2-[(5-ethenyl-7-methyl-1H-indol-4-yl)methyl]-1,3-dihydroisoindole-5-carbonitrile

C21H19N3 — CID 90011016

IUPAC2-[(5-ethenyl-7-methyl-1H-indol-4-yl)methyl]-1,3-dihydroisoindole-5-carbonitrile
SMILESC=Cc1cc(C)c2[nH]ccc2c1CN1Cc2ccc(C#N)cc2C1
InChIInChI=1S/C21H19N3/c1-3-16-8-14(2)21-19(6-7-23-21)20(16)13-24-11-17-5-4-15(10-22)9-18(17)12-24/h3-9,23H,1,11-13H2,2H3
InChIKeyPWEYYLBXDPHKPK-UHFFFAOYSA-N
MW313.40 g/mol
LogP4.51
Rot. Bonds3

About 2-[(5-ethenyl-7-methyl-1H-indol-4-yl)methyl]-1,3-dihydroisoindole-5-carbonitrile

2-[(5-ethenyl-7-methyl-1H-indol-4-yl)methyl]-1,3-dihydroisoindole-5-carbonitrile (PubChem CID 90011016) has the molecular formula C21H19N3 and a molecular weight of 313.40 g/mol. Its IUPAC name is 2-[(5-ethenyl-7-methyl-1H-indol-4-yl)methyl]-1,3-dihydroisoindole-5-carbonitrile.

Molecular Properties

Compound Name2-[(5-ethenyl-7-methyl-1H-indol-4-yl)methyl]-1,3-dihydroisoindole-5-carbonitrile
PubChem CID90011016
Molecular FormulaC21H19N3
Molecular Weight313.40 g/mol
Exact Mass313.16
IUPAC Name2-[(5-ethenyl-7-methyl-1H-indol-4-yl)methyl]-1,3-dihydroisoindole-5-carbonitrile
SMILESC=Cc1cc(C)c2[nH]ccc2c1CN1Cc2ccc(C#N)cc2C1
InChIInChI=1S/C21H19N3/c1-3-16-8-14(2)21-19(6-7-23-21)20(16)13-24-11-17-5-4-15(10-22)9-18(17)12-24/h3-9,23H,1,11-13H2,2H3
InChIKeyPWEYYLBXDPHKPK-UHFFFAOYSA-N
XLogP4.51
TPSA42.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-ethenyl-7-methyl-1H-indol-4-yl)methyl]-1,3-dihydroisoindole-5-carbonitrile?
The IUPAC name of 2-[(5-ethenyl-7-methyl-1H-indol-4-yl)methyl]-1,3-dihydroisoindole-5-carbonitrile (CID 90011016) is 2-[(5-ethenyl-7-methyl-1H-indol-4-yl)methyl]-1,3-dihydroisoindole-5-carbonitrile.
What is the SMILES notation for 2-[(5-ethenyl-7-methyl-1H-indol-4-yl)methyl]-1,3-dihydroisoindole-5-carbonitrile?
The canonical SMILES for 2-[(5-ethenyl-7-methyl-1H-indol-4-yl)methyl]-1,3-dihydroisoindole-5-carbonitrile is C=Cc1cc(C)c2[nH]ccc2c1CN1Cc2ccc(C#N)cc2C1.
What is the InChIKey of 2-[(5-ethenyl-7-methyl-1H-indol-4-yl)methyl]-1,3-dihydroisoindole-5-carbonitrile?
The InChIKey is PWEYYLBXDPHKPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3/c1-3-16-8-14(2)21-19(6-7-23-21)20(16)13-24-11-17-5-4-15(10-22)9-18(17)12-24/h3-9,23H,1,11-13H2,2H3.
What are the key properties of 2-[(5-ethenyl-7-methyl-1H-indol-4-yl)methyl]-1,3-dihydroisoindole-5-carbonitrile?
2-[(5-ethenyl-7-methyl-1H-indol-4-yl)methyl]-1,3-dihydroisoindole-5-carbonitrile has a molecular weight of 313.40 g/mol, XLogP of 4.51, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-ethenyl-7-methyl-1H-indol-4-yl)methyl]-1,3-dihydroisoindole-5-carbonitrile is sourced from PubChem (CID 90011016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).