6-methoxy-1-methyl-3-[(Z)-2,3,3,3-tetrafluoro-1-phenylprop-1-enyl]indole-2-carbonitrile

C20H14F4N2O — CID 162415032

IUPAC6-methoxy-1-methyl-3-[(Z)-2,3,3,3-tetrafluoro-1-phenylprop-1-enyl]indole-2-carbonitrile
SMILESCOc1ccc2c(/C(=C(\F)C(F)(F)F)c3ccccc3)c(C#N)n(C)c2c1
InChIInChI=1S/C20H14F4N2O/c1-26-15-10-13(27-2)8-9-14(15)18(16(26)11-25)17(19(21)20(22,23)24)12-6-4-3-5-7-12/h3-10H,1-2H3/b19-17-
InChIKeyDGBWNBVKOXXFEQ-ZPHPHTNESA-N
MW374.34 g/mol
LogP5.35
Rot. Bonds3

About 6-methoxy-1-methyl-3-[(Z)-2,3,3,3-tetrafluoro-1-phenylprop-1-enyl]indole-2-carbonitrile

6-methoxy-1-methyl-3-[(Z)-2,3,3,3-tetrafluoro-1-phenylprop-1-enyl]indole-2-carbonitrile (PubChem CID 162415032) has the molecular formula C20H14F4N2O and a molecular weight of 374.34 g/mol. Its IUPAC name is 6-methoxy-1-methyl-3-[(Z)-2,3,3,3-tetrafluoro-1-phenylprop-1-enyl]indole-2-carbonitrile.

Molecular Properties

Compound Name6-methoxy-1-methyl-3-[(Z)-2,3,3,3-tetrafluoro-1-phenylprop-1-enyl]indole-2-carbonitrile
PubChem CID162415032
Molecular FormulaC20H14F4N2O
Molecular Weight374.34 g/mol
Exact Mass374.10
IUPAC Name6-methoxy-1-methyl-3-[(Z)-2,3,3,3-tetrafluoro-1-phenylprop-1-enyl]indole-2-carbonitrile
SMILESCOc1ccc2c(/C(=C(\F)C(F)(F)F)c3ccccc3)c(C#N)n(C)c2c1
InChIInChI=1S/C20H14F4N2O/c1-26-15-10-13(27-2)8-9-14(15)18(16(26)11-25)17(19(21)20(22,23)24)12-6-4-3-5-7-12/h3-10H,1-2H3/b19-17-
InChIKeyDGBWNBVKOXXFEQ-ZPHPHTNESA-N
XLogP5.35
TPSA37.95 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.34
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-methoxy-1-methyl-3-[(Z)-2,3,3,3-tetrafluoro-1-phenylprop-1-enyl]indole-2-carbonitrile?
The IUPAC name of 6-methoxy-1-methyl-3-[(Z)-2,3,3,3-tetrafluoro-1-phenylprop-1-enyl]indole-2-carbonitrile (CID 162415032) is 6-methoxy-1-methyl-3-[(Z)-2,3,3,3-tetrafluoro-1-phenylprop-1-enyl]indole-2-carbonitrile.
What is the SMILES notation for 6-methoxy-1-methyl-3-[(Z)-2,3,3,3-tetrafluoro-1-phenylprop-1-enyl]indole-2-carbonitrile?
The canonical SMILES for 6-methoxy-1-methyl-3-[(Z)-2,3,3,3-tetrafluoro-1-phenylprop-1-enyl]indole-2-carbonitrile is COc1ccc2c(/C(=C(\F)C(F)(F)F)c3ccccc3)c(C#N)n(C)c2c1.
What is the InChIKey of 6-methoxy-1-methyl-3-[(Z)-2,3,3,3-tetrafluoro-1-phenylprop-1-enyl]indole-2-carbonitrile?
The InChIKey is DGBWNBVKOXXFEQ-ZPHPHTNESA-N. The full InChI is InChI=1S/C20H14F4N2O/c1-26-15-10-13(27-2)8-9-14(15)18(16(26)11-25)17(19(21)20(22,23)24)12-6-4-3-5-7-12/h3-10H,1-2H3/b19-17-.
What are the key properties of 6-methoxy-1-methyl-3-[(Z)-2,3,3,3-tetrafluoro-1-phenylprop-1-enyl]indole-2-carbonitrile?
6-methoxy-1-methyl-3-[(Z)-2,3,3,3-tetrafluoro-1-phenylprop-1-enyl]indole-2-carbonitrile has a molecular weight of 374.34 g/mol, XLogP of 5.35, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-1-methyl-3-[(Z)-2,3,3,3-tetrafluoro-1-phenylprop-1-enyl]indole-2-carbonitrile is sourced from PubChem (CID 162415032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).