3-acetyl-1-butyl-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]indole-6-carboxamide

C34H39F2N3O3 — CID 57451599

About 3-acetyl-1-butyl-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]indole-6-carboxamide

3-acetyl-1-butyl-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]indole-6-carboxamide (PubChem CID 57451599) has the molecular formula C34H39F2N3O3 and a molecular weight of 575.70 g/mol. Its IUPAC name is 3-acetyl-1-butyl-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]indole-6-carboxamide.

Molecular Properties

• Compound Name: 3-acetyl-1-butyl-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]indole-6-carboxamide
• PubChem CID: 57451599
• Molecular Formula: C34H39F2N3O3
• Molecular Weight: 575.70 g/mol
• Exact Mass: 575.30
• IUPAC Name: 3-acetyl-1-butyl-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]indole-6-carboxamide
• SMILES: CCCCn1cc(C(C)=O)c2ccc(C(=O)N[C@@H](Cc3cc(F)cc(F)c3)[C@@H](O)CNCc3cccc(CC)c3)cc21
• InChI: InChI=1S/C34H39F2N3O3/c1-4-6-12-39-21-30(22(3)40)29-11-10-26(17-32(29)39)34(42)38-31(16-25-14-27(35)18-28(36)15-25)33(41)20-37-19-24-9-7-8-23(5-2)13-24/h7-11,13-15,17-18,21,31,33,37,41H,4-6,12,16,19-20H2,1-3H3,(H,38,42)/t31-,33-/m0/s1
• InChIKey: DKHGCLVRKJYKEL-WEZIJMHWSA-N
• XLogP: 5.98
• TPSA: 83.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.70
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-1-butyl-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]indole-6-carboxamide?

The IUPAC name of 3-acetyl-1-butyl-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]indole-6-carboxamide (CID 57451599) is 3-acetyl-1-butyl-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]indole-6-carboxamide.

What is the SMILES notation for 3-acetyl-1-butyl-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]indole-6-carboxamide?

The canonical SMILES for 3-acetyl-1-butyl-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]indole-6-carboxamide is CCCCn1cc(C(C)=O)c2ccc(C(=O)N[C@@H](Cc3cc(F)cc(F)c3)[C@@H](O)CNCc3cccc(CC)c3)cc21.

What is the InChIKey of 3-acetyl-1-butyl-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]indole-6-carboxamide?

The InChIKey is DKHGCLVRKJYKEL-WEZIJMHWSA-N. The full InChI is InChI=1S/C34H39F2N3O3/c1-4-6-12-39-21-30(22(3)40)29-11-10-26(17-32(29)39)34(42)38-31(16-25-14-27(35)18-28(36)15-25)33(41)20-37-19-24-9-7-8-23(5-2)13-24/h7-11,13-15,17-18,21,31,33,37,41H,4-6,12,16,19-20H2,1-3H3,(H,38,42)/t31-,33-/m0/s1.

What are the key properties of 3-acetyl-1-butyl-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]indole-6-carboxamide?

3-acetyl-1-butyl-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]indole-6-carboxamide has a molecular weight of 575.70 g/mol, XLogP of 5.98, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-acetyl-1-butyl-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]indole-6-carboxamide is sourced from PubChem (CID 57451599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).