2-[(3-bromophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-propan-2-ylpropanamide

C26H26BrN3O3 — CID 133194646

About 2-[(3-bromophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-propan-2-ylpropanamide

2-[(3-bromophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-propan-2-ylpropanamide (PubChem CID 133194646) has the molecular formula C26H26BrN3O3 and a molecular weight of 508.42 g/mol. Its IUPAC name is 2-[(3-bromophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-propan-2-ylpropanamide.

Molecular Properties

• Compound Name: 2-[(3-bromophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-propan-2-ylpropanamide
• PubChem CID: 133194646
• Molecular Formula: C26H26BrN3O3
• Molecular Weight: 508.42 g/mol
• Exact Mass: 507.12
• IUPAC Name: 2-[(3-bromophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-propan-2-ylpropanamide
• SMILES: CC(C)NC(=O)C(C)N(Cc1cccc(Br)c1)C(=O)CN1C(=O)c2cccc3cccc1c23
• InChI: InChI=1S/C26H26BrN3O3/c1-16(2)28-25(32)17(3)29(14-18-7-4-10-20(27)13-18)23(31)15-30-22-12-6-9-19-8-5-11-21(24(19)22)26(30)33/h4-13,16-17H,14-15H2,1-3H3,(H,28,32)
• InChIKey: KASYIAJXZVZFSU-UHFFFAOYSA-N
• XLogP: 4.50
• TPSA: 69.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.42
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-propan-2-ylpropanamide?

The IUPAC name of 2-[(3-bromophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-propan-2-ylpropanamide (CID 133194646) is 2-[(3-bromophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-propan-2-ylpropanamide.

What is the SMILES notation for 2-[(3-bromophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-propan-2-ylpropanamide?

The canonical SMILES for 2-[(3-bromophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-propan-2-ylpropanamide is CC(C)NC(=O)C(C)N(Cc1cccc(Br)c1)C(=O)CN1C(=O)c2cccc3cccc1c23.

What is the InChIKey of 2-[(3-bromophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-propan-2-ylpropanamide?

The InChIKey is KASYIAJXZVZFSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26BrN3O3/c1-16(2)28-25(32)17(3)29(14-18-7-4-10-20(27)13-18)23(31)15-30-22-12-6-9-19-8-5-11-21(24(19)22)26(30)33/h4-13,16-17H,14-15H2,1-3H3,(H,28,32).

What are the key properties of 2-[(3-bromophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-propan-2-ylpropanamide?

2-[(3-bromophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-propan-2-ylpropanamide has a molecular weight of 508.42 g/mol, XLogP of 4.50, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3-bromophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-propan-2-ylpropanamide is sourced from PubChem (CID 133194646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).