1-methyl-5-[1-(2,3,4-trimethoxyphenyl)ethenyl]indole-3-carbonitrile

C21H20N2O3 — CID 71604695

IUPAC1-methyl-5-[1-(2,3,4-trimethoxyphenyl)ethenyl]indole-3-carbonitrile
SMILESC=C(c1ccc2c(c1)c(C#N)cn2C)c1ccc(OC)c(OC)c1OC
InChIInChI=1S/C21H20N2O3/c1-13(16-7-9-19(24-3)21(26-5)20(16)25-4)14-6-8-18-17(10-14)15(11-22)12-23(18)2/h6-10,12H,1H2,2-5H3
InChIKeyWZXHLPKHFIYUSK-UHFFFAOYSA-N
MW348.40 g/mol
LogP4.14
Rot. Bonds5

About 1-methyl-5-[1-(2,3,4-trimethoxyphenyl)ethenyl]indole-3-carbonitrile

1-methyl-5-[1-(2,3,4-trimethoxyphenyl)ethenyl]indole-3-carbonitrile (PubChem CID 71604695) has the molecular formula C21H20N2O3 and a molecular weight of 348.40 g/mol. Its IUPAC name is 1-methyl-5-[1-(2,3,4-trimethoxyphenyl)ethenyl]indole-3-carbonitrile.

Molecular Properties

Compound Name1-methyl-5-[1-(2,3,4-trimethoxyphenyl)ethenyl]indole-3-carbonitrile
PubChem CID71604695
Molecular FormulaC21H20N2O3
Molecular Weight348.40 g/mol
Exact Mass348.15
IUPAC Name1-methyl-5-[1-(2,3,4-trimethoxyphenyl)ethenyl]indole-3-carbonitrile
SMILESC=C(c1ccc2c(c1)c(C#N)cn2C)c1ccc(OC)c(OC)c1OC
InChIInChI=1S/C21H20N2O3/c1-13(16-7-9-19(24-3)21(26-5)20(16)25-4)14-6-8-18-17(10-14)15(11-22)12-23(18)2/h6-10,12H,1H2,2-5H3
InChIKeyWZXHLPKHFIYUSK-UHFFFAOYSA-N
XLogP4.14
TPSA56.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-[1-(2,3,4-trimethoxyphenyl)ethenyl]indole-3-carbonitrile?
The IUPAC name of 1-methyl-5-[1-(2,3,4-trimethoxyphenyl)ethenyl]indole-3-carbonitrile (CID 71604695) is 1-methyl-5-[1-(2,3,4-trimethoxyphenyl)ethenyl]indole-3-carbonitrile.
What is the SMILES notation for 1-methyl-5-[1-(2,3,4-trimethoxyphenyl)ethenyl]indole-3-carbonitrile?
The canonical SMILES for 1-methyl-5-[1-(2,3,4-trimethoxyphenyl)ethenyl]indole-3-carbonitrile is C=C(c1ccc2c(c1)c(C#N)cn2C)c1ccc(OC)c(OC)c1OC.
What is the InChIKey of 1-methyl-5-[1-(2,3,4-trimethoxyphenyl)ethenyl]indole-3-carbonitrile?
The InChIKey is WZXHLPKHFIYUSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O3/c1-13(16-7-9-19(24-3)21(26-5)20(16)25-4)14-6-8-18-17(10-14)15(11-22)12-23(18)2/h6-10,12H,1H2,2-5H3.
What are the key properties of 1-methyl-5-[1-(2,3,4-trimethoxyphenyl)ethenyl]indole-3-carbonitrile?
1-methyl-5-[1-(2,3,4-trimethoxyphenyl)ethenyl]indole-3-carbonitrile has a molecular weight of 348.40 g/mol, XLogP of 4.14, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-[1-(2,3,4-trimethoxyphenyl)ethenyl]indole-3-carbonitrile is sourced from PubChem (CID 71604695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).