3-[(E)-but-1-enyl]-1-methylindole-5-carbonitrile

C14H14N2 — CID 46211681

IUPAC3-[(E)-but-1-enyl]-1-methylindole-5-carbonitrile
SMILESCC/C=C/c1cn(C)c2ccc(C#N)cc12
InChIInChI=1S/C14H14N2/c1-3-4-5-12-10-16(2)14-7-6-11(9-15)8-13(12)14/h4-8,10H,3H2,1-2H3/b5-4+
InChIKeyRQGUHDJYLLXBCX-SNAWJCMRSA-N
MW210.28 g/mol
LogP3.47
Rot. Bonds2

About 3-[(E)-but-1-enyl]-1-methylindole-5-carbonitrile

3-[(E)-but-1-enyl]-1-methylindole-5-carbonitrile (PubChem CID 46211681) has the molecular formula C14H14N2 and a molecular weight of 210.28 g/mol. Its IUPAC name is 3-[(E)-but-1-enyl]-1-methylindole-5-carbonitrile.

Molecular Properties

Compound Name3-[(E)-but-1-enyl]-1-methylindole-5-carbonitrile
PubChem CID46211681
Molecular FormulaC14H14N2
Molecular Weight210.28 g/mol
Exact Mass210.12
IUPAC Name3-[(E)-but-1-enyl]-1-methylindole-5-carbonitrile
SMILESCC/C=C/c1cn(C)c2ccc(C#N)cc12
InChIInChI=1S/C14H14N2/c1-3-4-5-12-10-16(2)14-7-6-11(9-15)8-13(12)14/h4-8,10H,3H2,1-2H3/b5-4+
InChIKeyRQGUHDJYLLXBCX-SNAWJCMRSA-N
XLogP3.47
TPSA28.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.28
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(E)-but-1-enyl]-4-formylbenzonitrile
CID 145008151
1-ethyl-3-formylindole-5-carbonitrile
CID 53415945
3-[(1S,2S)-2-[(dimethylamino)methyl]cyclopropyl]-1-methylindole-5-carbonitrile
CID 11644537
3-formyl-1-(3-methylbutyl)indole-5-carbonitrile
CID 156780220
6-[(E)-but-1-enyl]pyridine-3-carbonitrile
CID 154695168
3-but-1-enylbenzonitrile
CID 66844628
tert-butyl 5-cyano-3-(4-piperazin-1-ylbut-1-enyl)indole-1-carboxylate
CID 123842257
3-formyl-1-methylphosphanylindole-5-carbonitrile
CID 143239411
acetic acid;3-ethanimidoyl-1-methylindole-5-carbonitrile
CID 144937972
tert-butyl 4-[4-(1-benzyl-5-cyanoindol-3-yl)but-3-enyl]piperazine-1-carboxylate
CID 123689498
4-chloro-3-(3-chloroprop-1-enyl)benzonitrile
CID 169477329
3-(2-aminoethyl)-1-propan-2-ylindole-5-carbonitrile
CID 105484823

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-but-1-enyl]-1-methylindole-5-carbonitrile?
The IUPAC name of 3-[(E)-but-1-enyl]-1-methylindole-5-carbonitrile (CID 46211681) is 3-[(E)-but-1-enyl]-1-methylindole-5-carbonitrile.
What is the SMILES notation for 3-[(E)-but-1-enyl]-1-methylindole-5-carbonitrile?
The canonical SMILES for 3-[(E)-but-1-enyl]-1-methylindole-5-carbonitrile is CC/C=C/c1cn(C)c2ccc(C#N)cc12.
What is the InChIKey of 3-[(E)-but-1-enyl]-1-methylindole-5-carbonitrile?
The InChIKey is RQGUHDJYLLXBCX-SNAWJCMRSA-N. The full InChI is InChI=1S/C14H14N2/c1-3-4-5-12-10-16(2)14-7-6-11(9-15)8-13(12)14/h4-8,10H,3H2,1-2H3/b5-4+.
What are the key properties of 3-[(E)-but-1-enyl]-1-methylindole-5-carbonitrile?
3-[(E)-but-1-enyl]-1-methylindole-5-carbonitrile has a molecular weight of 210.28 g/mol, XLogP of 3.47, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-but-1-enyl]-1-methylindole-5-carbonitrile is sourced from PubChem (CID 46211681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).