N-[(3-methoxyphenyl)methyl]-4-(2-oxobenzo[cd]indol-1-yl)-N-[(2R)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide

C35H37N3O4 — CID 100549954

About N-[(3-methoxyphenyl)methyl]-4-(2-oxobenzo[cd]indol-1-yl)-N-[(2R)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide

N-[(3-methoxyphenyl)methyl]-4-(2-oxobenzo[cd]indol-1-yl)-N-[(2R)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide (PubChem CID 100549954) has the molecular formula C35H37N3O4 and a molecular weight of 563.70 g/mol. Its IUPAC name is N-[(3-methoxyphenyl)methyl]-4-(2-oxobenzo[cd]indol-1-yl)-N-[(2R)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide.

Molecular Properties

• Compound Name: N-[(3-methoxyphenyl)methyl]-4-(2-oxobenzo[cd]indol-1-yl)-N-[(2R)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide
• PubChem CID: 100549954
• Molecular Formula: C35H37N3O4
• Molecular Weight: 563.70 g/mol
• Exact Mass: 563.28
• IUPAC Name: N-[(3-methoxyphenyl)methyl]-4-(2-oxobenzo[cd]indol-1-yl)-N-[(2R)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide
• SMILES: COc1cccc(CN(C(=O)CCCN2C(=O)c3cccc4cccc2c34)[C@H](Cc2ccccc2)C(=O)NC(C)C)c1
• InChI: InChI=1S/C35H37N3O4/c1-24(2)36-34(40)31(22-25-11-5-4-6-12-25)38(23-26-13-7-16-28(21-26)42-3)32(39)19-10-20-37-30-18-9-15-27-14-8-17-29(33(27)30)35(37)41/h4-9,11-18,21,24,31H,10,19-20,22-23H2,1-3H3,(H,36,40)/t31-/m1/s1
• InChIKey: ILLGMPVULXMUPE-WJOKGBTCSA-N
• XLogP: 5.75
• TPSA: 78.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.70
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(3-methoxyphenyl)methyl]-4-(2-oxobenzo[cd]indol-1-yl)-N-[(2R)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide?

The IUPAC name of N-[(3-methoxyphenyl)methyl]-4-(2-oxobenzo[cd]indol-1-yl)-N-[(2R)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide (CID 100549954) is N-[(3-methoxyphenyl)methyl]-4-(2-oxobenzo[cd]indol-1-yl)-N-[(2R)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide.

What is the SMILES notation for N-[(3-methoxyphenyl)methyl]-4-(2-oxobenzo[cd]indol-1-yl)-N-[(2R)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide?

The canonical SMILES for N-[(3-methoxyphenyl)methyl]-4-(2-oxobenzo[cd]indol-1-yl)-N-[(2R)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide is COc1cccc(CN(C(=O)CCCN2C(=O)c3cccc4cccc2c34)[C@H](Cc2ccccc2)C(=O)NC(C)C)c1.

What is the InChIKey of N-[(3-methoxyphenyl)methyl]-4-(2-oxobenzo[cd]indol-1-yl)-N-[(2R)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide?

The InChIKey is ILLGMPVULXMUPE-WJOKGBTCSA-N. The full InChI is InChI=1S/C35H37N3O4/c1-24(2)36-34(40)31(22-25-11-5-4-6-12-25)38(23-26-13-7-16-28(21-26)42-3)32(39)19-10-20-37-30-18-9-15-27-14-8-17-29(33(27)30)35(37)41/h4-9,11-18,21,24,31H,10,19-20,22-23H2,1-3H3,(H,36,40)/t31-/m1/s1.

What are the key properties of N-[(3-methoxyphenyl)methyl]-4-(2-oxobenzo[cd]indol-1-yl)-N-[(2R)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide?

N-[(3-methoxyphenyl)methyl]-4-(2-oxobenzo[cd]indol-1-yl)-N-[(2R)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide has a molecular weight of 563.70 g/mol, XLogP of 5.75, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3-methoxyphenyl)methyl]-4-(2-oxobenzo[cd]indol-1-yl)-N-[(2R)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide is sourced from PubChem (CID 100549954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).