N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-3-(4-methylphenyl)-4-oxopyridazino[4,5-b]indole-1-carboxamide

C₂₇H₂₂N₄O₄ — CID 15999118

About N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-3-(4-methylphenyl)-4-oxopyridazino[4,5-b]indole-1-carboxamide

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-3-(4-methylphenyl)-4-oxopyridazino[4,5-b]indole-1-carboxamide (PubChem CID 15999118) has the molecular formula C₂₇H₂₂N₄O₄ and a molecular weight of 466.50 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-3-(4-methylphenyl)-4-oxopyridazino[4,5-b]indole-1-carboxamide.

Molecular Properties

• Compound Name: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-3-(4-methylphenyl)-4-oxopyridazino[4,5-b]indole-1-carboxamide
• PubChem CID: 15999118
• Molecular Formula: C₂₇H₂₂N₄O₄
• Molecular Weight: 466.50 g/mol
• Exact Mass: 466.16
• IUPAC Name: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-3-(4-methylphenyl)-4-oxopyridazino[4,5-b]indole-1-carboxamide
• SMILES: Cc1ccc(-n2nc(C(=O)Nc3ccc4c(c3)OCCO4)c3c4ccccc4n(C)c3c2=O)cc1
• InChI: InChI=1S/C27H22N4O4/c1-16-7-10-18(11-8-16)31-27(33)25-23(19-5-3-4-6-20(19)30(25)2)24(29-31)26(32)28-17-9-12-21-22(15-17)35-14-13-34-21/h3-12,15H,13-14H2,1-2H3,(H,28,32)
• InChIKey: AXTCLGYMWXJMCP-UHFFFAOYSA-N
• XLogP: 4.21
• TPSA: 87.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.50
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-3-(4-methylphenyl)-4-oxopyridazino[4,5-b]indole-1-carboxamide?

The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-3-(4-methylphenyl)-4-oxopyridazino[4,5-b]indole-1-carboxamide (CID 15999118) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-3-(4-methylphenyl)-4-oxopyridazino[4,5-b]indole-1-carboxamide.

What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-3-(4-methylphenyl)-4-oxopyridazino[4,5-b]indole-1-carboxamide?

The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-3-(4-methylphenyl)-4-oxopyridazino[4,5-b]indole-1-carboxamide is Cc1ccc(-n2nc(C(=O)Nc3ccc4c(c3)OCCO4)c3c4ccccc4n(C)c3c2=O)cc1.

What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-3-(4-methylphenyl)-4-oxopyridazino[4,5-b]indole-1-carboxamide?

The InChIKey is AXTCLGYMWXJMCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N4O4/c1-16-7-10-18(11-8-16)31-27(33)25-23(19-5-3-4-6-20(19)30(25)2)24(29-31)26(32)28-17-9-12-21-22(15-17)35-14-13-34-21/h3-12,15H,13-14H2,1-2H3,(H,28,32).

What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-3-(4-methylphenyl)-4-oxopyridazino[4,5-b]indole-1-carboxamide?

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-3-(4-methylphenyl)-4-oxopyridazino[4,5-b]indole-1-carboxamide has a molecular weight of 466.50 g/mol, XLogP of 4.21, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-3-(4-methylphenyl)-4-oxopyridazino[4,5-b]indole-1-carboxamide is sourced from PubChem (CID 15999118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 15999118 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.