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

C34H40FN3O2 — CID 5077282

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

N,4-dibutyl-N-[2-[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]benzamide (PubChem CID 5077282) has the molecular formula C34H40FN3O2 and a molecular weight of 541.71 g/mol. Its IUPAC name is N,4-dibutyl-N-[2-[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]benzamide.

Molecular Properties

• Compound Name: N,4-dibutyl-N-[2-[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]benzamide
• PubChem CID: 5077282
• Molecular Formula: C34H40FN3O2
• Molecular Weight: 541.71 g/mol
• Exact Mass: 541.31
• IUPAC Name: N,4-dibutyl-N-[2-[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]benzamide
• SMILES: CCCCc1ccc(C(=O)N(CCCC)CC(=O)N(CCc2c[nH]c3ccccc23)Cc2ccc(F)cc2)cc1
• InChI: InChI=1S/C34H40FN3O2/c1-3-5-9-26-12-16-28(17-13-26)34(40)38(21-6-4-2)25-33(39)37(24-27-14-18-30(35)19-15-27)22-20-29-23-36-32-11-8-7-10-31(29)32/h7-8,10-19,23,36H,3-6,9,20-22,24-25H2,1-2H3
• InChIKey: XMKKBDMZOKFJBY-UHFFFAOYSA-N
• XLogP: 7.16
• TPSA: 56.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.71
LogP ≤ 5	7.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

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

The IUPAC name of N,4-dibutyl-N-[2-[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]benzamide (CID 5077282) is N,4-dibutyl-N-[2-[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]benzamide.

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

The canonical SMILES for N,4-dibutyl-N-[2-[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]benzamide is CCCCc1ccc(C(=O)N(CCCC)CC(=O)N(CCc2c[nH]c3ccccc23)Cc2ccc(F)cc2)cc1.

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

The InChIKey is XMKKBDMZOKFJBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40FN3O2/c1-3-5-9-26-12-16-28(17-13-26)34(40)38(21-6-4-2)25-33(39)37(24-27-14-18-30(35)19-15-27)22-20-29-23-36-32-11-8-7-10-31(29)32/h7-8,10-19,23,36H,3-6,9,20-22,24-25H2,1-2H3.

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

N,4-dibutyl-N-[2-[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]benzamide has a molecular weight of 541.71 g/mol, XLogP of 7.16, 14 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N,4-dibutyl-N-[2-[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]benzamide is sourced from PubChem (CID 5077282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).