(E)-3-amino-3-(1-methylindol-3-yl)prop-2-enenitrile

C12H11N3 — CID 135085316

IUPAC(E)-3-amino-3-(1-methylindol-3-yl)prop-2-enenitrile
SMILESCn1cc(/C(N)=C\C#N)c2ccccc21
InChIInChI=1S/C12H11N3/c1-15-8-10(11(14)6-7-13)9-4-2-3-5-12(9)15/h2-6,8H,14H2,1H3/b11-6+
InChIKeyGYNYSSRXTHNSPH-IZZDOVSWSA-N
MW197.24 g/mol
LogP2.00
Rot. Bonds1

About (E)-3-amino-3-(1-methylindol-3-yl)prop-2-enenitrile

(E)-3-amino-3-(1-methylindol-3-yl)prop-2-enenitrile (PubChem CID 135085316) has the molecular formula C12H11N3 and a molecular weight of 197.24 g/mol. Its IUPAC name is (E)-3-amino-3-(1-methylindol-3-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-amino-3-(1-methylindol-3-yl)prop-2-enenitrile
PubChem CID135085316
Molecular FormulaC12H11N3
Molecular Weight197.24 g/mol
Exact Mass197.10
IUPAC Name(E)-3-amino-3-(1-methylindol-3-yl)prop-2-enenitrile
SMILESCn1cc(/C(N)=C\C#N)c2ccccc21
InChIInChI=1S/C12H11N3/c1-15-8-10(11(14)6-7-13)9-4-2-3-5-12(9)15/h2-6,8H,14H2,1H3/b11-6+
InChIKeyGYNYSSRXTHNSPH-IZZDOVSWSA-N
XLogP2.00
TPSA54.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.24
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(1-methylindol-3-yl)-2-oxoacetamide
CID 594179
(Z)-3-(1-methylindol-3-yl)-2,3-diphenylprop-2-enenitrile
CID 102432423
1-methylindole-3-carbothioic S-acid
CID 116918837
[3-(1-methylindol-3-yl)-3-oxoprop-1-enylidene]azanide
CID 162417037
2-amino-3-(1-methylindol-3-yl)-3-oxopropanamide
CID 18385421
methyl (2S)-2-[(1-methylindole-3-carbonyl)amino]propanoate
CID 47337364
(E)-3-(2-hydroxyphenyl)-2-(1-methylindole-3-carbonyl)prop-2-enenitrile
CID 90671696
1-(1-methylindole-3-carbonyl)cyclobutane-1-carbonitrile
CID 116921524
1-methyl-N-(4-methyl-1,2,4-triazol-3-yl)indole-3-carboxamide
CID 86794129
ethane;2-(1-methylindol-3-yl)-2-oxoacetic acid
CID 91016552
(3E)-N-hydroxy-1-methylindole-3-carboximidoyl chloride
CID 124674422
1-methyl-N-phenylindole-3-carboxamide
CID 9038340

Frequently Asked Questions

What is the IUPAC name of (E)-3-amino-3-(1-methylindol-3-yl)prop-2-enenitrile?
The IUPAC name of (E)-3-amino-3-(1-methylindol-3-yl)prop-2-enenitrile (CID 135085316) is (E)-3-amino-3-(1-methylindol-3-yl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-amino-3-(1-methylindol-3-yl)prop-2-enenitrile?
The canonical SMILES for (E)-3-amino-3-(1-methylindol-3-yl)prop-2-enenitrile is Cn1cc(/C(N)=C\C#N)c2ccccc21.
What is the InChIKey of (E)-3-amino-3-(1-methylindol-3-yl)prop-2-enenitrile?
The InChIKey is GYNYSSRXTHNSPH-IZZDOVSWSA-N. The full InChI is InChI=1S/C12H11N3/c1-15-8-10(11(14)6-7-13)9-4-2-3-5-12(9)15/h2-6,8H,14H2,1H3/b11-6+.
What are the key properties of (E)-3-amino-3-(1-methylindol-3-yl)prop-2-enenitrile?
(E)-3-amino-3-(1-methylindol-3-yl)prop-2-enenitrile has a molecular weight of 197.24 g/mol, XLogP of 2.00, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-amino-3-(1-methylindol-3-yl)prop-2-enenitrile is sourced from PubChem (CID 135085316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).