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

C33H31Cl2N3O3 — CID 132633430

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

N-[(2,4-dichlorophenyl)methyl]-N-[1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2-oxobenzo[cd]indol-1-yl)butanamide (PubChem CID 132633430) has the molecular formula C33H31Cl2N3O3 and a molecular weight of 588.54 g/mol. Its IUPAC name is N-[(2,4-dichlorophenyl)methyl]-N-[1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2-oxobenzo[cd]indol-1-yl)butanamide.

Molecular Properties

• Compound Name: N-[(2,4-dichlorophenyl)methyl]-N-[1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2-oxobenzo[cd]indol-1-yl)butanamide
• PubChem CID: 132633430
• Molecular Formula: C33H31Cl2N3O3
• Molecular Weight: 588.54 g/mol
• Exact Mass: 587.17
• IUPAC Name: N-[(2,4-dichlorophenyl)methyl]-N-[1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2-oxobenzo[cd]indol-1-yl)butanamide
• SMILES: CCNC(=O)C(Cc1ccccc1)N(Cc1ccc(Cl)cc1Cl)C(=O)CCCN1C(=O)c2cccc3cccc1c23
• InChI: InChI=1S/C33H31Cl2N3O3/c1-2-36-32(40)29(19-22-9-4-3-5-10-22)38(21-24-16-17-25(34)20-27(24)35)30(39)15-8-18-37-28-14-7-12-23-11-6-13-26(31(23)28)33(37)41/h3-7,9-14,16-17,20,29H,2,8,15,18-19,21H2,1H3,(H,36,40)
• InChIKey: SBHZOVKGVXNHMV-UHFFFAOYSA-N
• XLogP: 6.66
• TPSA: 69.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.54
LogP ≤ 5	6.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of N-[(2,4-dichlorophenyl)methyl]-N-[1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2-oxobenzo[cd]indol-1-yl)butanamide (CID 132633430) is N-[(2,4-dichlorophenyl)methyl]-N-[1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2-oxobenzo[cd]indol-1-yl)butanamide.

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

The canonical SMILES for N-[(2,4-dichlorophenyl)methyl]-N-[1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2-oxobenzo[cd]indol-1-yl)butanamide is CCNC(=O)C(Cc1ccccc1)N(Cc1ccc(Cl)cc1Cl)C(=O)CCCN1C(=O)c2cccc3cccc1c23.

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

The InChIKey is SBHZOVKGVXNHMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31Cl2N3O3/c1-2-36-32(40)29(19-22-9-4-3-5-10-22)38(21-24-16-17-25(34)20-27(24)35)30(39)15-8-18-37-28-14-7-12-23-11-6-13-26(31(23)28)33(37)41/h3-7,9-14,16-17,20,29H,2,8,15,18-19,21H2,1H3,(H,36,40).

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

N-[(2,4-dichlorophenyl)methyl]-N-[1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2-oxobenzo[cd]indol-1-yl)butanamide has a molecular weight of 588.54 g/mol, XLogP of 6.66, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2,4-dichlorophenyl)methyl]-N-[1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2-oxobenzo[cd]indol-1-yl)butanamide is sourced from PubChem (CID 132633430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).