N-[2-(3,4-diethoxyphenyl)ethyl]-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]propanamide

C30H33FN2O3 — CID 20899940

About N-[2-(3,4-diethoxyphenyl)ethyl]-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]propanamide

N-[2-(3,4-diethoxyphenyl)ethyl]-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]propanamide (PubChem CID 20899940) has the molecular formula C30H33FN2O3 and a molecular weight of 488.60 g/mol. Its IUPAC name is N-[2-(3,4-diethoxyphenyl)ethyl]-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]propanamide.

Molecular Properties

• Compound Name: N-[2-(3,4-diethoxyphenyl)ethyl]-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]propanamide
• PubChem CID: 20899940
• Molecular Formula: C30H33FN2O3
• Molecular Weight: 488.60 g/mol
• Exact Mass: 488.25
• IUPAC Name: N-[2-(3,4-diethoxyphenyl)ethyl]-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]propanamide
• SMILES: CCOc1ccc(CCNC(=O)CCc2cn(Cc3ccc(F)cc3)c3ccccc23)cc1OCC
• InChI: InChI=1S/C30H33FN2O3/c1-3-35-28-15-11-22(19-29(28)36-4-2)17-18-32-30(34)16-12-24-21-33(27-8-6-5-7-26(24)27)20-23-9-13-25(31)14-10-23/h5-11,13-15,19,21H,3-4,12,16-18,20H2,1-2H3,(H,32,34)
• InChIKey: CCQKDPSNXQGQIZ-UHFFFAOYSA-N
• XLogP: 5.92
• TPSA: 52.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.60
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-diethoxyphenyl)ethyl]-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]propanamide?

The IUPAC name of N-[2-(3,4-diethoxyphenyl)ethyl]-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]propanamide (CID 20899940) is N-[2-(3,4-diethoxyphenyl)ethyl]-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]propanamide.

What is the SMILES notation for N-[2-(3,4-diethoxyphenyl)ethyl]-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]propanamide?

The canonical SMILES for N-[2-(3,4-diethoxyphenyl)ethyl]-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]propanamide is CCOc1ccc(CCNC(=O)CCc2cn(Cc3ccc(F)cc3)c3ccccc23)cc1OCC.

What is the InChIKey of N-[2-(3,4-diethoxyphenyl)ethyl]-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]propanamide?

The InChIKey is CCQKDPSNXQGQIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33FN2O3/c1-3-35-28-15-11-22(19-29(28)36-4-2)17-18-32-30(34)16-12-24-21-33(27-8-6-5-7-26(24)27)20-23-9-13-25(31)14-10-23/h5-11,13-15,19,21H,3-4,12,16-18,20H2,1-2H3,(H,32,34).

What are the key properties of N-[2-(3,4-diethoxyphenyl)ethyl]-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]propanamide?

N-[2-(3,4-diethoxyphenyl)ethyl]-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]propanamide has a molecular weight of 488.60 g/mol, XLogP of 5.92, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(3,4-diethoxyphenyl)ethyl]-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]propanamide is sourced from PubChem (CID 20899940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).