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

C28H36FN3O2 — CID 4250882

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

N-butyl-N-[2-[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-3-methylbutanamide (PubChem CID 4250882) has the molecular formula C28H36FN3O2 and a molecular weight of 465.61 g/mol. Its IUPAC name is N-butyl-N-[2-[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-3-methylbutanamide.

Molecular Properties

• Compound Name: N-butyl-N-[2-[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-3-methylbutanamide
• PubChem CID: 4250882
• Molecular Formula: C28H36FN3O2
• Molecular Weight: 465.61 g/mol
• Exact Mass: 465.28
• IUPAC Name: N-butyl-N-[2-[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-3-methylbutanamide
• SMILES: CCCCN(CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc(F)cc1)C(=O)CC(C)C
• InChI: InChI=1S/C28H36FN3O2/c1-4-5-15-31(27(33)17-21(2)3)20-28(34)32(19-22-10-12-24(29)13-11-22)16-14-23-18-30-26-9-7-6-8-25(23)26/h6-13,18,21,30H,4-5,14-17,19-20H2,1-3H3
• InChIKey: AKZPVHGOWRMYTE-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 56.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 12
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.61
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

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

The IUPAC name of N-butyl-N-[2-[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-3-methylbutanamide (CID 4250882) is N-butyl-N-[2-[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-3-methylbutanamide.

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

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

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

The InChIKey is AKZPVHGOWRMYTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36FN3O2/c1-4-5-15-31(27(33)17-21(2)3)20-28(34)32(19-22-10-12-24(29)13-11-22)16-14-23-18-30-26-9-7-6-8-25(23)26/h6-13,18,21,30H,4-5,14-17,19-20H2,1-3H3.

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

N-butyl-N-[2-[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-3-methylbutanamide has a molecular weight of 465.61 g/mol, XLogP of 5.55, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-butyl-N-[2-[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-3-methylbutanamide is sourced from PubChem (CID 4250882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).