(E)-2-cyano-3-[1-(4-methoxyphenyl)indol-3-yl]prop-2-enoic acid

C19H14N2O3 — CID 137374797

IUPAC(E)-2-cyano-3-[1-(4-methoxyphenyl)indol-3-yl]prop-2-enoic acid
SMILESCOc1ccc(-n2cc(/C=C(\C#N)C(=O)O)c3ccccc32)cc1
InChIInChI=1S/C19H14N2O3/c1-24-16-8-6-15(7-9-16)21-12-14(10-13(11-20)19(22)23)17-4-2-3-5-18(17)21/h2-10,12H,1H3,(H,22,23)/b13-10+
InChIKeyXFSHMYZMSBCCBN-JLHYYAGUSA-N
MW318.33 g/mol
LogP3.63
Rot. Bonds4

About (E)-2-cyano-3-[1-(4-methoxyphenyl)indol-3-yl]prop-2-enoic acid

(E)-2-cyano-3-[1-(4-methoxyphenyl)indol-3-yl]prop-2-enoic acid (PubChem CID 137374797) has the molecular formula C19H14N2O3 and a molecular weight of 318.33 g/mol. Its IUPAC name is (E)-2-cyano-3-[1-(4-methoxyphenyl)indol-3-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-cyano-3-[1-(4-methoxyphenyl)indol-3-yl]prop-2-enoic acid
PubChem CID137374797
Molecular FormulaC19H14N2O3
Molecular Weight318.33 g/mol
Exact Mass318.10
IUPAC Name(E)-2-cyano-3-[1-(4-methoxyphenyl)indol-3-yl]prop-2-enoic acid
SMILESCOc1ccc(-n2cc(/C=C(\C#N)C(=O)O)c3ccccc32)cc1
InChIInChI=1S/C19H14N2O3/c1-24-16-8-6-15(7-9-16)21-12-14(10-13(11-20)19(22)23)17-4-2-3-5-18(17)21/h2-10,12H,1H3,(H,22,23)/b13-10+
InChIKeyXFSHMYZMSBCCBN-JLHYYAGUSA-N
XLogP3.63
TPSA75.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.33
LogP ≤ 53.63
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'}

Analyze (E)-2-cyano-3-[1-(4-methoxyphenyl)indol-3-yl]prop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoic acid
CID 4583182
(E)-3-[1-[4-(dimethylamino)phenyl]indol-3-yl]-2-methylprop-2-enenitrile
CID 145400832
(E)-2-(1H-indole-3-carbonyl)-3-[1-[(4-methoxyphenyl)methyl]indol-3-yl]prop-2-enenitrile
CID 118715283
3-(2-bromo-5-methoxyphenyl)-2-cyanoprop-2-enoic acid
CID 131855604
(Z)-2-cyano-3-[1-[(2-fluorophenyl)methyl]indol-3-yl]-N-(4-methoxyphenyl)prop-2-enamide
CID 22300098
2-[3-[2-cyano-3-(5-methoxy-2-methylanilino)-3-oxoprop-1-enyl]indol-1-yl]acetic acid
CID 67273619
1-(4-methoxyphenyl)-3-[(1E,3E)-2-(4-methylphenyl)sulfonyl-4-methylsulfanylbuta-1,3-dienyl]indole
CID 11155761
(Z)-2-cyano-3-[1-(cyanomethyl)indol-3-yl]-N-(3-methoxyphenyl)prop-2-enamide
CID 21216119
(Z)-2-cyano-3-[1-[(2-fluorophenyl)methyl]indol-3-yl]-N-[(4-methoxyphenyl)methyl]prop-2-enamide
CID 124646993
(E)-2-cyano-N-cycloheptyl-3-[1-[2-(4-methoxyphenoxy)ethyl]indol-3-yl]prop-2-enamide
CID 21234755
methyl 3-[[3-[2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]indol-1-yl]methyl]benzoate
CID 3944547
(Z)-2-cyano-3-[4-[3,6-di(carbazol-9-yl)carbazol-9-yl]phenyl]prop-2-enoic acid
CID 177404494

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-[1-(4-methoxyphenyl)indol-3-yl]prop-2-enoic acid?
The IUPAC name of (E)-2-cyano-3-[1-(4-methoxyphenyl)indol-3-yl]prop-2-enoic acid (CID 137374797) is (E)-2-cyano-3-[1-(4-methoxyphenyl)indol-3-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-2-cyano-3-[1-(4-methoxyphenyl)indol-3-yl]prop-2-enoic acid?
The canonical SMILES for (E)-2-cyano-3-[1-(4-methoxyphenyl)indol-3-yl]prop-2-enoic acid is COc1ccc(-n2cc(/C=C(\C#N)C(=O)O)c3ccccc32)cc1.
What is the InChIKey of (E)-2-cyano-3-[1-(4-methoxyphenyl)indol-3-yl]prop-2-enoic acid?
The InChIKey is XFSHMYZMSBCCBN-JLHYYAGUSA-N. The full InChI is InChI=1S/C19H14N2O3/c1-24-16-8-6-15(7-9-16)21-12-14(10-13(11-20)19(22)23)17-4-2-3-5-18(17)21/h2-10,12H,1H3,(H,22,23)/b13-10+.
What are the key properties of (E)-2-cyano-3-[1-(4-methoxyphenyl)indol-3-yl]prop-2-enoic acid?
(E)-2-cyano-3-[1-(4-methoxyphenyl)indol-3-yl]prop-2-enoic acid has a molecular weight of 318.33 g/mol, XLogP of 3.63, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-[1-(4-methoxyphenyl)indol-3-yl]prop-2-enoic acid is sourced from PubChem (CID 137374797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).