N-tert-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-3-phenylpropanamide

C33H31Cl2N3O3 — CID 133193704

About N-tert-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-3-phenylpropanamide

N-tert-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-3-phenylpropanamide (PubChem CID 133193704) has the molecular formula C33H31Cl2N3O3 and a molecular weight of 588.54 g/mol. Its IUPAC name is N-tert-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-3-phenylpropanamide.

Molecular Properties

• Compound Name: N-tert-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-3-phenylpropanamide
• PubChem CID: 133193704
• Molecular Formula: C33H31Cl2N3O3
• Molecular Weight: 588.54 g/mol
• Exact Mass: 587.17
• IUPAC Name: N-tert-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-3-phenylpropanamide
• SMILES: CC(C)(C)NC(=O)C(Cc1ccccc1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN1C(=O)c2cccc3cccc1c23
• InChI: InChI=1S/C33H31Cl2N3O3/c1-33(2,3)36-31(40)28(18-21-9-5-4-6-10-21)37(19-22-15-16-25(34)26(35)17-22)29(39)20-38-27-14-8-12-23-11-7-13-24(30(23)27)32(38)41/h4-17,28H,18-20H2,1-3H3,(H,36,40)
• InChIKey: NWCVKBWMSHPHRL-UHFFFAOYSA-N
• XLogP: 6.66
• TPSA: 69.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.54
LogP ≤ 5	6.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-3-phenylpropanamide?

The IUPAC name of N-tert-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-3-phenylpropanamide (CID 133193704) is N-tert-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-3-phenylpropanamide.

What is the SMILES notation for N-tert-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-3-phenylpropanamide?

The canonical SMILES for N-tert-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-3-phenylpropanamide is CC(C)(C)NC(=O)C(Cc1ccccc1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN1C(=O)c2cccc3cccc1c23.

What is the InChIKey of N-tert-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-3-phenylpropanamide?

The InChIKey is NWCVKBWMSHPHRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31Cl2N3O3/c1-33(2,3)36-31(40)28(18-21-9-5-4-6-10-21)37(19-22-15-16-25(34)26(35)17-22)29(39)20-38-27-14-8-12-23-11-7-13-24(30(23)27)32(38)41/h4-17,28H,18-20H2,1-3H3,(H,36,40).

What are the key properties of N-tert-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-3-phenylpropanamide?

N-tert-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-3-phenylpropanamide has a molecular weight of 588.54 g/mol, XLogP of 6.66, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-tert-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 133193704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).