N-benzyl-2-[(3-fluorophenyl)carbamoyl-propan-2-ylamino]-N-[2-(1H-indol-3-yl)ethyl]acetamide

C29H31FN4O2 — CID 42772229

About N-benzyl-2-[(3-fluorophenyl)carbamoyl-propan-2-ylamino]-N-[2-(1H-indol-3-yl)ethyl]acetamide

N-benzyl-2-[(3-fluorophenyl)carbamoyl-propan-2-ylamino]-N-[2-(1H-indol-3-yl)ethyl]acetamide (PubChem CID 42772229) has the molecular formula C29H31FN4O2 and a molecular weight of 486.59 g/mol. Its IUPAC name is N-benzyl-2-[(3-fluorophenyl)carbamoyl-propan-2-ylamino]-N-[2-(1H-indol-3-yl)ethyl]acetamide.

Molecular Properties

• Compound Name: N-benzyl-2-[(3-fluorophenyl)carbamoyl-propan-2-ylamino]-N-[2-(1H-indol-3-yl)ethyl]acetamide
• PubChem CID: 42772229
• Molecular Formula: C29H31FN4O2
• Molecular Weight: 486.59 g/mol
• Exact Mass: 486.24
• IUPAC Name: N-benzyl-2-[(3-fluorophenyl)carbamoyl-propan-2-ylamino]-N-[2-(1H-indol-3-yl)ethyl]acetamide
• SMILES: CC(C)N(CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccccc1)C(=O)Nc1cccc(F)c1
• InChI: InChI=1S/C29H31FN4O2/c1-21(2)34(29(36)32-25-12-8-11-24(30)17-25)20-28(35)33(19-22-9-4-3-5-10-22)16-15-23-18-31-27-14-7-6-13-26(23)27/h3-14,17-18,21,31H,15-16,19-20H2,1-2H3,(H,32,36)
• InChIKey: UTWVIIXPWCGBBW-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 68.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.59
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[(3-fluorophenyl)carbamoyl-propan-2-ylamino]-N-[2-(1H-indol-3-yl)ethyl]acetamide?

The IUPAC name of N-benzyl-2-[(3-fluorophenyl)carbamoyl-propan-2-ylamino]-N-[2-(1H-indol-3-yl)ethyl]acetamide (CID 42772229) is N-benzyl-2-[(3-fluorophenyl)carbamoyl-propan-2-ylamino]-N-[2-(1H-indol-3-yl)ethyl]acetamide.

What is the SMILES notation for N-benzyl-2-[(3-fluorophenyl)carbamoyl-propan-2-ylamino]-N-[2-(1H-indol-3-yl)ethyl]acetamide?

The canonical SMILES for N-benzyl-2-[(3-fluorophenyl)carbamoyl-propan-2-ylamino]-N-[2-(1H-indol-3-yl)ethyl]acetamide is CC(C)N(CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccccc1)C(=O)Nc1cccc(F)c1.

What is the InChIKey of N-benzyl-2-[(3-fluorophenyl)carbamoyl-propan-2-ylamino]-N-[2-(1H-indol-3-yl)ethyl]acetamide?

The InChIKey is UTWVIIXPWCGBBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31FN4O2/c1-21(2)34(29(36)32-25-12-8-11-24(30)17-25)20-28(35)33(19-22-9-4-3-5-10-22)16-15-23-18-31-27-14-7-6-13-26(23)27/h3-14,17-18,21,31H,15-16,19-20H2,1-2H3,(H,32,36).

What are the key properties of N-benzyl-2-[(3-fluorophenyl)carbamoyl-propan-2-ylamino]-N-[2-(1H-indol-3-yl)ethyl]acetamide?

N-benzyl-2-[(3-fluorophenyl)carbamoyl-propan-2-ylamino]-N-[2-(1H-indol-3-yl)ethyl]acetamide has a molecular weight of 486.59 g/mol, XLogP of 5.82, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-2-[(3-fluorophenyl)carbamoyl-propan-2-ylamino]-N-[2-(1H-indol-3-yl)ethyl]acetamide is sourced from PubChem (CID 42772229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).