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

C38H34FN3O2 — CID 98443619

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

(3R)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-3-(4-phenylmethoxyphenyl)-N-(2-pyridin-2-ylethyl)propanamide (PubChem CID 98443619) has the molecular formula C38H34FN3O2 and a molecular weight of 583.71 g/mol. Its IUPAC name is (3R)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-3-(4-phenylmethoxyphenyl)-N-(2-pyridin-2-ylethyl)propanamide.

Molecular Properties

• Compound Name: (3R)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-3-(4-phenylmethoxyphenyl)-N-(2-pyridin-2-ylethyl)propanamide
• PubChem CID: 98443619
• Molecular Formula: C38H34FN3O2
• Molecular Weight: 583.71 g/mol
• Exact Mass: 583.26
• IUPAC Name: (3R)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-3-(4-phenylmethoxyphenyl)-N-(2-pyridin-2-ylethyl)propanamide
• SMILES: O=C(C[C@H](c1ccc(OCc2ccccc2)cc1)c1cn(Cc2ccc(F)cc2)c2ccccc12)NCCc1ccccn1
• InChI: InChI=1S/C38H34FN3O2/c39-31-17-13-28(14-18-31)25-42-26-36(34-11-4-5-12-37(34)42)35(24-38(43)41-23-21-32-10-6-7-22-40-32)30-15-19-33(20-16-30)44-27-29-8-2-1-3-9-29/h1-20,22,26,35H,21,23-25,27H2,(H,41,43)/t35-/m1/s1
• InChIKey: BZPUEESEXNDJSX-PGUFJCEWSA-N
• XLogP: 7.68
• 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	583.71
LogP ≤ 5	7.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (3R)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-3-(4-phenylmethoxyphenyl)-N-(2-pyridin-2-ylethyl)propanamide (CID 98443619) is (3R)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-3-(4-phenylmethoxyphenyl)-N-(2-pyridin-2-ylethyl)propanamide.

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

The canonical SMILES for (3R)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-3-(4-phenylmethoxyphenyl)-N-(2-pyridin-2-ylethyl)propanamide is O=C(C[C@H](c1ccc(OCc2ccccc2)cc1)c1cn(Cc2ccc(F)cc2)c2ccccc12)NCCc1ccccn1.

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

The InChIKey is BZPUEESEXNDJSX-PGUFJCEWSA-N. The full InChI is InChI=1S/C38H34FN3O2/c39-31-17-13-28(14-18-31)25-42-26-36(34-11-4-5-12-37(34)42)35(24-38(43)41-23-21-32-10-6-7-22-40-32)30-15-19-33(20-16-30)44-27-29-8-2-1-3-9-29/h1-20,22,26,35H,21,23-25,27H2,(H,41,43)/t35-/m1/s1.

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

(3R)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-3-(4-phenylmethoxyphenyl)-N-(2-pyridin-2-ylethyl)propanamide has a molecular weight of 583.71 g/mol, XLogP of 7.68, 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-fluorophenyl)methyl]indol-3-yl]-3-(4-phenylmethoxyphenyl)-N-(2-pyridin-2-ylethyl)propanamide is sourced from PubChem (CID 98443619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).