methyl (E)-3-[1-(benzenesulfonyl)-3-[3,5-ditert-butyl-2-(2,2,2-trifluoroethoxy)phenyl]indol-5-yl]but-2-enoate

C35H38F3NO5S — CID 59707080

IUPACmethyl (E)-3-[1-(benzenesulfonyl)-3-[3,5-ditert-butyl-2-(2,2,2-trifluoroethoxy)phenyl]indol-5-yl]but-2-enoate
SMILESCOC(=O)/C=C(\C)c1ccc2c(c1)c(-c1cc(C(C)(C)C)cc(C(C)(C)C)c1OCC(F)(F)F)cn2S(=O)(=O)c1ccccc1
InChIInChI=1S/C35H38F3NO5S/c1-22(16-31(40)43-8)23-14-15-30-26(17-23)28(20-39(30)45(41,42)25-12-10-9-11-13-25)27-18-24(33(2,3)4)19-29(34(5,6)7)32(27)44-21-35(36,37)38/h9-20H,21H2,1-8H3/b22-16+
InChIKeySGHQLRGSYSOOIY-CJLVFECKSA-N
MW641.75 g/mol
LogP8.66
Rot. Bonds7

About methyl (E)-3-[1-(benzenesulfonyl)-3-[3,5-ditert-butyl-2-(2,2,2-trifluoroethoxy)phenyl]indol-5-yl]but-2-enoate

methyl (E)-3-[1-(benzenesulfonyl)-3-[3,5-ditert-butyl-2-(2,2,2-trifluoroethoxy)phenyl]indol-5-yl]but-2-enoate (PubChem CID 59707080) has the molecular formula C35H38F3NO5S and a molecular weight of 641.75 g/mol. Its IUPAC name is methyl (E)-3-[1-(benzenesulfonyl)-3-[3,5-ditert-butyl-2-(2,2,2-trifluoroethoxy)phenyl]indol-5-yl]but-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[1-(benzenesulfonyl)-3-[3,5-ditert-butyl-2-(2,2,2-trifluoroethoxy)phenyl]indol-5-yl]but-2-enoate
PubChem CID59707080
Molecular FormulaC35H38F3NO5S
Molecular Weight641.75 g/mol
Exact Mass641.24
IUPAC Namemethyl (E)-3-[1-(benzenesulfonyl)-3-[3,5-ditert-butyl-2-(2,2,2-trifluoroethoxy)phenyl]indol-5-yl]but-2-enoate
SMILESCOC(=O)/C=C(\C)c1ccc2c(c1)c(-c1cc(C(C)(C)C)cc(C(C)(C)C)c1OCC(F)(F)F)cn2S(=O)(=O)c1ccccc1
InChIInChI=1S/C35H38F3NO5S/c1-22(16-31(40)43-8)23-14-15-30-26(17-23)28(20-39(30)45(41,42)25-12-10-9-11-13-25)27-18-24(33(2,3)4)19-29(34(5,6)7)32(27)44-21-35(36,37)38/h9-20H,21H2,1-8H3/b22-16+
InChIKeySGHQLRGSYSOOIY-CJLVFECKSA-N
XLogP8.66
TPSA74.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.75
LogP ≤ 58.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[1-(benzenesulfonyl)-3-[3,5-ditert-butyl-2-(2,2,2-trifluoroethoxy)phenyl]indol-5-yl]but-2-enoate?
The IUPAC name of methyl (E)-3-[1-(benzenesulfonyl)-3-[3,5-ditert-butyl-2-(2,2,2-trifluoroethoxy)phenyl]indol-5-yl]but-2-enoate (CID 59707080) is methyl (E)-3-[1-(benzenesulfonyl)-3-[3,5-ditert-butyl-2-(2,2,2-trifluoroethoxy)phenyl]indol-5-yl]but-2-enoate.
What is the SMILES notation for methyl (E)-3-[1-(benzenesulfonyl)-3-[3,5-ditert-butyl-2-(2,2,2-trifluoroethoxy)phenyl]indol-5-yl]but-2-enoate?
The canonical SMILES for methyl (E)-3-[1-(benzenesulfonyl)-3-[3,5-ditert-butyl-2-(2,2,2-trifluoroethoxy)phenyl]indol-5-yl]but-2-enoate is COC(=O)/C=C(\C)c1ccc2c(c1)c(-c1cc(C(C)(C)C)cc(C(C)(C)C)c1OCC(F)(F)F)cn2S(=O)(=O)c1ccccc1.
What is the InChIKey of methyl (E)-3-[1-(benzenesulfonyl)-3-[3,5-ditert-butyl-2-(2,2,2-trifluoroethoxy)phenyl]indol-5-yl]but-2-enoate?
The InChIKey is SGHQLRGSYSOOIY-CJLVFECKSA-N. The full InChI is InChI=1S/C35H38F3NO5S/c1-22(16-31(40)43-8)23-14-15-30-26(17-23)28(20-39(30)45(41,42)25-12-10-9-11-13-25)27-18-24(33(2,3)4)19-29(34(5,6)7)32(27)44-21-35(36,37)38/h9-20H,21H2,1-8H3/b22-16+.
What are the key properties of methyl (E)-3-[1-(benzenesulfonyl)-3-[3,5-ditert-butyl-2-(2,2,2-trifluoroethoxy)phenyl]indol-5-yl]but-2-enoate?
methyl (E)-3-[1-(benzenesulfonyl)-3-[3,5-ditert-butyl-2-(2,2,2-trifluoroethoxy)phenyl]indol-5-yl]but-2-enoate has a molecular weight of 641.75 g/mol, XLogP of 8.66, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[1-(benzenesulfonyl)-3-[3,5-ditert-butyl-2-(2,2,2-trifluoroethoxy)phenyl]indol-5-yl]but-2-enoate is sourced from PubChem (CID 59707080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).