4-(4-amino-4,5,6,7-tetrahydroindol-1-yl)-3-methoxybenzonitrile

C16H17N3O — CID 104850009

IUPAC4-(4-amino-4,5,6,7-tetrahydroindol-1-yl)-3-methoxybenzonitrile
SMILESCOc1cc(C#N)ccc1-n1ccc2c1CCCC2N
InChIInChI=1S/C16H17N3O/c1-20-16-9-11(10-17)5-6-15(16)19-8-7-12-13(18)3-2-4-14(12)19/h5-9,13H,2-4,18H2,1H3
InChIKeyHOZCKKZVGWYOLV-UHFFFAOYSA-N
MW267.33 g/mol
LogP2.69
Rot. Bonds2

About 4-(4-amino-4,5,6,7-tetrahydroindol-1-yl)-3-methoxybenzonitrile

4-(4-amino-4,5,6,7-tetrahydroindol-1-yl)-3-methoxybenzonitrile (PubChem CID 104850009) has the molecular formula C16H17N3O and a molecular weight of 267.33 g/mol. Its IUPAC name is 4-(4-amino-4,5,6,7-tetrahydroindol-1-yl)-3-methoxybenzonitrile.

Molecular Properties

Compound Name4-(4-amino-4,5,6,7-tetrahydroindol-1-yl)-3-methoxybenzonitrile
PubChem CID104850009
Molecular FormulaC16H17N3O
Molecular Weight267.33 g/mol
Exact Mass267.14
IUPAC Name4-(4-amino-4,5,6,7-tetrahydroindol-1-yl)-3-methoxybenzonitrile
SMILESCOc1cc(C#N)ccc1-n1ccc2c1CCCC2N
InChIInChI=1S/C16H17N3O/c1-20-16-9-11(10-17)5-6-15(16)19-8-7-12-13(18)3-2-4-14(12)19/h5-9,13H,2-4,18H2,1H3
InChIKeyHOZCKKZVGWYOLV-UHFFFAOYSA-N
XLogP2.69
TPSA63.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2,4-dibromophenyl)-4,5,6,7-tetrahydroindol-4-amine
CID 63464844
3-methoxy-4-(4-methylpiperidin-1-yl)benzonitrile
CID 113460391
3-methoxy-4-(3-methylazetidin-1-yl)benzonitrile
CID 104849244
1-(3,4,5-trifluorophenyl)-4,5,6,7-tetrahydroindol-4-amine
CID 62812939
1-[(2,4-dimethoxyphenyl)methyl]-4,5,6,7-tetrahydroindol-4-amine
CID 63362626
1-pyrimidin-2-yl-4,5,6,7-tetrahydroindol-4-amine
CID 114389245
4-(3,5-dioxothiomorpholin-4-yl)-3-methoxybenzonitrile
CID 104849274
4-hydrazinyl-3-methoxybenzonitrile
CID 53404328
4-hydrazinyl-3-methoxybenzonitrile;hydrochloride
CID 53404327
4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-3-methoxybenzonitrile
CID 104849281
3-methoxy-4-(piperidin-3-ylamino)benzonitrile
CID 104848330
4-[(3-cyclopropylcyclohexyl)amino]-3-methoxybenzonitrile
CID 104848126

Frequently Asked Questions

What is the IUPAC name of 4-(4-amino-4,5,6,7-tetrahydroindol-1-yl)-3-methoxybenzonitrile?
The IUPAC name of 4-(4-amino-4,5,6,7-tetrahydroindol-1-yl)-3-methoxybenzonitrile (CID 104850009) is 4-(4-amino-4,5,6,7-tetrahydroindol-1-yl)-3-methoxybenzonitrile.
What is the SMILES notation for 4-(4-amino-4,5,6,7-tetrahydroindol-1-yl)-3-methoxybenzonitrile?
The canonical SMILES for 4-(4-amino-4,5,6,7-tetrahydroindol-1-yl)-3-methoxybenzonitrile is COc1cc(C#N)ccc1-n1ccc2c1CCCC2N.
What is the InChIKey of 4-(4-amino-4,5,6,7-tetrahydroindol-1-yl)-3-methoxybenzonitrile?
The InChIKey is HOZCKKZVGWYOLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O/c1-20-16-9-11(10-17)5-6-15(16)19-8-7-12-13(18)3-2-4-14(12)19/h5-9,13H,2-4,18H2,1H3.
What are the key properties of 4-(4-amino-4,5,6,7-tetrahydroindol-1-yl)-3-methoxybenzonitrile?
4-(4-amino-4,5,6,7-tetrahydroindol-1-yl)-3-methoxybenzonitrile has a molecular weight of 267.33 g/mol, XLogP of 2.69, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-amino-4,5,6,7-tetrahydroindol-1-yl)-3-methoxybenzonitrile is sourced from PubChem (CID 104850009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).