(Z)-3-(1H-indol-3-yl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile

C20H18N2O3 — CID 118731373

IUPAC(Z)-3-(1H-indol-3-yl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile
SMILESCOc1cc(/C(C#N)=C/c2c[nH]c3ccccc23)cc(OC)c1OC
InChIInChI=1S/C20H18N2O3/c1-23-18-9-13(10-19(24-2)20(18)25-3)14(11-21)8-15-12-22-17-7-5-4-6-16(15)17/h4-10,12,22H,1-3H3/b14-8+
InChIKeyGSOMPNUIHGDPOV-RIYZIHGNSA-N
MW334.38 g/mol
LogP4.26
Rot. Bonds5

About (Z)-3-(1H-indol-3-yl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile

(Z)-3-(1H-indol-3-yl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile (PubChem CID 118731373) has the molecular formula C20H18N2O3 and a molecular weight of 334.38 g/mol. Its IUPAC name is (Z)-3-(1H-indol-3-yl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-(1H-indol-3-yl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile
PubChem CID118731373
Molecular FormulaC20H18N2O3
Molecular Weight334.38 g/mol
Exact Mass334.13
IUPAC Name(Z)-3-(1H-indol-3-yl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile
SMILESCOc1cc(/C(C#N)=C/c2c[nH]c3ccccc23)cc(OC)c1OC
InChIInChI=1S/C20H18N2O3/c1-23-18-9-13(10-19(24-2)20(18)25-3)14(11-21)8-15-12-22-17-7-5-4-6-16(15)17/h4-10,12,22H,1-3H3/b14-8+
InChIKeyGSOMPNUIHGDPOV-RIYZIHGNSA-N
XLogP4.26
TPSA67.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-(1H-indol-3-yl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile?
The IUPAC name of (Z)-3-(1H-indol-3-yl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile (CID 118731373) is (Z)-3-(1H-indol-3-yl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile.
What is the SMILES notation for (Z)-3-(1H-indol-3-yl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile?
The canonical SMILES for (Z)-3-(1H-indol-3-yl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile is COc1cc(/C(C#N)=C/c2c[nH]c3ccccc23)cc(OC)c1OC.
What is the InChIKey of (Z)-3-(1H-indol-3-yl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile?
The InChIKey is GSOMPNUIHGDPOV-RIYZIHGNSA-N. The full InChI is InChI=1S/C20H18N2O3/c1-23-18-9-13(10-19(24-2)20(18)25-3)14(11-21)8-15-12-22-17-7-5-4-6-16(15)17/h4-10,12,22H,1-3H3/b14-8+.
What are the key properties of (Z)-3-(1H-indol-3-yl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile?
(Z)-3-(1H-indol-3-yl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile has a molecular weight of 334.38 g/mol, XLogP of 4.26, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(1H-indol-3-yl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile is sourced from PubChem (CID 118731373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).