N-[1-(butan-2-ylamino)-1-oxopropan-2-yl]-N-[(3-chlorophenyl)methyl]-4-(2-oxobenzo[cd]indol-1-yl)butanamide

C29H32ClN3O3 — CID 133225821

About N-[1-(butan-2-ylamino)-1-oxopropan-2-yl]-N-[(3-chlorophenyl)methyl]-4-(2-oxobenzo[cd]indol-1-yl)butanamide

N-[1-(butan-2-ylamino)-1-oxopropan-2-yl]-N-[(3-chlorophenyl)methyl]-4-(2-oxobenzo[cd]indol-1-yl)butanamide (PubChem CID 133225821) has the molecular formula C29H32ClN3O3 and a molecular weight of 506.05 g/mol. Its IUPAC name is N-[1-(butan-2-ylamino)-1-oxopropan-2-yl]-N-[(3-chlorophenyl)methyl]-4-(2-oxobenzo[cd]indol-1-yl)butanamide.

Molecular Properties

• Compound Name: N-[1-(butan-2-ylamino)-1-oxopropan-2-yl]-N-[(3-chlorophenyl)methyl]-4-(2-oxobenzo[cd]indol-1-yl)butanamide
• PubChem CID: 133225821
• Molecular Formula: C29H32ClN3O3
• Molecular Weight: 506.05 g/mol
• Exact Mass: 505.21
• IUPAC Name: N-[1-(butan-2-ylamino)-1-oxopropan-2-yl]-N-[(3-chlorophenyl)methyl]-4-(2-oxobenzo[cd]indol-1-yl)butanamide
• SMILES: CCC(C)NC(=O)C(C)N(Cc1cccc(Cl)c1)C(=O)CCCN1C(=O)c2cccc3cccc1c23
• InChI: InChI=1S/C29H32ClN3O3/c1-4-19(2)31-28(35)20(3)33(18-21-9-5-12-23(30)17-21)26(34)15-8-16-32-25-14-7-11-22-10-6-13-24(27(22)25)29(32)36/h5-7,9-14,17,19-20H,4,8,15-16,18H2,1-3H3,(H,31,35)
• InChIKey: OJQKFWRCMHJKFB-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 69.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• 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 N-[1-(butan-2-ylamino)-1-oxopropan-2-yl]-N-[(3-chlorophenyl)methyl]-4-(2-oxobenzo[cd]indol-1-yl)butanamide?

The IUPAC name of N-[1-(butan-2-ylamino)-1-oxopropan-2-yl]-N-[(3-chlorophenyl)methyl]-4-(2-oxobenzo[cd]indol-1-yl)butanamide (CID 133225821) is N-[1-(butan-2-ylamino)-1-oxopropan-2-yl]-N-[(3-chlorophenyl)methyl]-4-(2-oxobenzo[cd]indol-1-yl)butanamide.

What is the SMILES notation for N-[1-(butan-2-ylamino)-1-oxopropan-2-yl]-N-[(3-chlorophenyl)methyl]-4-(2-oxobenzo[cd]indol-1-yl)butanamide?

The canonical SMILES for N-[1-(butan-2-ylamino)-1-oxopropan-2-yl]-N-[(3-chlorophenyl)methyl]-4-(2-oxobenzo[cd]indol-1-yl)butanamide is CCC(C)NC(=O)C(C)N(Cc1cccc(Cl)c1)C(=O)CCCN1C(=O)c2cccc3cccc1c23.

What is the InChIKey of N-[1-(butan-2-ylamino)-1-oxopropan-2-yl]-N-[(3-chlorophenyl)methyl]-4-(2-oxobenzo[cd]indol-1-yl)butanamide?

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

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

N-[1-(butan-2-ylamino)-1-oxopropan-2-yl]-N-[(3-chlorophenyl)methyl]-4-(2-oxobenzo[cd]indol-1-yl)butanamide has a molecular weight of 506.05 g/mol, XLogP of 5.57, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(butan-2-ylamino)-1-oxopropan-2-yl]-N-[(3-chlorophenyl)methyl]-4-(2-oxobenzo[cd]indol-1-yl)butanamide is sourced from PubChem (CID 133225821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).