N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(2,4-dichlorophenyl)methyl]-4-(2-oxobenzo[cd]indol-1-yl)butanamide

C31H33Cl2N3O3 — CID 132629701

About N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(2,4-dichlorophenyl)methyl]-4-(2-oxobenzo[cd]indol-1-yl)butanamide

N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(2,4-dichlorophenyl)methyl]-4-(2-oxobenzo[cd]indol-1-yl)butanamide (PubChem CID 132629701) has the molecular formula C31H33Cl2N3O3 and a molecular weight of 566.53 g/mol. Its IUPAC name is N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(2,4-dichlorophenyl)methyl]-4-(2-oxobenzo[cd]indol-1-yl)butanamide.

Molecular Properties

• Compound Name: N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(2,4-dichlorophenyl)methyl]-4-(2-oxobenzo[cd]indol-1-yl)butanamide
• PubChem CID: 132629701
• Molecular Formula: C31H33Cl2N3O3
• Molecular Weight: 566.53 g/mol
• Exact Mass: 565.19
• IUPAC Name: N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(2,4-dichlorophenyl)methyl]-4-(2-oxobenzo[cd]indol-1-yl)butanamide
• SMILES: CC(C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1Cl)C(=O)CCCN1C(=O)c2cccc3cccc1c23
• InChI: InChI=1S/C31H33Cl2N3O3/c1-20(30(38)34-24-10-3-2-4-11-24)36(19-22-15-16-23(32)18-26(22)33)28(37)14-7-17-35-27-13-6-9-21-8-5-12-25(29(21)27)31(35)39/h5-6,8-9,12-13,15-16,18,20,24H,2-4,7,10-11,14,17,19H2,1H3,(H,34,38)
• InChIKey: IWIJYUOVNJQCHO-UHFFFAOYSA-N
• XLogP: 6.75
• TPSA: 69.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.53
LogP ≤ 5	6.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(2,4-dichlorophenyl)methyl]-4-(2-oxobenzo[cd]indol-1-yl)butanamide (CID 132629701) is N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(2,4-dichlorophenyl)methyl]-4-(2-oxobenzo[cd]indol-1-yl)butanamide.

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

The canonical SMILES for N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(2,4-dichlorophenyl)methyl]-4-(2-oxobenzo[cd]indol-1-yl)butanamide is CC(C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1Cl)C(=O)CCCN1C(=O)c2cccc3cccc1c23.

What is the InChIKey of N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(2,4-dichlorophenyl)methyl]-4-(2-oxobenzo[cd]indol-1-yl)butanamide?

The InChIKey is IWIJYUOVNJQCHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33Cl2N3O3/c1-20(30(38)34-24-10-3-2-4-11-24)36(19-22-15-16-23(32)18-26(22)33)28(37)14-7-17-35-27-13-6-9-21-8-5-12-25(29(21)27)31(35)39/h5-6,8-9,12-13,15-16,18,20,24H,2-4,7,10-11,14,17,19H2,1H3,(H,34,38).

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

N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(2,4-dichlorophenyl)methyl]-4-(2-oxobenzo[cd]indol-1-yl)butanamide has a molecular weight of 566.53 g/mol, XLogP of 6.75, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(2,4-dichlorophenyl)methyl]-4-(2-oxobenzo[cd]indol-1-yl)butanamide is sourced from PubChem (CID 132629701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).