3-[(E)-but-2-enoyl]-1H-indole-5-carbonitrile

C13H10N2O — CID 11333292

IUPAC3-[(E)-but-2-enoyl]-1H-indole-5-carbonitrile
SMILESC/C=C/C(=O)c1c[nH]c2ccc(C#N)cc12
InChIInChI=1S/C13H10N2O/c1-2-3-13(16)11-8-15-12-5-4-9(7-14)6-10(11)12/h2-6,8,15H,1H3/b3-2+
InChIKeyQJRKNQQOISRFAT-NSCUHMNNSA-N
MW210.24 g/mol
LogP2.80
Rot. Bonds2

About 3-[(E)-but-2-enoyl]-1H-indole-5-carbonitrile

3-[(E)-but-2-enoyl]-1H-indole-5-carbonitrile (PubChem CID 11333292) has the molecular formula C13H10N2O and a molecular weight of 210.24 g/mol. Its IUPAC name is 3-[(E)-but-2-enoyl]-1H-indole-5-carbonitrile.

Molecular Properties

Compound Name3-[(E)-but-2-enoyl]-1H-indole-5-carbonitrile
PubChem CID11333292
Molecular FormulaC13H10N2O
Molecular Weight210.24 g/mol
Exact Mass210.08
IUPAC Name3-[(E)-but-2-enoyl]-1H-indole-5-carbonitrile
SMILESC/C=C/C(=O)c1c[nH]c2ccc(C#N)cc12
InChIInChI=1S/C13H10N2O/c1-2-3-13(16)11-8-15-12-5-4-9(7-14)6-10(11)12/h2-6,8,15H,1H3/b3-2+
InChIKeyQJRKNQQOISRFAT-NSCUHMNNSA-N
XLogP2.80
TPSA56.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.24
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-acetyl-1H-indole-5-carbonitrile
CID 28505
3-(2,2-dimethylpropanoyl)-1H-indole-5-carbonitrile
CID 103942640
3-(2,2-dimethylbutanoyl)-1H-indole-5-carbonitrile
CID 114015915
3-[(E)-1-(4-cyanoanilino)prop-1-en-2-yl]-1H-indole-5-carbonitrile
CID 71101670
3-(3,5-diaminobenzoyl)-1H-indole-5-carbonitrile
CID 107920935
3-(4-methylsulfanylbenzoyl)-1H-indole-5-carbonitrile
CID 107919821
3-[(E)-1-methylsulfanylbut-1-en-2-yl]-1H-indole-5-carbonitrile
CID 142472389
3-(2,6-dichlorobenzoyl)-1H-indole-5-carbonitrile
CID 107919886
3-(cycloheptanecarbonyl)-1H-indole-5-carbonitrile
CID 107919859
3-(3-fluoro-5-methylbenzoyl)-1H-indole-5-carbonitrile
CID 107919798
3-(3-chloro-5-methylbenzoyl)-1H-indole-5-carbonitrile
CID 107919914
3-(3-iodobenzoyl)-1H-indole-5-carbonitrile
CID 107919842

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-but-2-enoyl]-1H-indole-5-carbonitrile?
The IUPAC name of 3-[(E)-but-2-enoyl]-1H-indole-5-carbonitrile (CID 11333292) is 3-[(E)-but-2-enoyl]-1H-indole-5-carbonitrile.
What is the SMILES notation for 3-[(E)-but-2-enoyl]-1H-indole-5-carbonitrile?
The canonical SMILES for 3-[(E)-but-2-enoyl]-1H-indole-5-carbonitrile is C/C=C/C(=O)c1c[nH]c2ccc(C#N)cc12.
What is the InChIKey of 3-[(E)-but-2-enoyl]-1H-indole-5-carbonitrile?
The InChIKey is QJRKNQQOISRFAT-NSCUHMNNSA-N. The full InChI is InChI=1S/C13H10N2O/c1-2-3-13(16)11-8-15-12-5-4-9(7-14)6-10(11)12/h2-6,8,15H,1H3/b3-2+.
What are the key properties of 3-[(E)-but-2-enoyl]-1H-indole-5-carbonitrile?
3-[(E)-but-2-enoyl]-1H-indole-5-carbonitrile has a molecular weight of 210.24 g/mol, XLogP of 2.80, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-but-2-enoyl]-1H-indole-5-carbonitrile is sourced from PubChem (CID 11333292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).