3-(4-ethoxy-3-methoxyphenyl)-2-(2-methyl-1H-indole-3-carbonyl)prop-2-enenitrile

C22H20N2O3 — CID 4538642

IUPAC3-(4-ethoxy-3-methoxyphenyl)-2-(2-methyl-1H-indole-3-carbonyl)prop-2-enenitrile
SMILESCCOc1ccc(C=C(C#N)C(=O)c2c(C)[nH]c3ccccc23)cc1OC
InChIInChI=1S/C22H20N2O3/c1-4-27-19-10-9-15(12-20(19)26-3)11-16(13-23)22(25)21-14(2)24-18-8-6-5-7-17(18)21/h5-12,24H,4H2,1-3H3
InChIKeyZMUNDAVSDPQTNP-UHFFFAOYSA-N
MW360.41 g/mol
LogP4.67
Rot. Bonds6

About 3-(4-ethoxy-3-methoxyphenyl)-2-(2-methyl-1H-indole-3-carbonyl)prop-2-enenitrile

3-(4-ethoxy-3-methoxyphenyl)-2-(2-methyl-1H-indole-3-carbonyl)prop-2-enenitrile (PubChem CID 4538642) has the molecular formula C22H20N2O3 and a molecular weight of 360.41 g/mol. Its IUPAC name is 3-(4-ethoxy-3-methoxyphenyl)-2-(2-methyl-1H-indole-3-carbonyl)prop-2-enenitrile.

Molecular Properties

Compound Name3-(4-ethoxy-3-methoxyphenyl)-2-(2-methyl-1H-indole-3-carbonyl)prop-2-enenitrile
PubChem CID4538642
Molecular FormulaC22H20N2O3
Molecular Weight360.41 g/mol
Exact Mass360.15
IUPAC Name3-(4-ethoxy-3-methoxyphenyl)-2-(2-methyl-1H-indole-3-carbonyl)prop-2-enenitrile
SMILESCCOc1ccc(C=C(C#N)C(=O)c2c(C)[nH]c3ccccc23)cc1OC
InChIInChI=1S/C22H20N2O3/c1-4-27-19-10-9-15(12-20(19)26-3)11-16(13-23)22(25)21-14(2)24-18-8-6-5-7-17(18)21/h5-12,24H,4H2,1-3H3
InChIKeyZMUNDAVSDPQTNP-UHFFFAOYSA-N
XLogP4.67
TPSA75.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-2-(2-methyl-1H-indole-3-carbonyl)prop-2-enenitrile
CID 3279362
(E)-3-(3-methoxy-4-propan-2-yloxyphenyl)-2-(2-methyl-1H-indole-3-carbonyl)prop-2-enenitrile
CID 7912468
(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-2-(2-methyl-1H-indole-3-carbonyl)prop-2-enenitrile
CID 7481269
(E)-3-[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-2-(2-methyl-1H-indole-3-carbonyl)prop-2-enenitrile
CID 6061686
[4-[2-cyano-3-(2-methyl-1H-indol-3-yl)-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-methoxybenzoate
CID 3370595
(E)-3-(3-ethoxy-2-methoxyphenyl)-2-(2-methyl-1H-indole-3-carbonyl)prop-2-enenitrile
CID 6213625
ethyl 4-[(E)-2-cyano-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 6213031
3-(3-methoxyphenyl)-2-(2-methyl-1H-indole-3-carbonyl)prop-2-enenitrile
CID 4827524
(E)-2-(2-methyl-1H-indole-3-carbonyl)-3-naphthalen-2-ylprop-2-enenitrile
CID 7912469
(E)-3-(4-butoxyphenyl)-2-(2-methyl-1H-indole-3-carbonyl)prop-2-enenitrile
CID 7971389
2-cyano-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoic acid
CID 2793668
2-cyano-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 4533671

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethoxy-3-methoxyphenyl)-2-(2-methyl-1H-indole-3-carbonyl)prop-2-enenitrile?
The IUPAC name of 3-(4-ethoxy-3-methoxyphenyl)-2-(2-methyl-1H-indole-3-carbonyl)prop-2-enenitrile (CID 4538642) is 3-(4-ethoxy-3-methoxyphenyl)-2-(2-methyl-1H-indole-3-carbonyl)prop-2-enenitrile.
What is the SMILES notation for 3-(4-ethoxy-3-methoxyphenyl)-2-(2-methyl-1H-indole-3-carbonyl)prop-2-enenitrile?
The canonical SMILES for 3-(4-ethoxy-3-methoxyphenyl)-2-(2-methyl-1H-indole-3-carbonyl)prop-2-enenitrile is CCOc1ccc(C=C(C#N)C(=O)c2c(C)[nH]c3ccccc23)cc1OC.
What is the InChIKey of 3-(4-ethoxy-3-methoxyphenyl)-2-(2-methyl-1H-indole-3-carbonyl)prop-2-enenitrile?
The InChIKey is ZMUNDAVSDPQTNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O3/c1-4-27-19-10-9-15(12-20(19)26-3)11-16(13-23)22(25)21-14(2)24-18-8-6-5-7-17(18)21/h5-12,24H,4H2,1-3H3.
What are the key properties of 3-(4-ethoxy-3-methoxyphenyl)-2-(2-methyl-1H-indole-3-carbonyl)prop-2-enenitrile?
3-(4-ethoxy-3-methoxyphenyl)-2-(2-methyl-1H-indole-3-carbonyl)prop-2-enenitrile has a molecular weight of 360.41 g/mol, XLogP of 4.67, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethoxy-3-methoxyphenyl)-2-(2-methyl-1H-indole-3-carbonyl)prop-2-enenitrile is sourced from PubChem (CID 4538642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).