2-[2-(2,3-dihydro-1H-inden-5-yl)-1H-isoquinolin-1-yl]acetonitrile

C20H18N2 — CID 101400760

IUPAC2-[2-(2,3-dihydro-1H-inden-5-yl)-1H-isoquinolin-1-yl]acetonitrile
SMILESN#CCC1c2ccccc2C=CN1c1ccc2c(c1)CCC2
InChIInChI=1S/C20H18N2/c21-12-10-20-19-7-2-1-4-16(19)11-13-22(20)18-9-8-15-5-3-6-17(15)14-18/h1-2,4,7-9,11,13-14,20H,3,5-6,10H2
InChIKeyVAXDALSQTGNWRJ-UHFFFAOYSA-N
MW286.38 g/mol
LogP4.62
Rot. Bonds2

About 2-[2-(2,3-dihydro-1H-inden-5-yl)-1H-isoquinolin-1-yl]acetonitrile

2-[2-(2,3-dihydro-1H-inden-5-yl)-1H-isoquinolin-1-yl]acetonitrile (PubChem CID 101400760) has the molecular formula C20H18N2 and a molecular weight of 286.38 g/mol. Its IUPAC name is 2-[2-(2,3-dihydro-1H-inden-5-yl)-1H-isoquinolin-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[2-(2,3-dihydro-1H-inden-5-yl)-1H-isoquinolin-1-yl]acetonitrile
PubChem CID101400760
Molecular FormulaC20H18N2
Molecular Weight286.38 g/mol
Exact Mass286.15
IUPAC Name2-[2-(2,3-dihydro-1H-inden-5-yl)-1H-isoquinolin-1-yl]acetonitrile
SMILESN#CCC1c2ccccc2C=CN1c1ccc2c(c1)CCC2
InChIInChI=1S/C20H18N2/c21-12-10-20-19-7-2-1-4-16(19)11-13-22(20)18-9-8-15-5-3-6-17(15)14-18/h1-2,4,7-9,11,13-14,20H,3,5-6,10H2
InChIKeyVAXDALSQTGNWRJ-UHFFFAOYSA-N
XLogP4.62
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,3-dihydro-1H-inden-5-yl)-1H-isoquinolin-1-yl]acetonitrile?
The IUPAC name of 2-[2-(2,3-dihydro-1H-inden-5-yl)-1H-isoquinolin-1-yl]acetonitrile (CID 101400760) is 2-[2-(2,3-dihydro-1H-inden-5-yl)-1H-isoquinolin-1-yl]acetonitrile.
What is the SMILES notation for 2-[2-(2,3-dihydro-1H-inden-5-yl)-1H-isoquinolin-1-yl]acetonitrile?
The canonical SMILES for 2-[2-(2,3-dihydro-1H-inden-5-yl)-1H-isoquinolin-1-yl]acetonitrile is N#CCC1c2ccccc2C=CN1c1ccc2c(c1)CCC2.
What is the InChIKey of 2-[2-(2,3-dihydro-1H-inden-5-yl)-1H-isoquinolin-1-yl]acetonitrile?
The InChIKey is VAXDALSQTGNWRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2/c21-12-10-20-19-7-2-1-4-16(19)11-13-22(20)18-9-8-15-5-3-6-17(15)14-18/h1-2,4,7-9,11,13-14,20H,3,5-6,10H2.
What are the key properties of 2-[2-(2,3-dihydro-1H-inden-5-yl)-1H-isoquinolin-1-yl]acetonitrile?
2-[2-(2,3-dihydro-1H-inden-5-yl)-1H-isoquinolin-1-yl]acetonitrile has a molecular weight of 286.38 g/mol, XLogP of 4.62, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,3-dihydro-1H-inden-5-yl)-1H-isoquinolin-1-yl]acetonitrile is sourced from PubChem (CID 101400760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).