(2,3,3-trifluoro-3-methoxysulfanylpropyl) (E)-2-cyano-3-[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]prop-2-enoate

C39H33F3N2O3S — CID 144780207

IUPAC(2,3,3-trifluoro-3-methoxysulfanylpropyl) (E)-2-cyano-3-[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]prop-2-enoate
SMILESCOSC(F)(F)C(F)COC(=O)/C(C#N)=C/c1ccc2c(c1)C1CCCC1N2c1ccc(C=C(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C39H33F3N2O3S/c1-46-48-39(41,42)37(40)25-47-38(45)30(24-43)21-27-17-20-36-34(23-27)32-13-8-14-35(32)44(36)31-18-15-26(16-19-31)22-33(28-9-4-2-5-10-28)29-11-6-3-7-12-29/h2-7,9-12,15-23,32,35,37H,8,13-14,25H2,1H3/b30-21+
InChIKeyXJADIBNYQACOGG-MWAVMZGNSA-N
MW666.77 g/mol
LogP9.74
Rot. Bonds11

About (2,3,3-trifluoro-3-methoxysulfanylpropyl) (E)-2-cyano-3-[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]prop-2-enoate

(2,3,3-trifluoro-3-methoxysulfanylpropyl) (E)-2-cyano-3-[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]prop-2-enoate (PubChem CID 144780207) has the molecular formula C39H33F3N2O3S and a molecular weight of 666.77 g/mol. Its IUPAC name is (2,3,3-trifluoro-3-methoxysulfanylpropyl) (E)-2-cyano-3-[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]prop-2-enoate.

Molecular Properties

Compound Name(2,3,3-trifluoro-3-methoxysulfanylpropyl) (E)-2-cyano-3-[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]prop-2-enoate
PubChem CID144780207
Molecular FormulaC39H33F3N2O3S
Molecular Weight666.77 g/mol
Exact Mass666.22
IUPAC Name(2,3,3-trifluoro-3-methoxysulfanylpropyl) (E)-2-cyano-3-[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]prop-2-enoate
SMILESCOSC(F)(F)C(F)COC(=O)/C(C#N)=C/c1ccc2c(c1)C1CCCC1N2c1ccc(C=C(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C39H33F3N2O3S/c1-46-48-39(41,42)37(40)25-47-38(45)30(24-43)21-27-17-20-36-34(23-27)32-13-8-14-35(32)44(36)31-18-15-26(16-19-31)22-33(28-9-4-2-5-10-28)29-11-6-3-7-12-29/h2-7,9-12,15-23,32,35,37H,8,13-14,25H2,1H3/b30-21+
InChIKeyXJADIBNYQACOGG-MWAVMZGNSA-N
XLogP9.74
TPSA62.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.77
LogP ≤ 59.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,3,3-trifluoro-3-methoxysulfanylpropyl) (E)-2-cyano-3-[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]prop-2-enoate?
The IUPAC name of (2,3,3-trifluoro-3-methoxysulfanylpropyl) (E)-2-cyano-3-[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]prop-2-enoate (CID 144780207) is (2,3,3-trifluoro-3-methoxysulfanylpropyl) (E)-2-cyano-3-[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]prop-2-enoate.
What is the SMILES notation for (2,3,3-trifluoro-3-methoxysulfanylpropyl) (E)-2-cyano-3-[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]prop-2-enoate?
The canonical SMILES for (2,3,3-trifluoro-3-methoxysulfanylpropyl) (E)-2-cyano-3-[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]prop-2-enoate is COSC(F)(F)C(F)COC(=O)/C(C#N)=C/c1ccc2c(c1)C1CCCC1N2c1ccc(C=C(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of (2,3,3-trifluoro-3-methoxysulfanylpropyl) (E)-2-cyano-3-[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]prop-2-enoate?
The InChIKey is XJADIBNYQACOGG-MWAVMZGNSA-N. The full InChI is InChI=1S/C39H33F3N2O3S/c1-46-48-39(41,42)37(40)25-47-38(45)30(24-43)21-27-17-20-36-34(23-27)32-13-8-14-35(32)44(36)31-18-15-26(16-19-31)22-33(28-9-4-2-5-10-28)29-11-6-3-7-12-29/h2-7,9-12,15-23,32,35,37H,8,13-14,25H2,1H3/b30-21+.
What are the key properties of (2,3,3-trifluoro-3-methoxysulfanylpropyl) (E)-2-cyano-3-[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]prop-2-enoate?
(2,3,3-trifluoro-3-methoxysulfanylpropyl) (E)-2-cyano-3-[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]prop-2-enoate has a molecular weight of 666.77 g/mol, XLogP of 9.74, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,3-trifluoro-3-methoxysulfanylpropyl) (E)-2-cyano-3-[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]prop-2-enoate is sourced from PubChem (CID 144780207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).