2-(5-methoxy-1H-indol-3-yl)-2-(methylamino)acetonitrile

C12H13N3O — CID 84817572

IUPAC2-(5-methoxy-1H-indol-3-yl)-2-(methylamino)acetonitrile
SMILESCNC(C#N)c1c[nH]c2ccc(OC)cc12
InChIInChI=1S/C12H13N3O/c1-14-12(6-13)10-7-15-11-4-3-8(16-2)5-9(10)11/h3-5,7,12,14-15H,1-2H3
InChIKeyHCICSVLRNMBJLC-UHFFFAOYSA-N
MW215.26 g/mol
LogP1.96
Rot. Bonds3

About 2-(5-methoxy-1H-indol-3-yl)-2-(methylamino)acetonitrile

2-(5-methoxy-1H-indol-3-yl)-2-(methylamino)acetonitrile (PubChem CID 84817572) has the molecular formula C12H13N3O and a molecular weight of 215.26 g/mol. Its IUPAC name is 2-(5-methoxy-1H-indol-3-yl)-2-(methylamino)acetonitrile.

Molecular Properties

Compound Name2-(5-methoxy-1H-indol-3-yl)-2-(methylamino)acetonitrile
PubChem CID84817572
Molecular FormulaC12H13N3O
Molecular Weight215.26 g/mol
Exact Mass215.11
IUPAC Name2-(5-methoxy-1H-indol-3-yl)-2-(methylamino)acetonitrile
SMILESCNC(C#N)c1c[nH]c2ccc(OC)cc12
InChIInChI=1S/C12H13N3O/c1-14-12(6-13)10-7-15-11-4-3-8(16-2)5-9(10)11/h3-5,7,12,14-15H,1-2H3
InChIKeyHCICSVLRNMBJLC-UHFFFAOYSA-N
XLogP1.96
TPSA60.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.26
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(5-methoxy-1H-indol-3-yl)-2-(pyridin-4-ylmethylamino)acetonitrile
CID 84817162
2-(3-ethoxypropylamino)-2-(5-methoxy-1H-indol-3-yl)acetonitrile
CID 84817475
2-(6-bromo-1H-indol-3-yl)-2-(methylamino)acetonitrile
CID 10422893
3-(5-methoxy-1H-indol-3-yl)-N-methylpentan-1-amine
CID 167471942
2-[cyclohexyl(methyl)amino]-2-(5-methoxy-1H-indol-3-yl)acetonitrile
CID 84757207
5-methoxy-3-propan-2-yl-1H-indole;oxalic acid
CID 19389680
(2S)-2-amino-2-(5-methoxy-1H-indol-3-yl)ethanol;hydrochloride
CID 171199760
2-(anilinomethylidene)-3-(5-methoxy-1H-indol-3-yl)butanenitrile
CID 67937071
(1R)-1-(5-methoxy-1H-indol-3-yl)pentan-1-amine
CID 171199728
2-(dimethylamino)-1-(5-methoxy-1H-indol-3-yl)ethanol
CID 166485207
(1R)-1-(5-methoxy-1H-indol-3-yl)pentan-1-amine;hydrochloride
CID 171199729
N-[1-(5-methoxy-1H-indol-3-yl)propyl]propanamide
CID 175009120

Frequently Asked Questions

What is the IUPAC name of 2-(5-methoxy-1H-indol-3-yl)-2-(methylamino)acetonitrile?
The IUPAC name of 2-(5-methoxy-1H-indol-3-yl)-2-(methylamino)acetonitrile (CID 84817572) is 2-(5-methoxy-1H-indol-3-yl)-2-(methylamino)acetonitrile.
What is the SMILES notation for 2-(5-methoxy-1H-indol-3-yl)-2-(methylamino)acetonitrile?
The canonical SMILES for 2-(5-methoxy-1H-indol-3-yl)-2-(methylamino)acetonitrile is CNC(C#N)c1c[nH]c2ccc(OC)cc12.
What is the InChIKey of 2-(5-methoxy-1H-indol-3-yl)-2-(methylamino)acetonitrile?
The InChIKey is HCICSVLRNMBJLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O/c1-14-12(6-13)10-7-15-11-4-3-8(16-2)5-9(10)11/h3-5,7,12,14-15H,1-2H3.
What are the key properties of 2-(5-methoxy-1H-indol-3-yl)-2-(methylamino)acetonitrile?
2-(5-methoxy-1H-indol-3-yl)-2-(methylamino)acetonitrile has a molecular weight of 215.26 g/mol, XLogP of 1.96, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methoxy-1H-indol-3-yl)-2-(methylamino)acetonitrile is sourced from PubChem (CID 84817572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).