6-chloro-N-[3-methyl-1-(4-methylsulfanylphenyl)-4,5-dihydrobenzo[g]indazol-8-yl]-1,3-benzodioxole-5-carboxamide;ethane;formamide

C30H31ClN4O4S — CID 142223291

About 6-chloro-N-[3-methyl-1-(4-methylsulfanylphenyl)-4,5-dihydrobenzo[g]indazol-8-yl]-1,3-benzodioxole-5-carboxamide;ethane;formamide

6-chloro-N-[3-methyl-1-(4-methylsulfanylphenyl)-4,5-dihydrobenzo[g]indazol-8-yl]-1,3-benzodioxole-5-carboxamide;ethane;formamide (PubChem CID 142223291) has the molecular formula C30H31ClN4O4S and a molecular weight of 579.12 g/mol. Its IUPAC name is 6-chloro-N-[3-methyl-1-(4-methylsulfanylphenyl)-4,5-dihydrobenzo[g]indazol-8-yl]-1,3-benzodioxole-5-carboxamide;ethane;formamide.

Molecular Properties

• Compound Name: 6-chloro-N-[3-methyl-1-(4-methylsulfanylphenyl)-4,5-dihydrobenzo[g]indazol-8-yl]-1,3-benzodioxole-5-carboxamide;ethane;formamide
• PubChem CID: 142223291
• Molecular Formula: C30H31ClN4O4S
• Molecular Weight: 579.12 g/mol
• Exact Mass: 578.18
• IUPAC Name: 6-chloro-N-[3-methyl-1-(4-methylsulfanylphenyl)-4,5-dihydrobenzo[g]indazol-8-yl]-1,3-benzodioxole-5-carboxamide;ethane;formamide
• SMILES: CC.CSc1ccc(-n2nc(C)c3c2-c2cc(NC(=O)c4cc5c(cc4Cl)OCO5)ccc2CC3)cc1.NC=O
• InChI: InChI=1S/C27H22ClN3O3S.C2H6.CH3NO/c1-15-20-10-4-16-3-5-17(29-27(32)22-12-24-25(13-23(22)28)34-14-33-24)11-21(16)26(20)31(30-15)18-6-8-19(35-2)9-7-18;1-2;2-1-3/h3,5-9,11-13H,4,10,14H2,1-2H3,(H,29,32);1-2H3;1H,(H2,2,3)
• InChIKey: AGCYUJWOAQLVSG-UHFFFAOYSA-N
• XLogP: 6.43
• TPSA: 108.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.12
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[3-methyl-1-(4-methylsulfanylphenyl)-4,5-dihydrobenzo[g]indazol-8-yl]-1,3-benzodioxole-5-carboxamide;ethane;formamide?

The IUPAC name of 6-chloro-N-[3-methyl-1-(4-methylsulfanylphenyl)-4,5-dihydrobenzo[g]indazol-8-yl]-1,3-benzodioxole-5-carboxamide;ethane;formamide (CID 142223291) is 6-chloro-N-[3-methyl-1-(4-methylsulfanylphenyl)-4,5-dihydrobenzo[g]indazol-8-yl]-1,3-benzodioxole-5-carboxamide;ethane;formamide.

What is the SMILES notation for 6-chloro-N-[3-methyl-1-(4-methylsulfanylphenyl)-4,5-dihydrobenzo[g]indazol-8-yl]-1,3-benzodioxole-5-carboxamide;ethane;formamide?

The canonical SMILES for 6-chloro-N-[3-methyl-1-(4-methylsulfanylphenyl)-4,5-dihydrobenzo[g]indazol-8-yl]-1,3-benzodioxole-5-carboxamide;ethane;formamide is CC.CSc1ccc(-n2nc(C)c3c2-c2cc(NC(=O)c4cc5c(cc4Cl)OCO5)ccc2CC3)cc1.NC=O.

What is the InChIKey of 6-chloro-N-[3-methyl-1-(4-methylsulfanylphenyl)-4,5-dihydrobenzo[g]indazol-8-yl]-1,3-benzodioxole-5-carboxamide;ethane;formamide?

The InChIKey is AGCYUJWOAQLVSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22ClN3O3S.C2H6.CH3NO/c1-15-20-10-4-16-3-5-17(29-27(32)22-12-24-25(13-23(22)28)34-14-33-24)11-21(16)26(20)31(30-15)18-6-8-19(35-2)9-7-18;1-2;2-1-3/h3,5-9,11-13H,4,10,14H2,1-2H3,(H,29,32);1-2H3;1H,(H2,2,3).

What are the key properties of 6-chloro-N-[3-methyl-1-(4-methylsulfanylphenyl)-4,5-dihydrobenzo[g]indazol-8-yl]-1,3-benzodioxole-5-carboxamide;ethane;formamide?

6-chloro-N-[3-methyl-1-(4-methylsulfanylphenyl)-4,5-dihydrobenzo[g]indazol-8-yl]-1,3-benzodioxole-5-carboxamide;ethane;formamide has a molecular weight of 579.12 g/mol, XLogP of 6.43, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-N-[3-methyl-1-(4-methylsulfanylphenyl)-4,5-dihydrobenzo[g]indazol-8-yl]-1,3-benzodioxole-5-carboxamide;ethane;formamide is sourced from PubChem (CID 142223291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).