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

C27H28BrN3O3 — CID 100568919

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

(2R)-2-[(3-bromophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-butylpropanamide (PubChem CID 100568919) has the molecular formula C27H28BrN3O3 and a molecular weight of 522.44 g/mol. Its IUPAC name is (2R)-2-[(3-bromophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-butylpropanamide.

Molecular Properties

• Compound Name: (2R)-2-[(3-bromophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-butylpropanamide
• PubChem CID: 100568919
• Molecular Formula: C27H28BrN3O3
• Molecular Weight: 522.44 g/mol
• Exact Mass: 521.13
• IUPAC Name: (2R)-2-[(3-bromophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-butylpropanamide
• SMILES: CCCCNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CN1C(=O)c2cccc3cccc1c23
• InChI: InChI=1S/C27H28BrN3O3/c1-3-4-14-29-26(33)18(2)30(16-19-8-5-11-21(28)15-19)24(32)17-31-23-13-7-10-20-9-6-12-22(25(20)23)27(31)34/h5-13,15,18H,3-4,14,16-17H2,1-2H3,(H,29,33)/t18-/m1/s1
• InChIKey: BPZMEKZQCBVSBK-GOSISDBHSA-N
• XLogP: 4.90
• TPSA: 69.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.44
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (2R)-2-[(3-bromophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-butylpropanamide (CID 100568919) is (2R)-2-[(3-bromophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-butylpropanamide.

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

The canonical SMILES for (2R)-2-[(3-bromophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-butylpropanamide is CCCCNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CN1C(=O)c2cccc3cccc1c23.

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

The InChIKey is BPZMEKZQCBVSBK-GOSISDBHSA-N. The full InChI is InChI=1S/C27H28BrN3O3/c1-3-4-14-29-26(33)18(2)30(16-19-8-5-11-21(28)15-19)24(32)17-31-23-13-7-10-20-9-6-12-22(25(20)23)27(31)34/h5-13,15,18H,3-4,14,16-17H2,1-2H3,(H,29,33)/t18-/m1/s1.

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

(2R)-2-[(3-bromophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-butylpropanamide has a molecular weight of 522.44 g/mol, XLogP of 4.90, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(3-bromophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-butylpropanamide is sourced from PubChem (CID 100568919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).