 498.00 g/mol
• Exact Mass: 497.17
• IUPAC Name: (3S)-3-(3-chlorophenyl)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-N-(pyridin-4-ylmethyl)propanamide
• SMILES: O=C(C[C@@H](c1cccc(Cl)c1)c1cn(Cc2ccc(F)cc2)c2ccccc12)NCc1ccncc1
• InChI: InChI=1S/C30H25ClFN3O/c31-24-5-3-4-23(16-24)27(17-30(36)34-18-21-12-14-33-15-13-21)28-20-35(29-7-2-1-6-26(28)29)19-22-8-10-25(32)11-9-22/h1-16,20,27H,17-19H2,(H,34,36)/t27-/m0/s1
• InChIKey: TZHAJAVCWIUKGG-MHZLTWQESA-N
• XLogP: 6.72
• 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	498.00
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of (3S)-3-(3-chlorophenyl)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-N-(pyridin-4-ylmethyl)propanamide (CID 92950106) is (3S)-3-(3-chlorophenyl)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-N-(pyridin-4-ylmethyl)propanamide.

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

The canonical SMILES for (3S)-3-(3-chlorophenyl)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-N-(pyridin-4-ylmethyl)propanamide is O=C(C[C@@H](c1cccc(Cl)c1)c1cn(Cc2ccc(F)cc2)c2ccccc12)NCc1ccncc1.

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

The InChIKey is TZHAJAVCWIUKGG-MHZLTWQESA-N. The full InChI is InChI=1S/C30H25ClFN3O/c31-24-5-3-4-23(16-24)27(17-30(36)34-18-21-12-14-33-15-13-21)28-20-35(29-7-2-1-6-26(28)29)19-22-8-10-25(32)11-9-22/h1-16,20,27H,17-19H2,(H,34,36)/t27-/m0/s1.

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

(3S)-3-(3-chlorophenyl)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-N-(pyridin-4-ylmethyl)propanamide has a molecular weight of 498.00 g/mol, XLogP of 6.72, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-(3-chlorophenyl)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-N-(pyridin-4-ylmethyl)propanamide is sourced from PubChem (CID 92950106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).