butane;(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

C43H43F3N2O3S — CID 144780206

IUPACbutane;(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
SMILESCCCC.COSC(F)(F)C(F)COC(=O)/C(C#N)=C/c1ccc2c(c1)C1CCCC1N2c1ccc(C=C(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C39H33F3N2O3S.C4H10/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;1-3-4-2/h2-7,9-12,15-23,32,35,37H,8,13-14,25H2,1H3;3-4H2,1-2H3/b30-21+;
InChIKeyNRAHICYRRQTALG-IPAQGAQISA-N
MW724.89 g/mol
LogP11.55
Rot. Bonds12

About butane;(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

butane;(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 144780206) has the molecular formula C43H43F3N2O3S and a molecular weight of 724.89 g/mol. Its IUPAC name is butane;(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 Namebutane;(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 CID144780206
Molecular FormulaC43H43F3N2O3S
Molecular Weight724.89 g/mol
Exact Mass724.29
IUPAC Namebutane;(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
SMILESCCCC.COSC(F)(F)C(F)COC(=O)/C(C#N)=C/c1ccc2c(c1)C1CCCC1N2c1ccc(C=C(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C39H33F3N2O3S.C4H10/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;1-3-4-2/h2-7,9-12,15-23,32,35,37H,8,13-14,25H2,1H3;3-4H2,1-2H3/b30-21+;
InChIKeyNRAHICYRRQTALG-IPAQGAQISA-N
XLogP11.55
TPSA62.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.89
LogP ≤ 511.55
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 butane;(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 butane;(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 144780206) is butane;(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 butane;(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 butane;(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 CCCC.COSC(F)(F)C(F)COC(=O)/C(C#N)=C/c1ccc2c(c1)C1CCCC1N2c1ccc(C=C(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of butane;(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 NRAHICYRRQTALG-IPAQGAQISA-N. The full InChI is InChI=1S/C39H33F3N2O3S.C4H10/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;1-3-4-2/h2-7,9-12,15-23,32,35,37H,8,13-14,25H2,1H3;3-4H2,1-2H3/b30-21+;.
What are the key properties of butane;(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?
butane;(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 724.89 g/mol, XLogP of 11.55, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butane;(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 144780206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).