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

C33H32ClN3O3 — CID 132627525

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

N-[(3-chlorophenyl)methyl]-N-[1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2-oxobenzo[cd]indol-1-yl)butanamide (PubChem CID 132627525) has the molecular formula C33H32ClN3O3 and a molecular weight of 554.09 g/mol. Its IUPAC name is N-[(3-chlorophenyl)methyl]-N-[1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2-oxobenzo[cd]indol-1-yl)butanamide.

Molecular Properties

• Compound Name: N-[(3-chlorophenyl)methyl]-N-[1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2-oxobenzo[cd]indol-1-yl)butanamide
• PubChem CID: 132627525
• Molecular Formula: C33H32ClN3O3
• Molecular Weight: 554.09 g/mol
• Exact Mass: 553.21
• IUPAC Name: N-[(3-chlorophenyl)methyl]-N-[1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2-oxobenzo[cd]indol-1-yl)butanamide
• SMILES: CCNC(=O)C(Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CCCN1C(=O)c2cccc3cccc1c23
• InChI: InChI=1S/C33H32ClN3O3/c1-2-35-32(39)29(21-23-10-4-3-5-11-23)37(22-24-12-6-15-26(34)20-24)30(38)18-9-19-36-28-17-8-14-25-13-7-16-27(31(25)28)33(36)40/h3-8,10-17,20,29H,2,9,18-19,21-22H2,1H3,(H,35,39)
• InChIKey: UTWAHYIOTVTURH-UHFFFAOYSA-N
• XLogP: 6.01
• TPSA: 69.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.09
LogP ≤ 5	6.01
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-(ethylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2-oxobenzo[cd]indol-1-yl)butanamide?

The IUPAC name of N-[(3-chlorophenyl)methyl]-N-[1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2-oxobenzo[cd]indol-1-yl)butanamide (CID 132627525) is N-[(3-chlorophenyl)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-[(3-chlorophenyl)methyl]-N-[1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2-oxobenzo[cd]indol-1-yl)butanamide?

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

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

The InChIKey is UTWAHYIOTVTURH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32ClN3O3/c1-2-35-32(39)29(21-23-10-4-3-5-11-23)37(22-24-12-6-15-26(34)20-24)30(38)18-9-19-36-28-17-8-14-25-13-7-16-27(31(25)28)33(36)40/h3-8,10-17,20,29H,2,9,18-19,21-22H2,1H3,(H,35,39).

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

N-[(3-chlorophenyl)methyl]-N-[1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2-oxobenzo[cd]indol-1-yl)butanamide has a molecular weight of 554.09 g/mol, XLogP of 6.01, 11 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-(ethylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2-oxobenzo[cd]indol-1-yl)butanamide is sourced from PubChem (CID 132627525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).