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

C34H35N3O3 — CID 133227578

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

N-butan-2-yl-2-[(3-methylphenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-3-phenylpropanamide (PubChem CID 133227578) has the molecular formula C34H35N3O3 and a molecular weight of 533.67 g/mol. Its IUPAC name is N-butan-2-yl-2-[(3-methylphenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-3-phenylpropanamide.

Molecular Properties

• Compound Name: N-butan-2-yl-2-[(3-methylphenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-3-phenylpropanamide
• PubChem CID: 133227578
• Molecular Formula: C34H35N3O3
• Molecular Weight: 533.67 g/mol
• Exact Mass: 533.27
• IUPAC Name: N-butan-2-yl-2-[(3-methylphenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-3-phenylpropanamide
• SMILES: CCC(C)NC(=O)C(Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CN1C(=O)c2cccc3cccc1c23
• InChI: InChI=1S/C34H35N3O3/c1-4-24(3)35-33(39)30(20-25-12-6-5-7-13-25)36(21-26-14-8-11-23(2)19-26)31(38)22-37-29-18-10-16-27-15-9-17-28(32(27)29)34(37)40/h5-19,24,30H,4,20-22H2,1-3H3,(H,35,39)
• InChIKey: FBEIWGGITPJXJY-UHFFFAOYSA-N
• XLogP: 5.66
• 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	533.67
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of N-butan-2-yl-2-[(3-methylphenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-3-phenylpropanamide (CID 133227578) is N-butan-2-yl-2-[(3-methylphenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-3-phenylpropanamide.

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

The canonical SMILES for N-butan-2-yl-2-[(3-methylphenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-3-phenylpropanamide is CCC(C)NC(=O)C(Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CN1C(=O)c2cccc3cccc1c23.

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

The InChIKey is FBEIWGGITPJXJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35N3O3/c1-4-24(3)35-33(39)30(20-25-12-6-5-7-13-25)36(21-26-14-8-11-23(2)19-26)31(38)22-37-29-18-10-16-27-15-9-17-28(32(27)29)34(37)40/h5-19,24,30H,4,20-22H2,1-3H3,(H,35,39).

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

N-butan-2-yl-2-[(3-methylphenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-3-phenylpropanamide has a molecular weight of 533.67 g/mol, XLogP of 5.66, 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-[(3-methylphenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 133227578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).