methyl 3-[3-[(4-fluorophenyl)methyl]-5-[[4-(trifluoromethyl)phenyl]sulfonylamino]indol-1-yl]propanoate

C26H22F4N2O4S — CID 67647742

IUPACmethyl 3-[3-[(4-fluorophenyl)methyl]-5-[[4-(trifluoromethyl)phenyl]sulfonylamino]indol-1-yl]propanoate
SMILESCOC(=O)CCn1cc(Cc2ccc(F)cc2)c2cc(NS(=O)(=O)c3ccc(C(F)(F)F)cc3)ccc21
InChIInChI=1S/C26H22F4N2O4S/c1-36-25(33)12-13-32-16-18(14-17-2-6-20(27)7-3-17)23-15-21(8-11-24(23)32)31-37(34,35)22-9-4-19(5-10-22)26(28,29)30/h2-11,15-16,31H,12-14H2,1H3
InChIKeyCZAMKTMORUXELV-UHFFFAOYSA-N
MW534.53 g/mol
LogP5.75
Rot. Bonds8

About methyl 3-[3-[(4-fluorophenyl)methyl]-5-[[4-(trifluoromethyl)phenyl]sulfonylamino]indol-1-yl]propanoate

methyl 3-[3-[(4-fluorophenyl)methyl]-5-[[4-(trifluoromethyl)phenyl]sulfonylamino]indol-1-yl]propanoate (PubChem CID 67647742) has the molecular formula C26H22F4N2O4S and a molecular weight of 534.53 g/mol. Its IUPAC name is methyl 3-[3-[(4-fluorophenyl)methyl]-5-[[4-(trifluoromethyl)phenyl]sulfonylamino]indol-1-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[3-[(4-fluorophenyl)methyl]-5-[[4-(trifluoromethyl)phenyl]sulfonylamino]indol-1-yl]propanoate
PubChem CID67647742
Molecular FormulaC26H22F4N2O4S
Molecular Weight534.53 g/mol
Exact Mass534.12
IUPAC Namemethyl 3-[3-[(4-fluorophenyl)methyl]-5-[[4-(trifluoromethyl)phenyl]sulfonylamino]indol-1-yl]propanoate
SMILESCOC(=O)CCn1cc(Cc2ccc(F)cc2)c2cc(NS(=O)(=O)c3ccc(C(F)(F)F)cc3)ccc21
InChIInChI=1S/C26H22F4N2O4S/c1-36-25(33)12-13-32-16-18(14-17-2-6-20(27)7-3-17)23-15-21(8-11-24(23)32)31-37(34,35)22-9-4-19(5-10-22)26(28,29)30/h2-11,15-16,31H,12-14H2,1H3
InChIKeyCZAMKTMORUXELV-UHFFFAOYSA-N
XLogP5.75
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.53
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-[(4-fluorophenyl)methyl]-5-[[4-(trifluoromethyl)phenyl]sulfonylamino]indol-1-yl]propanoate?
The IUPAC name of methyl 3-[3-[(4-fluorophenyl)methyl]-5-[[4-(trifluoromethyl)phenyl]sulfonylamino]indol-1-yl]propanoate (CID 67647742) is methyl 3-[3-[(4-fluorophenyl)methyl]-5-[[4-(trifluoromethyl)phenyl]sulfonylamino]indol-1-yl]propanoate.
What is the SMILES notation for methyl 3-[3-[(4-fluorophenyl)methyl]-5-[[4-(trifluoromethyl)phenyl]sulfonylamino]indol-1-yl]propanoate?
The canonical SMILES for methyl 3-[3-[(4-fluorophenyl)methyl]-5-[[4-(trifluoromethyl)phenyl]sulfonylamino]indol-1-yl]propanoate is COC(=O)CCn1cc(Cc2ccc(F)cc2)c2cc(NS(=O)(=O)c3ccc(C(F)(F)F)cc3)ccc21.
What is the InChIKey of methyl 3-[3-[(4-fluorophenyl)methyl]-5-[[4-(trifluoromethyl)phenyl]sulfonylamino]indol-1-yl]propanoate?
The InChIKey is CZAMKTMORUXELV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F4N2O4S/c1-36-25(33)12-13-32-16-18(14-17-2-6-20(27)7-3-17)23-15-21(8-11-24(23)32)31-37(34,35)22-9-4-19(5-10-22)26(28,29)30/h2-11,15-16,31H,12-14H2,1H3.
What are the key properties of methyl 3-[3-[(4-fluorophenyl)methyl]-5-[[4-(trifluoromethyl)phenyl]sulfonylamino]indol-1-yl]propanoate?
methyl 3-[3-[(4-fluorophenyl)methyl]-5-[[4-(trifluoromethyl)phenyl]sulfonylamino]indol-1-yl]propanoate has a molecular weight of 534.53 g/mol, XLogP of 5.75, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-[(4-fluorophenyl)methyl]-5-[[4-(trifluoromethyl)phenyl]sulfonylamino]indol-1-yl]propanoate is sourced from PubChem (CID 67647742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).