1-(2-hydroxy-2-methylpropyl)-N-[3-methyl-4-(4-oxo-3H-phthalazin-1-yl)phenyl]indole-3-carboxamide

C28H26N4O3 — CID 118556633

About 1-(2-hydroxy-2-methylpropyl)-N-[3-methyl-4-(4-oxo-3H-phthalazin-1-yl)phenyl]indole-3-carboxamide

1-(2-hydroxy-2-methylpropyl)-N-[3-methyl-4-(4-oxo-3H-phthalazin-1-yl)phenyl]indole-3-carboxamide (PubChem CID 118556633) has the molecular formula C28H26N4O3 and a molecular weight of 466.54 g/mol. Its IUPAC name is 1-(2-hydroxy-2-methylpropyl)-N-[3-methyl-4-(4-oxo-3H-phthalazin-1-yl)phenyl]indole-3-carboxamide.

Molecular Properties

• Compound Name: 1-(2-hydroxy-2-methylpropyl)-N-[3-methyl-4-(4-oxo-3H-phthalazin-1-yl)phenyl]indole-3-carboxamide
• PubChem CID: 118556633
• Molecular Formula: C28H26N4O3
• Molecular Weight: 466.54 g/mol
• Exact Mass: 466.20
• IUPAC Name: 1-(2-hydroxy-2-methylpropyl)-N-[3-methyl-4-(4-oxo-3H-phthalazin-1-yl)phenyl]indole-3-carboxamide
• SMILES: Cc1cc(NC(=O)c2cn(CC(C)(C)O)c3ccccc23)ccc1-c1n[nH]c(=O)c2ccccc12
• InChI: InChI=1S/C28H26N4O3/c1-17-14-18(12-13-19(17)25-21-9-4-5-10-22(21)27(34)31-30-25)29-26(33)23-15-32(16-28(2,3)35)24-11-7-6-8-20(23)24/h4-15,35H,16H2,1-3H3,(H,29,33)(H,31,34)
• InChIKey: OWCHJLJHAIDCIO-UHFFFAOYSA-N
• XLogP: 4.88
• TPSA: 100.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.54
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxy-2-methylpropyl)-N-[3-methyl-4-(4-oxo-3H-phthalazin-1-yl)phenyl]indole-3-carboxamide?

The IUPAC name of 1-(2-hydroxy-2-methylpropyl)-N-[3-methyl-4-(4-oxo-3H-phthalazin-1-yl)phenyl]indole-3-carboxamide (CID 118556633) is 1-(2-hydroxy-2-methylpropyl)-N-[3-methyl-4-(4-oxo-3H-phthalazin-1-yl)phenyl]indole-3-carboxamide.

What is the SMILES notation for 1-(2-hydroxy-2-methylpropyl)-N-[3-methyl-4-(4-oxo-3H-phthalazin-1-yl)phenyl]indole-3-carboxamide?

The canonical SMILES for 1-(2-hydroxy-2-methylpropyl)-N-[3-methyl-4-(4-oxo-3H-phthalazin-1-yl)phenyl]indole-3-carboxamide is Cc1cc(NC(=O)c2cn(CC(C)(C)O)c3ccccc23)ccc1-c1n[nH]c(=O)c2ccccc12.

What is the InChIKey of 1-(2-hydroxy-2-methylpropyl)-N-[3-methyl-4-(4-oxo-3H-phthalazin-1-yl)phenyl]indole-3-carboxamide?

The InChIKey is OWCHJLJHAIDCIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N4O3/c1-17-14-18(12-13-19(17)25-21-9-4-5-10-22(21)27(34)31-30-25)29-26(33)23-15-32(16-28(2,3)35)24-11-7-6-8-20(23)24/h4-15,35H,16H2,1-3H3,(H,29,33)(H,31,34).

What are the key properties of 1-(2-hydroxy-2-methylpropyl)-N-[3-methyl-4-(4-oxo-3H-phthalazin-1-yl)phenyl]indole-3-carboxamide?

1-(2-hydroxy-2-methylpropyl)-N-[3-methyl-4-(4-oxo-3H-phthalazin-1-yl)phenyl]indole-3-carboxamide has a molecular weight of 466.54 g/mol, XLogP of 4.88, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-hydroxy-2-methylpropyl)-N-[3-methyl-4-(4-oxo-3H-phthalazin-1-yl)phenyl]indole-3-carboxamide is sourced from PubChem (CID 118556633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).