2-(anilinomethylidene)-3-(1H-indol-3-yl)butanenitrile

C19H17N3 — CID 67936947

IUPAC2-(anilinomethylidene)-3-(1H-indol-3-yl)butanenitrile
SMILESCC(C(C#N)=CNc1ccccc1)c1c[nH]c2ccccc12
InChIInChI=1S/C19H17N3/c1-14(18-13-22-19-10-6-5-9-17(18)19)15(11-20)12-21-16-7-3-2-4-8-16/h2-10,12-14,21-22H,1H3
InChIKeyNTGLVAPBLXMQLG-UHFFFAOYSA-N
MW287.37 g/mol
LogP4.79
Rot. Bonds4

About 2-(anilinomethylidene)-3-(1H-indol-3-yl)butanenitrile

2-(anilinomethylidene)-3-(1H-indol-3-yl)butanenitrile (PubChem CID 67936947) has the molecular formula C19H17N3 and a molecular weight of 287.37 g/mol. Its IUPAC name is 2-(anilinomethylidene)-3-(1H-indol-3-yl)butanenitrile.

Molecular Properties

Compound Name2-(anilinomethylidene)-3-(1H-indol-3-yl)butanenitrile
PubChem CID67936947
Molecular FormulaC19H17N3
Molecular Weight287.37 g/mol
Exact Mass287.14
IUPAC Name2-(anilinomethylidene)-3-(1H-indol-3-yl)butanenitrile
SMILESCC(C(C#N)=CNc1ccccc1)c1c[nH]c2ccccc12
InChIInChI=1S/C19H17N3/c1-14(18-13-22-19-10-6-5-9-17(18)19)15(11-20)12-21-16-7-3-2-4-8-16/h2-10,12-14,21-22H,1H3
InChIKeyNTGLVAPBLXMQLG-UHFFFAOYSA-N
XLogP4.79
TPSA51.61 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.37
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(anilinomethylidene)-3-(5-methoxy-1H-indol-3-yl)butanenitrile
CID 67937071
(3R)-3-(1H-indol-3-yl)-2-oxobutanoic acid
CID 118796912
O-methyl 2-(1H-indol-3-yl)propanethioate
CID 175999824
3-propan-2-yl-1H-indole
CID 12534824
2-[amino(1H-indol-3-yl)methyl]-3-methylbutanenitrile
CID 116946345
2-(1H-indol-3-yl)-N',N'-dimethylpropanehydrazide
CID 116848099
(2S,3S)-3-(1H-indol-3-yl)butan-2-ol
CID 130705083
2-(1H-indol-3-yl)-4-methylpentanoic acid
CID 83644825
3-amino-3-(1H-indol-3-yl)-N,2-dimethylpropanamide
CID 59878227
1-(1H-indol-3-yl)-2-methylbut-3-en-1-ol
CID 10631907
3-[(E)-5-methylhex-3-en-2-yl]-1H-indole
CID 102097534
2-[[cyano(1H-indol-3-yl)methyl]amino]acetic acid
CID 84816490

Frequently Asked Questions

What is the IUPAC name of 2-(anilinomethylidene)-3-(1H-indol-3-yl)butanenitrile?
The IUPAC name of 2-(anilinomethylidene)-3-(1H-indol-3-yl)butanenitrile (CID 67936947) is 2-(anilinomethylidene)-3-(1H-indol-3-yl)butanenitrile.
What is the SMILES notation for 2-(anilinomethylidene)-3-(1H-indol-3-yl)butanenitrile?
The canonical SMILES for 2-(anilinomethylidene)-3-(1H-indol-3-yl)butanenitrile is CC(C(C#N)=CNc1ccccc1)c1c[nH]c2ccccc12.
What is the InChIKey of 2-(anilinomethylidene)-3-(1H-indol-3-yl)butanenitrile?
The InChIKey is NTGLVAPBLXMQLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3/c1-14(18-13-22-19-10-6-5-9-17(18)19)15(11-20)12-21-16-7-3-2-4-8-16/h2-10,12-14,21-22H,1H3.
What are the key properties of 2-(anilinomethylidene)-3-(1H-indol-3-yl)butanenitrile?
2-(anilinomethylidene)-3-(1H-indol-3-yl)butanenitrile has a molecular weight of 287.37 g/mol, XLogP of 4.79, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(anilinomethylidene)-3-(1H-indol-3-yl)butanenitrile is sourced from PubChem (CID 67936947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).