N-butyl-2-fluoro-N-[2-[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]benzamide

C30H31F2N3O2 — CID 4534995

About N-butyl-2-fluoro-N-[2-[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]benzamide

N-butyl-2-fluoro-N-[2-[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]benzamide (PubChem CID 4534995) has the molecular formula C30H31F2N3O2 and a molecular weight of 503.59 g/mol. Its IUPAC name is N-butyl-2-fluoro-N-[2-[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]benzamide.

Molecular Properties

• Compound Name: N-butyl-2-fluoro-N-[2-[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]benzamide
• PubChem CID: 4534995
• Molecular Formula: C30H31F2N3O2
• Molecular Weight: 503.59 g/mol
• Exact Mass: 503.24
• IUPAC Name: N-butyl-2-fluoro-N-[2-[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]benzamide
• SMILES: CCCCN(CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc(F)cc1)C(=O)c1ccccc1F
• InChI: InChI=1S/C30H31F2N3O2/c1-2-3-17-35(30(37)26-9-4-6-10-27(26)32)21-29(36)34(20-22-12-14-24(31)15-13-22)18-16-23-19-33-28-11-7-5-8-25(23)28/h4-15,19,33H,2-3,16-18,20-21H2,1H3
• InChIKey: LMPDGFWSTHPKPO-UHFFFAOYSA-N
• XLogP: 5.96
• TPSA: 56.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.59
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-fluoro-N-[2-[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]benzamide?

The IUPAC name of N-butyl-2-fluoro-N-[2-[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]benzamide (CID 4534995) is N-butyl-2-fluoro-N-[2-[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]benzamide.

What is the SMILES notation for N-butyl-2-fluoro-N-[2-[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]benzamide?

The canonical SMILES for N-butyl-2-fluoro-N-[2-[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]benzamide is CCCCN(CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc(F)cc1)C(=O)c1ccccc1F.

What is the InChIKey of N-butyl-2-fluoro-N-[2-[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]benzamide?

The InChIKey is LMPDGFWSTHPKPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F2N3O2/c1-2-3-17-35(30(37)26-9-4-6-10-27(26)32)21-29(36)34(20-22-12-14-24(31)15-13-22)18-16-23-19-33-28-11-7-5-8-25(23)28/h4-15,19,33H,2-3,16-18,20-21H2,1H3.

What are the key properties of N-butyl-2-fluoro-N-[2-[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]benzamide?

N-butyl-2-fluoro-N-[2-[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]benzamide has a molecular weight of 503.59 g/mol, XLogP of 5.96, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-butyl-2-fluoro-N-[2-[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]benzamide is sourced from PubChem (CID 4534995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).