4-[[1-benzhydryl-5-[[4-(trifluoromethoxy)phenyl]sulfonylamino]indol-3-yl]methyl]-3-methoxybenzoic acid

C37H29F3N2O6S — CID 18373349

IUPAC4-[[1-benzhydryl-5-[[4-(trifluoromethoxy)phenyl]sulfonylamino]indol-3-yl]methyl]-3-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)ccc1Cc1cn(C(c2ccccc2)c2ccccc2)c2ccc(NS(=O)(=O)c3ccc(OC(F)(F)F)cc3)cc12
InChIInChI=1S/C37H29F3N2O6S/c1-47-34-21-27(36(43)44)13-12-26(34)20-28-23-42(35(24-8-4-2-5-9-24)25-10-6-3-7-11-25)33-19-14-29(22-32(28)33)41-49(45,46)31-17-15-30(16-18-31)48-37(38,39)40/h2-19,21-23,35,41H,20H2,1H3,(H,43,44)
InChIKeyCNJCKPAGTQGHTN-UHFFFAOYSA-N
MW686.71 g/mol
LogP8.28
Rot. Bonds11

About 4-[[1-benzhydryl-5-[[4-(trifluoromethoxy)phenyl]sulfonylamino]indol-3-yl]methyl]-3-methoxybenzoic acid

4-[[1-benzhydryl-5-[[4-(trifluoromethoxy)phenyl]sulfonylamino]indol-3-yl]methyl]-3-methoxybenzoic acid (PubChem CID 18373349) has the molecular formula C37H29F3N2O6S and a molecular weight of 686.71 g/mol. Its IUPAC name is 4-[[1-benzhydryl-5-[[4-(trifluoromethoxy)phenyl]sulfonylamino]indol-3-yl]methyl]-3-methoxybenzoic acid.

Molecular Properties

Compound Name4-[[1-benzhydryl-5-[[4-(trifluoromethoxy)phenyl]sulfonylamino]indol-3-yl]methyl]-3-methoxybenzoic acid
PubChem CID18373349
Molecular FormulaC37H29F3N2O6S
Molecular Weight686.71 g/mol
Exact Mass686.17
IUPAC Name4-[[1-benzhydryl-5-[[4-(trifluoromethoxy)phenyl]sulfonylamino]indol-3-yl]methyl]-3-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)ccc1Cc1cn(C(c2ccccc2)c2ccccc2)c2ccc(NS(=O)(=O)c3ccc(OC(F)(F)F)cc3)cc12
InChIInChI=1S/C37H29F3N2O6S/c1-47-34-21-27(36(43)44)13-12-26(34)20-28-23-42(35(24-8-4-2-5-9-24)25-10-6-3-7-11-25)33-19-14-29(22-32(28)33)41-49(45,46)31-17-15-30(16-18-31)48-37(38,39)40/h2-19,21-23,35,41H,20H2,1H3,(H,43,44)
InChIKeyCNJCKPAGTQGHTN-UHFFFAOYSA-N
XLogP8.28
TPSA106.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.71
LogP ≤ 58.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-benzhydryl-5-[[4-(trifluoromethoxy)phenyl]sulfonylamino]indol-3-yl]methyl]-3-methoxybenzoic acid?
The IUPAC name of 4-[[1-benzhydryl-5-[[4-(trifluoromethoxy)phenyl]sulfonylamino]indol-3-yl]methyl]-3-methoxybenzoic acid (CID 18373349) is 4-[[1-benzhydryl-5-[[4-(trifluoromethoxy)phenyl]sulfonylamino]indol-3-yl]methyl]-3-methoxybenzoic acid.
What is the SMILES notation for 4-[[1-benzhydryl-5-[[4-(trifluoromethoxy)phenyl]sulfonylamino]indol-3-yl]methyl]-3-methoxybenzoic acid?
The canonical SMILES for 4-[[1-benzhydryl-5-[[4-(trifluoromethoxy)phenyl]sulfonylamino]indol-3-yl]methyl]-3-methoxybenzoic acid is COc1cc(C(=O)O)ccc1Cc1cn(C(c2ccccc2)c2ccccc2)c2ccc(NS(=O)(=O)c3ccc(OC(F)(F)F)cc3)cc12.
What is the InChIKey of 4-[[1-benzhydryl-5-[[4-(trifluoromethoxy)phenyl]sulfonylamino]indol-3-yl]methyl]-3-methoxybenzoic acid?
The InChIKey is CNJCKPAGTQGHTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H29F3N2O6S/c1-47-34-21-27(36(43)44)13-12-26(34)20-28-23-42(35(24-8-4-2-5-9-24)25-10-6-3-7-11-25)33-19-14-29(22-32(28)33)41-49(45,46)31-17-15-30(16-18-31)48-37(38,39)40/h2-19,21-23,35,41H,20H2,1H3,(H,43,44).
What are the key properties of 4-[[1-benzhydryl-5-[[4-(trifluoromethoxy)phenyl]sulfonylamino]indol-3-yl]methyl]-3-methoxybenzoic acid?
4-[[1-benzhydryl-5-[[4-(trifluoromethoxy)phenyl]sulfonylamino]indol-3-yl]methyl]-3-methoxybenzoic acid has a molecular weight of 686.71 g/mol, XLogP of 8.28, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-benzhydryl-5-[[4-(trifluoromethoxy)phenyl]sulfonylamino]indol-3-yl]methyl]-3-methoxybenzoic acid is sourced from PubChem (CID 18373349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).