3-[2-(2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)ethyl]-1H-indole-5-carbonitrile

C21H21N3 — CID 46216792

IUPAC3-[2-(2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)ethyl]-1H-indole-5-carbonitrile
SMILESCN1CCc2ccccc2C1CCc1c[nH]c2ccc(C#N)cc12
InChIInChI=1S/C21H21N3/c1-24-11-10-16-4-2-3-5-18(16)21(24)9-7-17-14-23-20-8-6-15(13-22)12-19(17)20/h2-6,8,12,14,21,23H,7,9-11H2,1H3
InChIKeyPQVFTFGHDAAJKQ-UHFFFAOYSA-N
MW315.42 g/mol
LogP4.20
Rot. Bonds3

About 3-[2-(2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)ethyl]-1H-indole-5-carbonitrile

3-[2-(2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)ethyl]-1H-indole-5-carbonitrile (PubChem CID 46216792) has the molecular formula C21H21N3 and a molecular weight of 315.42 g/mol. Its IUPAC name is 3-[2-(2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)ethyl]-1H-indole-5-carbonitrile.

Molecular Properties

Compound Name3-[2-(2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)ethyl]-1H-indole-5-carbonitrile
PubChem CID46216792
Molecular FormulaC21H21N3
Molecular Weight315.42 g/mol
Exact Mass315.17
IUPAC Name3-[2-(2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)ethyl]-1H-indole-5-carbonitrile
SMILESCN1CCc2ccccc2C1CCc1c[nH]c2ccc(C#N)cc12
InChIInChI=1S/C21H21N3/c1-24-11-10-16-4-2-3-5-18(16)21(24)9-7-17-14-23-20-8-6-15(13-22)12-19(17)20/h2-6,8,12,14,21,23H,7,9-11H2,1H3
InChIKeyPQVFTFGHDAAJKQ-UHFFFAOYSA-N
XLogP4.20
TPSA42.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)ethyl]-1H-indole-5-carbonitrile?
The IUPAC name of 3-[2-(2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)ethyl]-1H-indole-5-carbonitrile (CID 46216792) is 3-[2-(2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)ethyl]-1H-indole-5-carbonitrile.
What is the SMILES notation for 3-[2-(2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)ethyl]-1H-indole-5-carbonitrile?
The canonical SMILES for 3-[2-(2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)ethyl]-1H-indole-5-carbonitrile is CN1CCc2ccccc2C1CCc1c[nH]c2ccc(C#N)cc12.
What is the InChIKey of 3-[2-(2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)ethyl]-1H-indole-5-carbonitrile?
The InChIKey is PQVFTFGHDAAJKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3/c1-24-11-10-16-4-2-3-5-18(16)21(24)9-7-17-14-23-20-8-6-15(13-22)12-19(17)20/h2-6,8,12,14,21,23H,7,9-11H2,1H3.
What are the key properties of 3-[2-(2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)ethyl]-1H-indole-5-carbonitrile?
3-[2-(2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)ethyl]-1H-indole-5-carbonitrile has a molecular weight of 315.42 g/mol, XLogP of 4.20, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)ethyl]-1H-indole-5-carbonitrile is sourced from PubChem (CID 46216792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).