methyl 5-cyano-2-[3-[7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]phenyl]indole-1-carboxylate

C32H18F6N4O2 — CID 87239244

About methyl 5-cyano-2-[3-[7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]phenyl]indole-1-carboxylate

methyl 5-cyano-2-[3-[7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]phenyl]indole-1-carboxylate (PubChem CID 87239244) has the molecular formula C32H18F6N4O2 and a molecular weight of 604.51 g/mol. Its IUPAC name is methyl 5-cyano-2-[3-[7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]phenyl]indole-1-carboxylate.

Molecular Properties

• Compound Name: methyl 5-cyano-2-[3-[7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]phenyl]indole-1-carboxylate
• PubChem CID: 87239244
• Molecular Formula: C32H18F6N4O2
• Molecular Weight: 604.51 g/mol
• Exact Mass: 604.13
• IUPAC Name: methyl 5-cyano-2-[3-[7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]phenyl]indole-1-carboxylate
• SMILES: COC(=O)n1c(-c2cccc(-c3c4cccc(C(F)(F)F)c4nn3Cc3c(F)cc(F)cc3F)c2)cc2cc(C#N)ccc21
• InChI: InChI=1S/C32H18F6N4O2/c1-44-31(43)42-27-9-8-17(15-39)10-20(27)12-28(42)18-4-2-5-19(11-18)30-22-6-3-7-24(32(36,37)38)29(22)40-41(30)16-23-25(34)13-21(33)14-26(23)35/h2-14H,16H2,1H3
• InChIKey: ZWSZVDIRPOATTR-UHFFFAOYSA-N
• XLogP: 8.30
• TPSA: 72.84 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.51
LogP ≤ 5	8.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl 5-cyano-2-[3-[7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]phenyl]indole-1-carboxylate?

The IUPAC name of methyl 5-cyano-2-[3-[7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]phenyl]indole-1-carboxylate (CID 87239244) is methyl 5-cyano-2-[3-[7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]phenyl]indole-1-carboxylate.

What is the SMILES notation for methyl 5-cyano-2-[3-[7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]phenyl]indole-1-carboxylate?

The canonical SMILES for methyl 5-cyano-2-[3-[7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]phenyl]indole-1-carboxylate is COC(=O)n1c(-c2cccc(-c3c4cccc(C(F)(F)F)c4nn3Cc3c(F)cc(F)cc3F)c2)cc2cc(C#N)ccc21.

What is the InChIKey of methyl 5-cyano-2-[3-[7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]phenyl]indole-1-carboxylate?

The InChIKey is ZWSZVDIRPOATTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H18F6N4O2/c1-44-31(43)42-27-9-8-17(15-39)10-20(27)12-28(42)18-4-2-5-19(11-18)30-22-6-3-7-24(32(36,37)38)29(22)40-41(30)16-23-25(34)13-21(33)14-26(23)35/h2-14H,16H2,1H3.

What are the key properties of methyl 5-cyano-2-[3-[7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]phenyl]indole-1-carboxylate?

methyl 5-cyano-2-[3-[7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]phenyl]indole-1-carboxylate has a molecular weight of 604.51 g/mol, XLogP of 8.30, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-cyano-2-[3-[7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]phenyl]indole-1-carboxylate is sourced from PubChem (CID 87239244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).