2-[(2-chlorophenyl)methyl-[4-(2-oxobenzo[cd]indol-1-yl)butanoyl]amino]-N-cyclohexylbutanamide

C32H36ClN3O3 — CID 132626332

About 2-[(2-chlorophenyl)methyl-[4-(2-oxobenzo[cd]indol-1-yl)butanoyl]amino]-N-cyclohexylbutanamide

2-[(2-chlorophenyl)methyl-[4-(2-oxobenzo[cd]indol-1-yl)butanoyl]amino]-N-cyclohexylbutanamide (PubChem CID 132626332) has the molecular formula C32H36ClN3O3 and a molecular weight of 546.11 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methyl-[4-(2-oxobenzo[cd]indol-1-yl)butanoyl]amino]-N-cyclohexylbutanamide.

Molecular Properties

• Compound Name: 2-[(2-chlorophenyl)methyl-[4-(2-oxobenzo[cd]indol-1-yl)butanoyl]amino]-N-cyclohexylbutanamide
• PubChem CID: 132626332
• Molecular Formula: C32H36ClN3O3
• Molecular Weight: 546.11 g/mol
• Exact Mass: 545.24
• IUPAC Name: 2-[(2-chlorophenyl)methyl-[4-(2-oxobenzo[cd]indol-1-yl)butanoyl]amino]-N-cyclohexylbutanamide
• SMILES: CCC(C(=O)NC1CCCCC1)N(Cc1ccccc1Cl)C(=O)CCCN1C(=O)c2cccc3cccc1c23
• InChI: InChI=1S/C32H36ClN3O3/c1-2-27(31(38)34-24-14-4-3-5-15-24)36(21-23-11-6-7-17-26(23)33)29(37)19-10-20-35-28-18-9-13-22-12-8-16-25(30(22)28)32(35)39/h6-9,11-13,16-18,24,27H,2-5,10,14-15,19-21H2,1H3,(H,34,38)
• InChIKey: RPRJFFPVEWEXML-UHFFFAOYSA-N
• XLogP: 6.49
• 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	546.11
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)methyl-[4-(2-oxobenzo[cd]indol-1-yl)butanoyl]amino]-N-cyclohexylbutanamide?

The IUPAC name of 2-[(2-chlorophenyl)methyl-[4-(2-oxobenzo[cd]indol-1-yl)butanoyl]amino]-N-cyclohexylbutanamide (CID 132626332) is 2-[(2-chlorophenyl)methyl-[4-(2-oxobenzo[cd]indol-1-yl)butanoyl]amino]-N-cyclohexylbutanamide.

What is the SMILES notation for 2-[(2-chlorophenyl)methyl-[4-(2-oxobenzo[cd]indol-1-yl)butanoyl]amino]-N-cyclohexylbutanamide?

The canonical SMILES for 2-[(2-chlorophenyl)methyl-[4-(2-oxobenzo[cd]indol-1-yl)butanoyl]amino]-N-cyclohexylbutanamide is CCC(C(=O)NC1CCCCC1)N(Cc1ccccc1Cl)C(=O)CCCN1C(=O)c2cccc3cccc1c23.

What is the InChIKey of 2-[(2-chlorophenyl)methyl-[4-(2-oxobenzo[cd]indol-1-yl)butanoyl]amino]-N-cyclohexylbutanamide?

The InChIKey is RPRJFFPVEWEXML-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36ClN3O3/c1-2-27(31(38)34-24-14-4-3-5-15-24)36(21-23-11-6-7-17-26(23)33)29(37)19-10-20-35-28-18-9-13-22-12-8-16-25(30(22)28)32(35)39/h6-9,11-13,16-18,24,27H,2-5,10,14-15,19-21H2,1H3,(H,34,38).

What are the key properties of 2-[(2-chlorophenyl)methyl-[4-(2-oxobenzo[cd]indol-1-yl)butanoyl]amino]-N-cyclohexylbutanamide?

2-[(2-chlorophenyl)methyl-[4-(2-oxobenzo[cd]indol-1-yl)butanoyl]amino]-N-cyclohexylbutanamide has a molecular weight of 546.11 g/mol, XLogP of 6.49, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2-chlorophenyl)methyl-[4-(2-oxobenzo[cd]indol-1-yl)butanoyl]amino]-N-cyclohexylbutanamide is sourced from PubChem (CID 132626332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).