N-[(4-bromophenyl)methyl]-N-[(2R)-1-(methylamino)-1-oxopropan-2-yl]-4-(2-oxobenzo[cd]indol-1-yl)butanamide

C26H26BrN3O3 — CID 100653592

About N-[(4-bromophenyl)methyl]-N-[(2R)-1-(methylamino)-1-oxopropan-2-yl]-4-(2-oxobenzo[cd]indol-1-yl)butanamide

N-[(4-bromophenyl)methyl]-N-[(2R)-1-(methylamino)-1-oxopropan-2-yl]-4-(2-oxobenzo[cd]indol-1-yl)butanamide (PubChem CID 100653592) has the molecular formula C26H26BrN3O3 and a molecular weight of 508.42 g/mol. Its IUPAC name is N-[(4-bromophenyl)methyl]-N-[(2R)-1-(methylamino)-1-oxopropan-2-yl]-4-(2-oxobenzo[cd]indol-1-yl)butanamide.

Molecular Properties

• Compound Name: N-[(4-bromophenyl)methyl]-N-[(2R)-1-(methylamino)-1-oxopropan-2-yl]-4-(2-oxobenzo[cd]indol-1-yl)butanamide
• PubChem CID: 100653592
• Molecular Formula: C26H26BrN3O3
• Molecular Weight: 508.42 g/mol
• Exact Mass: 507.12
• IUPAC Name: N-[(4-bromophenyl)methyl]-N-[(2R)-1-(methylamino)-1-oxopropan-2-yl]-4-(2-oxobenzo[cd]indol-1-yl)butanamide
• SMILES: CNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CCCN1C(=O)c2cccc3cccc1c23
• InChI: InChI=1S/C26H26BrN3O3/c1-17(25(32)28-2)30(16-18-11-13-20(27)14-12-18)23(31)10-5-15-29-22-9-4-7-19-6-3-8-21(24(19)22)26(29)33/h3-4,6-9,11-14,17H,5,10,15-16H2,1-2H3,(H,28,32)/t17-/m1/s1
• InChIKey: WGGSVTUUVVFFSB-QGZVFWFLSA-N
• XLogP: 4.51
• TPSA: 69.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.42
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromophenyl)methyl]-N-[(2R)-1-(methylamino)-1-oxopropan-2-yl]-4-(2-oxobenzo[cd]indol-1-yl)butanamide?

The IUPAC name of N-[(4-bromophenyl)methyl]-N-[(2R)-1-(methylamino)-1-oxopropan-2-yl]-4-(2-oxobenzo[cd]indol-1-yl)butanamide (CID 100653592) is N-[(4-bromophenyl)methyl]-N-[(2R)-1-(methylamino)-1-oxopropan-2-yl]-4-(2-oxobenzo[cd]indol-1-yl)butanamide.

What is the SMILES notation for N-[(4-bromophenyl)methyl]-N-[(2R)-1-(methylamino)-1-oxopropan-2-yl]-4-(2-oxobenzo[cd]indol-1-yl)butanamide?

The canonical SMILES for N-[(4-bromophenyl)methyl]-N-[(2R)-1-(methylamino)-1-oxopropan-2-yl]-4-(2-oxobenzo[cd]indol-1-yl)butanamide is CNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CCCN1C(=O)c2cccc3cccc1c23.

What is the InChIKey of N-[(4-bromophenyl)methyl]-N-[(2R)-1-(methylamino)-1-oxopropan-2-yl]-4-(2-oxobenzo[cd]indol-1-yl)butanamide?

The InChIKey is WGGSVTUUVVFFSB-QGZVFWFLSA-N. The full InChI is InChI=1S/C26H26BrN3O3/c1-17(25(32)28-2)30(16-18-11-13-20(27)14-12-18)23(31)10-5-15-29-22-9-4-7-19-6-3-8-21(24(19)22)26(29)33/h3-4,6-9,11-14,17H,5,10,15-16H2,1-2H3,(H,28,32)/t17-/m1/s1.

What are the key properties of N-[(4-bromophenyl)methyl]-N-[(2R)-1-(methylamino)-1-oxopropan-2-yl]-4-(2-oxobenzo[cd]indol-1-yl)butanamide?

N-[(4-bromophenyl)methyl]-N-[(2R)-1-(methylamino)-1-oxopropan-2-yl]-4-(2-oxobenzo[cd]indol-1-yl)butanamide has a molecular weight of 508.42 g/mol, XLogP of 4.51, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-bromophenyl)methyl]-N-[(2R)-1-(methylamino)-1-oxopropan-2-yl]-4-(2-oxobenzo[cd]indol-1-yl)butanamide is sourced from PubChem (CID 100653592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).