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

C29H32ClN3O3 — CID 132680834

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

2-[(2-chlorophenyl)methyl-[4-(2-oxobenzo[cd]indol-1-yl)butanoyl]amino]-N-propylbutanamide (PubChem CID 132680834) has the molecular formula C29H32ClN3O3 and a molecular weight of 506.05 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methyl-[4-(2-oxobenzo[cd]indol-1-yl)butanoyl]amino]-N-propylbutanamide.

Molecular Properties

• Compound Name: 2-[(2-chlorophenyl)methyl-[4-(2-oxobenzo[cd]indol-1-yl)butanoyl]amino]-N-propylbutanamide
• PubChem CID: 132680834
• Molecular Formula: C29H32ClN3O3
• Molecular Weight: 506.05 g/mol
• Exact Mass: 505.21
• IUPAC Name: 2-[(2-chlorophenyl)methyl-[4-(2-oxobenzo[cd]indol-1-yl)butanoyl]amino]-N-propylbutanamide
• SMILES: CCCNC(=O)C(CC)N(Cc1ccccc1Cl)C(=O)CCCN1C(=O)c2cccc3cccc1c23
• InChI: InChI=1S/C29H32ClN3O3/c1-3-17-31-28(35)24(4-2)33(19-21-10-5-6-14-23(21)30)26(34)16-9-18-32-25-15-8-12-20-11-7-13-22(27(20)25)29(32)36/h5-8,10-15,24H,3-4,9,16-19H2,1-2H3,(H,31,35)
• InChIKey: LASCZVDLTBAPAD-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 69.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.05
LogP ≤ 5	5.57
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-propylbutanamide?

The IUPAC name of 2-[(2-chlorophenyl)methyl-[4-(2-oxobenzo[cd]indol-1-yl)butanoyl]amino]-N-propylbutanamide (CID 132680834) is 2-[(2-chlorophenyl)methyl-[4-(2-oxobenzo[cd]indol-1-yl)butanoyl]amino]-N-propylbutanamide.

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

The canonical SMILES for 2-[(2-chlorophenyl)methyl-[4-(2-oxobenzo[cd]indol-1-yl)butanoyl]amino]-N-propylbutanamide is CCCNC(=O)C(CC)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-propylbutanamide?

The InChIKey is LASCZVDLTBAPAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32ClN3O3/c1-3-17-31-28(35)24(4-2)33(19-21-10-5-6-14-23(21)30)26(34)16-9-18-32-25-15-8-12-20-11-7-13-22(27(20)25)29(32)36/h5-8,10-15,24H,3-4,9,16-19H2,1-2H3,(H,31,35).

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

2-[(2-chlorophenyl)methyl-[4-(2-oxobenzo[cd]indol-1-yl)butanoyl]amino]-N-propylbutanamide has a molecular weight of 506.05 g/mol, XLogP of 5.57, 11 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-propylbutanamide is sourced from PubChem (CID 132680834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).