N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]butanamide

C28H30ClN3O3 — CID 132945129

About N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]butanamide

N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]butanamide (PubChem CID 132945129) has the molecular formula C28H30ClN3O3 and a molecular weight of 492.02 g/mol. Its IUPAC name is N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]butanamide.

Molecular Properties

• Compound Name: N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]butanamide
• PubChem CID: 132945129
• Molecular Formula: C28H30ClN3O3
• Molecular Weight: 492.02 g/mol
• Exact Mass: 491.20
• IUPAC Name: N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]butanamide
• SMILES: CCC(C(=O)NC(C)(C)C)N(Cc1ccccc1Cl)C(=O)CN1C(=O)c2cccc3cccc1c23
• InChI: InChI=1S/C28H30ClN3O3/c1-5-22(26(34)30-28(2,3)4)31(16-19-10-6-7-14-21(19)29)24(33)17-32-23-15-9-12-18-11-8-13-20(25(18)23)27(32)35/h6-15,22H,5,16-17H2,1-4H3,(H,30,34)
• InChIKey: BPRLYKIYQHNVDG-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 69.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.02
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]butanamide?

The IUPAC name of N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]butanamide (CID 132945129) is N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]butanamide.

What is the SMILES notation for N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]butanamide?

The canonical SMILES for N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]butanamide is CCC(C(=O)NC(C)(C)C)N(Cc1ccccc1Cl)C(=O)CN1C(=O)c2cccc3cccc1c23.

What is the InChIKey of N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]butanamide?

The InChIKey is BPRLYKIYQHNVDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClN3O3/c1-5-22(26(34)30-28(2,3)4)31(16-19-10-6-7-14-21(19)29)24(33)17-32-23-15-9-12-18-11-8-13-20(25(18)23)27(32)35/h6-15,22H,5,16-17H2,1-4H3,(H,30,34).

What are the key properties of N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]butanamide?

N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]butanamide has a molecular weight of 492.02 g/mol, XLogP of 5.18, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]butanamide is sourced from PubChem (CID 132945129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).