N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-3-phenylpropanamide

C35H33Cl2N3O3 — CID 133212458

About N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-3-phenylpropanamide

N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-3-phenylpropanamide (PubChem CID 133212458) has the molecular formula C35H33Cl2N3O3 and a molecular weight of 614.57 g/mol. Its IUPAC name is N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-3-phenylpropanamide.

Molecular Properties

• Compound Name: N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-3-phenylpropanamide
• PubChem CID: 133212458
• Molecular Formula: C35H33Cl2N3O3
• Molecular Weight: 614.57 g/mol
• Exact Mass: 613.19
• IUPAC Name: N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-3-phenylpropanamide
• SMILES: O=C(NC1CCCCC1)C(Cc1ccccc1)N(Cc1c(Cl)cccc1Cl)C(=O)CN1C(=O)c2cccc3cccc1c23
• InChI: InChI=1S/C35H33Cl2N3O3/c36-28-17-9-18-29(37)27(28)21-39(31(20-23-10-3-1-4-11-23)34(42)38-25-14-5-2-6-15-25)32(41)22-40-30-19-8-13-24-12-7-16-26(33(24)30)35(40)43/h1,3-4,7-13,16-19,25,31H,2,5-6,14-15,20-22H2,(H,38,42)
• InChIKey: AVSRAMSZTOJFBY-UHFFFAOYSA-N
• XLogP: 7.20
• TPSA: 69.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.57
LogP ≤ 5	7.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-3-phenylpropanamide?

The IUPAC name of N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-3-phenylpropanamide (CID 133212458) is N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-3-phenylpropanamide.

What is the SMILES notation for N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-3-phenylpropanamide?

The canonical SMILES for N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-3-phenylpropanamide is O=C(NC1CCCCC1)C(Cc1ccccc1)N(Cc1c(Cl)cccc1Cl)C(=O)CN1C(=O)c2cccc3cccc1c23.

What is the InChIKey of N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-3-phenylpropanamide?

The InChIKey is AVSRAMSZTOJFBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33Cl2N3O3/c36-28-17-9-18-29(37)27(28)21-39(31(20-23-10-3-1-4-11-23)34(42)38-25-14-5-2-6-15-25)32(41)22-40-30-19-8-13-24-12-7-16-26(33(24)30)35(40)43/h1,3-4,7-13,16-19,25,31H,2,5-6,14-15,20-22H2,(H,38,42).

What are the key properties of N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-3-phenylpropanamide?

N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-3-phenylpropanamide has a molecular weight of 614.57 g/mol, XLogP of 7.20, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 133212458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).