(3S)-3-(3,5-dimethoxyphenyl)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-N-(pyridin-3-ylmethyl)propanamide

C32H30FN3O3 — CID 93110467

About (3S)-3-(3,5-dimethoxyphenyl)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-N-(pyridin-3-ylmethyl)propanamide

(3S)-3-(3,5-dimethoxyphenyl)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-N-(pyridin-3-ylmethyl)propanamide (PubChem CID 93110467) has the molecular formula C32H30FN3O3 and a molecular weight of 523.61 g/mol. Its IUPAC name is (3S)-3-(3,5-dimethoxyphenyl)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-N-(pyridin-3-ylmethyl)propanamide.

Molecular Properties

• Compound Name: (3S)-3-(3,5-dimethoxyphenyl)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-N-(pyridin-3-ylmethyl)propanamide
• PubChem CID: 93110467
• Molecular Formula: C32H30FN3O3
• Molecular Weight: 523.61 g/mol
• Exact Mass: 523.23
• IUPAC Name: (3S)-3-(3,5-dimethoxyphenyl)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-N-(pyridin-3-ylmethyl)propanamide
• SMILES: COc1cc(OC)cc([C@H](CC(=O)NCc2cccnc2)c2cn(Cc3ccc(F)cc3)c3ccccc23)c1
• InChI: InChI=1S/C32H30FN3O3/c1-38-26-14-24(15-27(16-26)39-2)29(17-32(37)35-19-23-6-5-13-34-18-23)30-21-36(31-8-4-3-7-28(30)31)20-22-9-11-25(33)12-10-22/h3-16,18,21,29H,17,19-20H2,1-2H3,(H,35,37)/t29-/m0/s1
• InChIKey: FFGWJNCWFKUPOW-LJAQVGFWSA-N
• XLogP: 6.08
• TPSA: 65.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.61
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(3,5-dimethoxyphenyl)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-N-(pyridin-3-ylmethyl)propanamide?

The IUPAC name of (3S)-3-(3,5-dimethoxyphenyl)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-N-(pyridin-3-ylmethyl)propanamide (CID 93110467) is (3S)-3-(3,5-dimethoxyphenyl)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-N-(pyridin-3-ylmethyl)propanamide.

What is the SMILES notation for (3S)-3-(3,5-dimethoxyphenyl)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-N-(pyridin-3-ylmethyl)propanamide?

The canonical SMILES for (3S)-3-(3,5-dimethoxyphenyl)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-N-(pyridin-3-ylmethyl)propanamide is COc1cc(OC)cc([C@H](CC(=O)NCc2cccnc2)c2cn(Cc3ccc(F)cc3)c3ccccc23)c1.

What is the InChIKey of (3S)-3-(3,5-dimethoxyphenyl)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-N-(pyridin-3-ylmethyl)propanamide?

The InChIKey is FFGWJNCWFKUPOW-LJAQVGFWSA-N. The full InChI is InChI=1S/C32H30FN3O3/c1-38-26-14-24(15-27(16-26)39-2)29(17-32(37)35-19-23-6-5-13-34-18-23)30-21-36(31-8-4-3-7-28(30)31)20-22-9-11-25(33)12-10-22/h3-16,18,21,29H,17,19-20H2,1-2H3,(H,35,37)/t29-/m0/s1.

What are the key properties of (3S)-3-(3,5-dimethoxyphenyl)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-N-(pyridin-3-ylmethyl)propanamide?

(3S)-3-(3,5-dimethoxyphenyl)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-N-(pyridin-3-ylmethyl)propanamide has a molecular weight of 523.61 g/mol, XLogP of 6.08, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-(3,5-dimethoxyphenyl)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-N-(pyridin-3-ylmethyl)propanamide is sourced from PubChem (CID 93110467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).