2-[2-[(E)-4-phenylbut-1-enyl]-1H-indol-3-yl]acetonitrile

C20H18N2 — CID 11150357

IUPAC2-[2-[(E)-4-phenylbut-1-enyl]-1H-indol-3-yl]acetonitrile
SMILESN#CCc1c(/C=C/CCc2ccccc2)[nH]c2ccccc12
InChIInChI=1S/C20H18N2/c21-15-14-18-17-11-5-7-13-19(17)22-20(18)12-6-4-10-16-8-2-1-3-9-16/h1-3,5-9,11-13,22H,4,10,14H2/b12-6+
InChIKeyDVKUXIKPPCLGFI-WUXMJOGZSA-N
MW286.38 g/mol
LogP4.88
Rot. Bonds5

About 2-[2-[(E)-4-phenylbut-1-enyl]-1H-indol-3-yl]acetonitrile

2-[2-[(E)-4-phenylbut-1-enyl]-1H-indol-3-yl]acetonitrile (PubChem CID 11150357) has the molecular formula C20H18N2 and a molecular weight of 286.38 g/mol. Its IUPAC name is 2-[2-[(E)-4-phenylbut-1-enyl]-1H-indol-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[2-[(E)-4-phenylbut-1-enyl]-1H-indol-3-yl]acetonitrile
PubChem CID11150357
Molecular FormulaC20H18N2
Molecular Weight286.38 g/mol
Exact Mass286.15
IUPAC Name2-[2-[(E)-4-phenylbut-1-enyl]-1H-indol-3-yl]acetonitrile
SMILESN#CCc1c(/C=C/CCc2ccccc2)[nH]c2ccccc12
InChIInChI=1S/C20H18N2/c21-15-14-18-17-11-5-7-13-19(17)22-20(18)12-6-4-10-16-8-2-1-3-9-16/h1-3,5-9,11-13,22H,4,10,14H2/b12-6+
InChIKeyDVKUXIKPPCLGFI-WUXMJOGZSA-N
XLogP4.88
TPSA39.58 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-(2-phenylsulfanyl-1H-indol-3-yl)acetonitrile
CID 177414346
2-[2-(trifluoromethyl)-1H-indol-3-yl]acetonitrile
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2-[2-(2-aminophenyl)-1H-indol-3-yl]acetonitrile
CID 10879441
2-[2-[dimethyl(phenyl)silyl]-1H-indol-3-yl]acetonitrile
CID 46868534
3-ethyl-2-[(E)-4-methylpent-1-enyl]-1H-indole
CID 172908261
CID 138984319
CID 138984319
pent-3-enylbenzene
CID 519421
3-[(Z)-3-phenylpropylideneamino]-2-sulfanylidene-1H-quinazolin-4-one
CID 9031592
1-methyl-3-[(E)-4-phenylbut-1-enyl]benzene
CID 102140920
2-(3-benzyl-1H-indol-2-yl)phenol
CID 142650095
4-[(E)-4-phenylbut-1-enyl]benzene-1,2-diol
CID 19968506
2-(1H-benzimidazol-2-yl)acetonitrile
CID 53446454

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(E)-4-phenylbut-1-enyl]-1H-indol-3-yl]acetonitrile?
The IUPAC name of 2-[2-[(E)-4-phenylbut-1-enyl]-1H-indol-3-yl]acetonitrile (CID 11150357) is 2-[2-[(E)-4-phenylbut-1-enyl]-1H-indol-3-yl]acetonitrile.
What is the SMILES notation for 2-[2-[(E)-4-phenylbut-1-enyl]-1H-indol-3-yl]acetonitrile?
The canonical SMILES for 2-[2-[(E)-4-phenylbut-1-enyl]-1H-indol-3-yl]acetonitrile is N#CCc1c(/C=C/CCc2ccccc2)[nH]c2ccccc12.
What is the InChIKey of 2-[2-[(E)-4-phenylbut-1-enyl]-1H-indol-3-yl]acetonitrile?
The InChIKey is DVKUXIKPPCLGFI-WUXMJOGZSA-N. The full InChI is InChI=1S/C20H18N2/c21-15-14-18-17-11-5-7-13-19(17)22-20(18)12-6-4-10-16-8-2-1-3-9-16/h1-3,5-9,11-13,22H,4,10,14H2/b12-6+.
What are the key properties of 2-[2-[(E)-4-phenylbut-1-enyl]-1H-indol-3-yl]acetonitrile?
2-[2-[(E)-4-phenylbut-1-enyl]-1H-indol-3-yl]acetonitrile has a molecular weight of 286.38 g/mol, XLogP of 4.88, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(E)-4-phenylbut-1-enyl]-1H-indol-3-yl]acetonitrile is sourced from PubChem (CID 11150357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).