3-(1-methylindol-3-yl)-3-oxo-2-phenyldiazenylpropanenitrile

C18H14N4O — CID 123603569

IUPAC3-(1-methylindol-3-yl)-3-oxo-2-phenyldiazenylpropanenitrile
SMILESCn1cc(C(=O)C(C#N)/N=N/c2ccccc2)c2ccccc21
InChIInChI=1S/C18H14N4O/c1-22-12-15(14-9-5-6-10-17(14)22)18(23)16(11-19)21-20-13-7-3-2-4-8-13/h2-10,12,16H,1H3/b21-20+
InChIKeyCGWUJYIWXIJHLS-QZQOTICOSA-N
MW302.34 g/mol
LogP4.04
Rot. Bonds4

About 3-(1-methylindol-3-yl)-3-oxo-2-phenyldiazenylpropanenitrile

3-(1-methylindol-3-yl)-3-oxo-2-phenyldiazenylpropanenitrile (PubChem CID 123603569) has the molecular formula C18H14N4O and a molecular weight of 302.34 g/mol. Its IUPAC name is 3-(1-methylindol-3-yl)-3-oxo-2-phenyldiazenylpropanenitrile.

Molecular Properties

Compound Name3-(1-methylindol-3-yl)-3-oxo-2-phenyldiazenylpropanenitrile
PubChem CID123603569
Molecular FormulaC18H14N4O
Molecular Weight302.34 g/mol
Exact Mass302.12
IUPAC Name3-(1-methylindol-3-yl)-3-oxo-2-phenyldiazenylpropanenitrile
SMILESCn1cc(C(=O)C(C#N)/N=N/c2ccccc2)c2ccccc21
InChIInChI=1S/C18H14N4O/c1-22-12-15(14-9-5-6-10-17(14)22)18(23)16(11-19)21-20-13-7-3-2-4-8-13/h2-10,12,16H,1H3/b21-20+
InChIKeyCGWUJYIWXIJHLS-QZQOTICOSA-N
XLogP4.04
TPSA70.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.34
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

2,2-dimethyl-3-(1-methylindol-3-yl)-3-oxopropanoic acid
CID 116918097
2-amino-3-(1-methylindol-3-yl)-3-oxopropanamide
CID 18385421
2-(methylamino)-1-(1-methylindol-3-yl)butan-1-one
CID 82288926
(2R)-2-cyano-N-(2-methoxyphenyl)-3-(1-methylindol-3-yl)-3-oxopropanamide
CID 98305933
ethane;2-(1-methylindol-3-yl)-2-oxoacetic acid
CID 91016552
1-methylindole-3-carbothioic S-acid
CID 116918837
(1-methylindol-3-yl)-(1-phenylcyclopropyl)methanone
CID 62877077
2-[benzyl(methyl)amino]-1-(1-methylindol-3-yl)-2-phenylethanone
CID 174330316
(1-methylindol-3-yl)-phenyldiazene
CID 2847815
ethyl 3-(1-methylindol-3-yl)-3-oxo-2-phenylpropanoate
CID 132558109
2-(1-methylindol-3-yl)-2-oxoacetamide
CID 594179
1-methyl-N-phenylindole-3-carboxamide
CID 9038340

Frequently Asked Questions

What is the IUPAC name of 3-(1-methylindol-3-yl)-3-oxo-2-phenyldiazenylpropanenitrile?
The IUPAC name of 3-(1-methylindol-3-yl)-3-oxo-2-phenyldiazenylpropanenitrile (CID 123603569) is 3-(1-methylindol-3-yl)-3-oxo-2-phenyldiazenylpropanenitrile.
What is the SMILES notation for 3-(1-methylindol-3-yl)-3-oxo-2-phenyldiazenylpropanenitrile?
The canonical SMILES for 3-(1-methylindol-3-yl)-3-oxo-2-phenyldiazenylpropanenitrile is Cn1cc(C(=O)C(C#N)/N=N/c2ccccc2)c2ccccc21.
What is the InChIKey of 3-(1-methylindol-3-yl)-3-oxo-2-phenyldiazenylpropanenitrile?
The InChIKey is CGWUJYIWXIJHLS-QZQOTICOSA-N. The full InChI is InChI=1S/C18H14N4O/c1-22-12-15(14-9-5-6-10-17(14)22)18(23)16(11-19)21-20-13-7-3-2-4-8-13/h2-10,12,16H,1H3/b21-20+.
What are the key properties of 3-(1-methylindol-3-yl)-3-oxo-2-phenyldiazenylpropanenitrile?
3-(1-methylindol-3-yl)-3-oxo-2-phenyldiazenylpropanenitrile has a molecular weight of 302.34 g/mol, XLogP of 4.04, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methylindol-3-yl)-3-oxo-2-phenyldiazenylpropanenitrile is sourced from PubChem (CID 123603569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).