N-cyclopropyl-N-[2-[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-4-hexylbenzamide

C35H40FN3O2 — CID 42770597

About N-cyclopropyl-N-[2-[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-4-hexylbenzamide

N-cyclopropyl-N-[2-[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-4-hexylbenzamide (PubChem CID 42770597) has the molecular formula C35H40FN3O2 and a molecular weight of 553.72 g/mol. Its IUPAC name is N-cyclopropyl-N-[2-[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-4-hexylbenzamide.

Molecular Properties

• Compound Name: N-cyclopropyl-N-[2-[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-4-hexylbenzamide
• PubChem CID: 42770597
• Molecular Formula: C35H40FN3O2
• Molecular Weight: 553.72 g/mol
• Exact Mass: 553.31
• IUPAC Name: N-cyclopropyl-N-[2-[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-4-hexylbenzamide
• SMILES: CCCCCCc1ccc(C(=O)N(CC(=O)N(CCc2c[nH]c3ccccc23)Cc2ccc(F)cc2)C2CC2)cc1
• InChI: InChI=1S/C35H40FN3O2/c1-2-3-4-5-8-26-11-15-28(16-12-26)35(41)39(31-19-20-31)25-34(40)38(24-27-13-17-30(36)18-14-27)22-21-29-23-37-33-10-7-6-9-32(29)33/h6-7,9-18,23,31,37H,2-5,8,19-22,24-25H2,1H3
• InChIKey: NSSNEDJSMXRZCX-UHFFFAOYSA-N
• XLogP: 7.31
• TPSA: 56.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.72
LogP ≤ 5	7.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-cyclopropyl-N-[2-[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-4-hexylbenzamide (CID 42770597) is N-cyclopropyl-N-[2-[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-4-hexylbenzamide.

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

The canonical SMILES for N-cyclopropyl-N-[2-[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-4-hexylbenzamide is CCCCCCc1ccc(C(=O)N(CC(=O)N(CCc2c[nH]c3ccccc23)Cc2ccc(F)cc2)C2CC2)cc1.

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

The InChIKey is NSSNEDJSMXRZCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40FN3O2/c1-2-3-4-5-8-26-11-15-28(16-12-26)35(41)39(31-19-20-31)25-34(40)38(24-27-13-17-30(36)18-14-27)22-21-29-23-37-33-10-7-6-9-32(29)33/h6-7,9-18,23,31,37H,2-5,8,19-22,24-25H2,1H3.

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

N-cyclopropyl-N-[2-[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-4-hexylbenzamide has a molecular weight of 553.72 g/mol, XLogP of 7.31, 14 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclopropyl-N-[2-[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-4-hexylbenzamide is sourced from PubChem (CID 42770597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).