(E)-3-(2-hydroxyphenyl)-2-(1-methylindole-3-carbonyl)prop-2-enenitrile

C19H14N2O2 — CID 90671696

IUPAC(E)-3-(2-hydroxyphenyl)-2-(1-methylindole-3-carbonyl)prop-2-enenitrile
SMILESCn1cc(C(=O)/C(C#N)=C/c2ccccc2O)c2ccccc21
InChIInChI=1S/C19H14N2O2/c1-21-12-16(15-7-3-4-8-17(15)21)19(23)14(11-20)10-13-6-2-5-9-18(13)22/h2-10,12,22H,1H3/b14-10+
InChIKeyXXYXOPJVPIWCFD-GXDHUFHOSA-N
MW302.33 g/mol
LogP3.67
Rot. Bonds3

About (E)-3-(2-hydroxyphenyl)-2-(1-methylindole-3-carbonyl)prop-2-enenitrile

(E)-3-(2-hydroxyphenyl)-2-(1-methylindole-3-carbonyl)prop-2-enenitrile (PubChem CID 90671696) has the molecular formula C19H14N2O2 and a molecular weight of 302.33 g/mol. Its IUPAC name is (E)-3-(2-hydroxyphenyl)-2-(1-methylindole-3-carbonyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(2-hydroxyphenyl)-2-(1-methylindole-3-carbonyl)prop-2-enenitrile
PubChem CID90671696
Molecular FormulaC19H14N2O2
Molecular Weight302.33 g/mol
Exact Mass302.11
IUPAC Name(E)-3-(2-hydroxyphenyl)-2-(1-methylindole-3-carbonyl)prop-2-enenitrile
SMILESCn1cc(C(=O)/C(C#N)=C/c2ccccc2O)c2ccccc21
InChIInChI=1S/C19H14N2O2/c1-21-12-16(15-7-3-4-8-17(15)21)19(23)14(11-20)10-13-6-2-5-9-18(13)22/h2-10,12,22H,1H3/b14-10+
InChIKeyXXYXOPJVPIWCFD-GXDHUFHOSA-N
XLogP3.67
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 53.67
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

(Z)-2-cyano-N-(2-hydroxyphenyl)-3-(1-methylindol-3-yl)prop-2-enamide
CID 729710
2-(1-methylindol-3-yl)-2-oxoacetamide
CID 594179
ethane;2-(1-methylindol-3-yl)-2-oxoacetic acid
CID 91016552
N-(4-chlorophenyl)-2-cyano-3-(1-methylindol-3-yl)prop-2-enamide
CID 3838456
propan-2-yl 2-cyano-3-(2-hydroxyphenyl)prop-2-enoate
CID 139577993
1-methylindole-3-carbothioic S-acid
CID 116918837
(Z)-3-(1-methylindol-3-yl)-2,3-diphenylprop-2-enenitrile
CID 102432423
(E)-3-amino-3-(1-methylindol-3-yl)prop-2-enenitrile
CID 135085316
[3-(1-methylindol-3-yl)-3-oxoprop-1-enylidene]azanide
CID 162417037
(E)-N-(3-bromophenyl)-2-cyano-3-(1-methylindol-3-yl)prop-2-enamide
CID 1366456
1-(1-methylindol-3-yl)-3-phenylpropane-1,2-dione
CID 153181750
2-(1-methylindol-3-yl)acetyl cyanide
CID 71772687

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-hydroxyphenyl)-2-(1-methylindole-3-carbonyl)prop-2-enenitrile?
The IUPAC name of (E)-3-(2-hydroxyphenyl)-2-(1-methylindole-3-carbonyl)prop-2-enenitrile (CID 90671696) is (E)-3-(2-hydroxyphenyl)-2-(1-methylindole-3-carbonyl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-(2-hydroxyphenyl)-2-(1-methylindole-3-carbonyl)prop-2-enenitrile?
The canonical SMILES for (E)-3-(2-hydroxyphenyl)-2-(1-methylindole-3-carbonyl)prop-2-enenitrile is Cn1cc(C(=O)/C(C#N)=C/c2ccccc2O)c2ccccc21.
What is the InChIKey of (E)-3-(2-hydroxyphenyl)-2-(1-methylindole-3-carbonyl)prop-2-enenitrile?
The InChIKey is XXYXOPJVPIWCFD-GXDHUFHOSA-N. The full InChI is InChI=1S/C19H14N2O2/c1-21-12-16(15-7-3-4-8-17(15)21)19(23)14(11-20)10-13-6-2-5-9-18(13)22/h2-10,12,22H,1H3/b14-10+.
What are the key properties of (E)-3-(2-hydroxyphenyl)-2-(1-methylindole-3-carbonyl)prop-2-enenitrile?
(E)-3-(2-hydroxyphenyl)-2-(1-methylindole-3-carbonyl)prop-2-enenitrile has a molecular weight of 302.33 g/mol, XLogP of 3.67, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-hydroxyphenyl)-2-(1-methylindole-3-carbonyl)prop-2-enenitrile is sourced from PubChem (CID 90671696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).