3-(1H-indol-5-yl)-4,5-dimethoxybenzonitrile

C17H14N2O2 — CID 39231418

IUPAC3-(1H-indol-5-yl)-4,5-dimethoxybenzonitrile
SMILESCOc1cc(C#N)cc(-c2ccc3[nH]ccc3c2)c1OC
InChIInChI=1S/C17H14N2O2/c1-20-16-8-11(10-18)7-14(17(16)21-2)12-3-4-15-13(9-12)5-6-19-15/h3-9,19H,1-2H3
InChIKeyPZZVEFUHXGNZRU-UHFFFAOYSA-N
MW278.31 g/mol
LogP3.72
Rot. Bonds3

About 3-(1H-indol-5-yl)-4,5-dimethoxybenzonitrile

3-(1H-indol-5-yl)-4,5-dimethoxybenzonitrile (PubChem CID 39231418) has the molecular formula C17H14N2O2 and a molecular weight of 278.31 g/mol. Its IUPAC name is 3-(1H-indol-5-yl)-4,5-dimethoxybenzonitrile.

Molecular Properties

Compound Name3-(1H-indol-5-yl)-4,5-dimethoxybenzonitrile
PubChem CID39231418
Molecular FormulaC17H14N2O2
Molecular Weight278.31 g/mol
Exact Mass278.11
IUPAC Name3-(1H-indol-5-yl)-4,5-dimethoxybenzonitrile
SMILESCOc1cc(C#N)cc(-c2ccc3[nH]ccc3c2)c1OC
InChIInChI=1S/C17H14N2O2/c1-20-16-8-11(10-18)7-14(17(16)21-2)12-3-4-15-13(9-12)5-6-19-15/h3-9,19H,1-2H3
InChIKeyPZZVEFUHXGNZRU-UHFFFAOYSA-N
XLogP3.72
TPSA58.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-(1H-indol-5-yl)-2,3,4-trimethoxybenzoic acid
CID 155912985
2-(1H-indol-5-yl)benzonitrile
CID 21468934
5-[2-(3,4,5-trimethoxyphenyl)ethyl]-1H-indole
CID 66726497
3,4-dimethoxy-5-pyridin-3-ylbenzonitrile
CID 39231339
3-(1H-indol-5-yl)-4-methoxybenzaldehyde
CID 22391514
4-(1H-indol-5-yl)-7-(3,4,5-trimethoxyphenyl)thieno[3,2-c]pyridine
CID 69054288
3,4-dimethoxy-5-(8-methoxyquinolin-5-yl)benzonitrile
CID 39231570
5-[2-(1H-indol-5-yl)phenyl]-1H-indole
CID 102414263
4-amino-5-(1H-indol-5-yl)pyridine-3-carbonitrile
CID 66921057
5-[4-(2-methoxyethoxy)phenyl]-1H-indole
CID 66820304
ethyl 3-[4-hydroxy-3-(1H-indol-5-yl)-5-methoxyphenyl]propanoate
CID 22558987
2-(1H-indol-5-yl)-5-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidine
CID 156775622

Frequently Asked Questions

What is the IUPAC name of 3-(1H-indol-5-yl)-4,5-dimethoxybenzonitrile?
The IUPAC name of 3-(1H-indol-5-yl)-4,5-dimethoxybenzonitrile (CID 39231418) is 3-(1H-indol-5-yl)-4,5-dimethoxybenzonitrile.
What is the SMILES notation for 3-(1H-indol-5-yl)-4,5-dimethoxybenzonitrile?
The canonical SMILES for 3-(1H-indol-5-yl)-4,5-dimethoxybenzonitrile is COc1cc(C#N)cc(-c2ccc3[nH]ccc3c2)c1OC.
What is the InChIKey of 3-(1H-indol-5-yl)-4,5-dimethoxybenzonitrile?
The InChIKey is PZZVEFUHXGNZRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O2/c1-20-16-8-11(10-18)7-14(17(16)21-2)12-3-4-15-13(9-12)5-6-19-15/h3-9,19H,1-2H3.
What are the key properties of 3-(1H-indol-5-yl)-4,5-dimethoxybenzonitrile?
3-(1H-indol-5-yl)-4,5-dimethoxybenzonitrile has a molecular weight of 278.31 g/mol, XLogP of 3.72, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-indol-5-yl)-4,5-dimethoxybenzonitrile is sourced from PubChem (CID 39231418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).