N-[(2,6-dichlorophenyl)methyl]-N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2-oxobenzo[cd]indol-1-yl)butanamide

C32H29Cl2N3O3 — CID 132630932

About N-[(2,6-dichlorophenyl)methyl]-N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2-oxobenzo[cd]indol-1-yl)butanamide

N-[(2,6-dichlorophenyl)methyl]-N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2-oxobenzo[cd]indol-1-yl)butanamide (PubChem CID 132630932) has the molecular formula C32H29Cl2N3O3 and a molecular weight of 574.51 g/mol. Its IUPAC name is N-[(2,6-dichlorophenyl)methyl]-N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2-oxobenzo[cd]indol-1-yl)butanamide.

Molecular Properties

• Compound Name: N-[(2,6-dichlorophenyl)methyl]-N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2-oxobenzo[cd]indol-1-yl)butanamide
• PubChem CID: 132630932
• Molecular Formula: C32H29Cl2N3O3
• Molecular Weight: 574.51 g/mol
• Exact Mass: 573.16
• IUPAC Name: N-[(2,6-dichlorophenyl)methyl]-N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2-oxobenzo[cd]indol-1-yl)butanamide
• SMILES: CNC(=O)C(Cc1ccccc1)N(Cc1c(Cl)cccc1Cl)C(=O)CCCN1C(=O)c2cccc3cccc1c23
• InChI: InChI=1S/C32H29Cl2N3O3/c1-35-31(39)28(19-21-9-3-2-4-10-21)37(20-24-25(33)14-7-15-26(24)34)29(38)17-8-18-36-27-16-6-12-22-11-5-13-23(30(22)27)32(36)40/h2-7,9-16,28H,8,17-20H2,1H3,(H,35,39)
• InChIKey: BKTDRHKFVRMLCG-UHFFFAOYSA-N
• XLogP: 6.27
• TPSA: 69.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.51
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[(2,6-dichlorophenyl)methyl]-N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2-oxobenzo[cd]indol-1-yl)butanamide?

The IUPAC name of N-[(2,6-dichlorophenyl)methyl]-N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2-oxobenzo[cd]indol-1-yl)butanamide (CID 132630932) is N-[(2,6-dichlorophenyl)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-[(2,6-dichlorophenyl)methyl]-N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2-oxobenzo[cd]indol-1-yl)butanamide?

The canonical SMILES for N-[(2,6-dichlorophenyl)methyl]-N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2-oxobenzo[cd]indol-1-yl)butanamide is CNC(=O)C(Cc1ccccc1)N(Cc1c(Cl)cccc1Cl)C(=O)CCCN1C(=O)c2cccc3cccc1c23.

What is the InChIKey of N-[(2,6-dichlorophenyl)methyl]-N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2-oxobenzo[cd]indol-1-yl)butanamide?

The InChIKey is BKTDRHKFVRMLCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29Cl2N3O3/c1-35-31(39)28(19-21-9-3-2-4-10-21)37(20-24-25(33)14-7-15-26(24)34)29(38)17-8-18-36-27-16-6-12-22-11-5-13-23(30(22)27)32(36)40/h2-7,9-16,28H,8,17-20H2,1H3,(H,35,39).

What are the key properties of N-[(2,6-dichlorophenyl)methyl]-N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2-oxobenzo[cd]indol-1-yl)butanamide?

N-[(2,6-dichlorophenyl)methyl]-N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2-oxobenzo[cd]indol-1-yl)butanamide has a molecular weight of 574.51 g/mol, XLogP of 6.27, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2,6-dichlorophenyl)methyl]-N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2-oxobenzo[cd]indol-1-yl)butanamide is sourced from PubChem (CID 132630932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).