N-[(3-chlorophenyl)methyl]-N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2-oxobenzo[cd]indol-1-yl)butanamide

C32H30ClN3O3 — CID 132625199

About N-[(3-chlorophenyl)methyl]-N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2-oxobenzo[cd]indol-1-yl)butanamide

N-[(3-chlorophenyl)methyl]-N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2-oxobenzo[cd]indol-1-yl)butanamide (PubChem CID 132625199) has the molecular formula C32H30ClN3O3 and a molecular weight of 540.06 g/mol. Its IUPAC name is N-[(3-chlorophenyl)methyl]-N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2-oxobenzo[cd]indol-1-yl)butanamide.

Molecular Properties

• Compound Name: N-[(3-chlorophenyl)methyl]-N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2-oxobenzo[cd]indol-1-yl)butanamide
• PubChem CID: 132625199
• Molecular Formula: C32H30ClN3O3
• Molecular Weight: 540.06 g/mol
• Exact Mass: 539.20
• IUPAC Name: N-[(3-chlorophenyl)methyl]-N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2-oxobenzo[cd]indol-1-yl)butanamide
• SMILES: CNC(=O)C(Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CCCN1C(=O)c2cccc3cccc1c23
• InChI: InChI=1S/C32H30ClN3O3/c1-34-31(38)28(20-22-9-3-2-4-10-22)36(21-23-11-5-14-25(33)19-23)29(37)17-8-18-35-27-16-7-13-24-12-6-15-26(30(24)27)32(35)39/h2-7,9-16,19,28H,8,17-18,20-21H2,1H3,(H,34,38)
• InChIKey: MEQNNSPOUKNXCY-UHFFFAOYSA-N
• XLogP: 5.62
• TPSA: 69.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.06
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[(3-chlorophenyl)methyl]-N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2-oxobenzo[cd]indol-1-yl)butanamide?

The IUPAC name of N-[(3-chlorophenyl)methyl]-N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2-oxobenzo[cd]indol-1-yl)butanamide (CID 132625199) is N-[(3-chlorophenyl)methyl]-N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2-oxobenzo[cd]indol-1-yl)butanamide.

What is the SMILES notation for N-[(3-chlorophenyl)methyl]-N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2-oxobenzo[cd]indol-1-yl)butanamide?

The canonical SMILES for N-[(3-chlorophenyl)methyl]-N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2-oxobenzo[cd]indol-1-yl)butanamide is CNC(=O)C(Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CCCN1C(=O)c2cccc3cccc1c23.

What is the InChIKey of N-[(3-chlorophenyl)methyl]-N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2-oxobenzo[cd]indol-1-yl)butanamide?

The InChIKey is MEQNNSPOUKNXCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30ClN3O3/c1-34-31(38)28(20-22-9-3-2-4-10-22)36(21-23-11-5-14-25(33)19-23)29(37)17-8-18-35-27-16-7-13-24-12-6-15-26(30(24)27)32(35)39/h2-7,9-16,19,28H,8,17-18,20-21H2,1H3,(H,34,38).

What are the key properties of N-[(3-chlorophenyl)methyl]-N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2-oxobenzo[cd]indol-1-yl)butanamide?

N-[(3-chlorophenyl)methyl]-N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2-oxobenzo[cd]indol-1-yl)butanamide has a molecular weight of 540.06 g/mol, XLogP of 5.62, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3-chlorophenyl)methyl]-N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2-oxobenzo[cd]indol-1-yl)butanamide is sourced from PubChem (CID 132625199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).