2-[5-[(4-chlorophenyl)methyl]-4-oxopyridazino[4,5-b]indol-3-yl]-N-(4-phenylbutan-2-yl)acetamide

C29H27ClN4O2 — CID 20892242

About 2-[5-[(4-chlorophenyl)methyl]-4-oxopyridazino[4,5-b]indol-3-yl]-N-(4-phenylbutan-2-yl)acetamide

2-[5-[(4-chlorophenyl)methyl]-4-oxopyridazino[4,5-b]indol-3-yl]-N-(4-phenylbutan-2-yl)acetamide (PubChem CID 20892242) has the molecular formula C29H27ClN4O2 and a molecular weight of 499.01 g/mol. Its IUPAC name is 2-[5-[(4-chlorophenyl)methyl]-4-oxopyridazino[4,5-b]indol-3-yl]-N-(4-phenylbutan-2-yl)acetamide.

Molecular Properties

• Compound Name: 2-[5-[(4-chlorophenyl)methyl]-4-oxopyridazino[4,5-b]indol-3-yl]-N-(4-phenylbutan-2-yl)acetamide
• PubChem CID: 20892242
• Molecular Formula: C29H27ClN4O2
• Molecular Weight: 499.01 g/mol
• Exact Mass: 498.18
• IUPAC Name: 2-[5-[(4-chlorophenyl)methyl]-4-oxopyridazino[4,5-b]indol-3-yl]-N-(4-phenylbutan-2-yl)acetamide
• SMILES: CC(CCc1ccccc1)NC(=O)Cn1ncc2c3ccccc3n(Cc3ccc(Cl)cc3)c2c1=O
• InChI: InChI=1S/C29H27ClN4O2/c1-20(11-12-21-7-3-2-4-8-21)32-27(35)19-34-29(36)28-25(17-31-34)24-9-5-6-10-26(24)33(28)18-22-13-15-23(30)16-14-22/h2-10,13-17,20H,11-12,18-19H2,1H3,(H,32,35)
• InChIKey: LAKSCFZOJNHPCM-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 68.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.01
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(4-chlorophenyl)methyl]-4-oxopyridazino[4,5-b]indol-3-yl]-N-(4-phenylbutan-2-yl)acetamide?

The IUPAC name of 2-[5-[(4-chlorophenyl)methyl]-4-oxopyridazino[4,5-b]indol-3-yl]-N-(4-phenylbutan-2-yl)acetamide (CID 20892242) is 2-[5-[(4-chlorophenyl)methyl]-4-oxopyridazino[4,5-b]indol-3-yl]-N-(4-phenylbutan-2-yl)acetamide.

What is the SMILES notation for 2-[5-[(4-chlorophenyl)methyl]-4-oxopyridazino[4,5-b]indol-3-yl]-N-(4-phenylbutan-2-yl)acetamide?

The canonical SMILES for 2-[5-[(4-chlorophenyl)methyl]-4-oxopyridazino[4,5-b]indol-3-yl]-N-(4-phenylbutan-2-yl)acetamide is CC(CCc1ccccc1)NC(=O)Cn1ncc2c3ccccc3n(Cc3ccc(Cl)cc3)c2c1=O.

What is the InChIKey of 2-[5-[(4-chlorophenyl)methyl]-4-oxopyridazino[4,5-b]indol-3-yl]-N-(4-phenylbutan-2-yl)acetamide?

The InChIKey is LAKSCFZOJNHPCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClN4O2/c1-20(11-12-21-7-3-2-4-8-21)32-27(35)19-34-29(36)28-25(17-31-34)24-9-5-6-10-26(24)33(28)18-22-13-15-23(30)16-14-22/h2-10,13-17,20H,11-12,18-19H2,1H3,(H,32,35).

What are the key properties of 2-[5-[(4-chlorophenyl)methyl]-4-oxopyridazino[4,5-b]indol-3-yl]-N-(4-phenylbutan-2-yl)acetamide?

2-[5-[(4-chlorophenyl)methyl]-4-oxopyridazino[4,5-b]indol-3-yl]-N-(4-phenylbutan-2-yl)acetamide has a molecular weight of 499.01 g/mol, XLogP of 5.19, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[(4-chlorophenyl)methyl]-4-oxopyridazino[4,5-b]indol-3-yl]-N-(4-phenylbutan-2-yl)acetamide is sourced from PubChem (CID 20892242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).