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

C34H34BrN3O3 — CID 100522215

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

N-[(3-bromophenyl)methyl]-4-(2-oxobenzo[cd]indol-1-yl)-N-[(2S)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide (PubChem CID 100522215) has the molecular formula C34H34BrN3O3 and a molecular weight of 612.57 g/mol. Its IUPAC name is N-[(3-bromophenyl)methyl]-4-(2-oxobenzo[cd]indol-1-yl)-N-[(2S)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide.

Molecular Properties

• Compound Name: N-[(3-bromophenyl)methyl]-4-(2-oxobenzo[cd]indol-1-yl)-N-[(2S)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide
• PubChem CID: 100522215
• Molecular Formula: C34H34BrN3O3
• Molecular Weight: 612.57 g/mol
• Exact Mass: 611.18
• IUPAC Name: N-[(3-bromophenyl)methyl]-4-(2-oxobenzo[cd]indol-1-yl)-N-[(2S)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide
• SMILES: CC(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)CCCN1C(=O)c2cccc3cccc1c23
• InChI: InChI=1S/C34H34BrN3O3/c1-23(2)36-33(40)30(21-24-10-4-3-5-11-24)38(22-25-12-6-15-27(35)20-25)31(39)18-9-19-37-29-17-8-14-26-13-7-16-28(32(26)29)34(37)41/h3-8,10-17,20,23,30H,9,18-19,21-22H2,1-2H3,(H,36,40)/t30-/m0/s1
• InChIKey: SHCVWRUMGJDSLD-PMERELPUSA-N
• XLogP: 6.51
• TPSA: 69.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.57
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of N-[(3-bromophenyl)methyl]-4-(2-oxobenzo[cd]indol-1-yl)-N-[(2S)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide (CID 100522215) is N-[(3-bromophenyl)methyl]-4-(2-oxobenzo[cd]indol-1-yl)-N-[(2S)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide.

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

The canonical SMILES for N-[(3-bromophenyl)methyl]-4-(2-oxobenzo[cd]indol-1-yl)-N-[(2S)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide is CC(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)CCCN1C(=O)c2cccc3cccc1c23.

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

The InChIKey is SHCVWRUMGJDSLD-PMERELPUSA-N. The full InChI is InChI=1S/C34H34BrN3O3/c1-23(2)36-33(40)30(21-24-10-4-3-5-11-24)38(22-25-12-6-15-27(35)20-25)31(39)18-9-19-37-29-17-8-14-26-13-7-16-28(32(26)29)34(37)41/h3-8,10-17,20,23,30H,9,18-19,21-22H2,1-2H3,(H,36,40)/t30-/m0/s1.

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

N-[(3-bromophenyl)methyl]-4-(2-oxobenzo[cd]indol-1-yl)-N-[(2S)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide has a molecular weight of 612.57 g/mol, XLogP of 6.51, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3-bromophenyl)methyl]-4-(2-oxobenzo[cd]indol-1-yl)-N-[(2S)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide is sourced from PubChem (CID 100522215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).