ethyl 7-[3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-4-(trifluoromethyl)phenyl]-1H-indole-2-carboxylate

C43H39F3N6O7S — CID 118256910

About ethyl 7-[3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-4-(trifluoromethyl)phenyl]-1H-indole-2-carboxylate

ethyl 7-[3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-4-(trifluoromethyl)phenyl]-1H-indole-2-carboxylate (PubChem CID 118256910) has the molecular formula C43H39F3N6O7S and a molecular weight of 840.88 g/mol. Its IUPAC name is ethyl 7-[3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-4-(trifluoromethyl)phenyl]-1H-indole-2-carboxylate.

Molecular Properties

• Compound Name: ethyl 7-[3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-4-(trifluoromethyl)phenyl]-1H-indole-2-carboxylate
• PubChem CID: 118256910
• Molecular Formula: C43H39F3N6O7S
• Molecular Weight: 840.88 g/mol
• Exact Mass: 840.26
• IUPAC Name: ethyl 7-[3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-4-(trifluoromethyl)phenyl]-1H-indole-2-carboxylate
• SMILES: CCOC(=O)c1cc2cccc(-c3ccc(C(F)(F)F)c(S(=O)(=O)N(Cc4ccc(OC)cc4)Cc4ccc(OC)cc4)c3-c3nnn(Cc4ccc(OC)cc4)n3)c2[nH]1
• InChI: InChI=1S/C43H39F3N6O7S/c1-5-59-42(53)37-23-30-7-6-8-35(39(30)47-37)34-21-22-36(43(44,45)46)40(38(34)41-48-50-52(49-41)26-29-13-19-33(58-4)20-14-29)60(54,55)51(24-27-9-15-31(56-2)16-10-27)25-28-11-17-32(57-3)18-12-28/h6-23,47H,5,24-26H2,1-4H3
• InChIKey: IXAFMKDRCKYFDC-UHFFFAOYSA-N
• XLogP: 8.15
• TPSA: 150.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	840.88
LogP ≤ 5	8.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of ethyl 7-[3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-4-(trifluoromethyl)phenyl]-1H-indole-2-carboxylate?

The IUPAC name of ethyl 7-[3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-4-(trifluoromethyl)phenyl]-1H-indole-2-carboxylate (CID 118256910) is ethyl 7-[3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-4-(trifluoromethyl)phenyl]-1H-indole-2-carboxylate.

What is the SMILES notation for ethyl 7-[3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-4-(trifluoromethyl)phenyl]-1H-indole-2-carboxylate?

The canonical SMILES for ethyl 7-[3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-4-(trifluoromethyl)phenyl]-1H-indole-2-carboxylate is CCOC(=O)c1cc2cccc(-c3ccc(C(F)(F)F)c(S(=O)(=O)N(Cc4ccc(OC)cc4)Cc4ccc(OC)cc4)c3-c3nnn(Cc4ccc(OC)cc4)n3)c2[nH]1.

What is the InChIKey of ethyl 7-[3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-4-(trifluoromethyl)phenyl]-1H-indole-2-carboxylate?

The InChIKey is IXAFMKDRCKYFDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H39F3N6O7S/c1-5-59-42(53)37-23-30-7-6-8-35(39(30)47-37)34-21-22-36(43(44,45)46)40(38(34)41-48-50-52(49-41)26-29-13-19-33(58-4)20-14-29)60(54,55)51(24-27-9-15-31(56-2)16-10-27)25-28-11-17-32(57-3)18-12-28/h6-23,47H,5,24-26H2,1-4H3.

What are the key properties of ethyl 7-[3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-4-(trifluoromethyl)phenyl]-1H-indole-2-carboxylate?

ethyl 7-[3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-4-(trifluoromethyl)phenyl]-1H-indole-2-carboxylate has a molecular weight of 840.88 g/mol, XLogP of 8.15, 15 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 7-[3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-4-(trifluoromethyl)phenyl]-1H-indole-2-carboxylate is sourced from PubChem (CID 118256910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).