N-butan-2-yl-2-[(2-fluorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-3-phenylpropanamide

C33H32FN3O3 — CID 133234013

About N-butan-2-yl-2-[(2-fluorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-3-phenylpropanamide

N-butan-2-yl-2-[(2-fluorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-3-phenylpropanamide (PubChem CID 133234013) has the molecular formula C33H32FN3O3 and a molecular weight of 537.64 g/mol. Its IUPAC name is N-butan-2-yl-2-[(2-fluorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-3-phenylpropanamide.

Molecular Properties

• Compound Name: N-butan-2-yl-2-[(2-fluorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-3-phenylpropanamide
• PubChem CID: 133234013
• Molecular Formula: C33H32FN3O3
• Molecular Weight: 537.64 g/mol
• Exact Mass: 537.24
• IUPAC Name: N-butan-2-yl-2-[(2-fluorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-3-phenylpropanamide
• SMILES: CCC(C)NC(=O)C(Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN1C(=O)c2cccc3cccc1c23
• InChI: InChI=1S/C33H32FN3O3/c1-3-22(2)35-32(39)29(19-23-11-5-4-6-12-23)36(20-25-13-7-8-17-27(25)34)30(38)21-37-28-18-10-15-24-14-9-16-26(31(24)28)33(37)40/h4-18,22,29H,3,19-21H2,1-2H3,(H,35,39)
• InChIKey: JFJYGTYHNZXMKI-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 69.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.64
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-2-[(2-fluorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-3-phenylpropanamide?

The IUPAC name of N-butan-2-yl-2-[(2-fluorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-3-phenylpropanamide (CID 133234013) is N-butan-2-yl-2-[(2-fluorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-3-phenylpropanamide.

What is the SMILES notation for N-butan-2-yl-2-[(2-fluorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-3-phenylpropanamide?

The canonical SMILES for N-butan-2-yl-2-[(2-fluorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-3-phenylpropanamide is CCC(C)NC(=O)C(Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN1C(=O)c2cccc3cccc1c23.

What is the InChIKey of N-butan-2-yl-2-[(2-fluorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-3-phenylpropanamide?

The InChIKey is JFJYGTYHNZXMKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32FN3O3/c1-3-22(2)35-32(39)29(19-23-11-5-4-6-12-23)36(20-25-13-7-8-17-27(25)34)30(38)21-37-28-18-10-15-24-14-9-16-26(31(24)28)33(37)40/h4-18,22,29H,3,19-21H2,1-2H3,(H,35,39).

What are the key properties of N-butan-2-yl-2-[(2-fluorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-3-phenylpropanamide?

N-butan-2-yl-2-[(2-fluorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-3-phenylpropanamide has a molecular weight of 537.64 g/mol, XLogP of 5.49, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-butan-2-yl-2-[(2-fluorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 133234013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).