(E)-3-[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-2-(2,3-dihydroindole-1-carbonyl)prop-2-enenitrile

C27H22Cl2N2O3 — CID 6112509

IUPAC(E)-3-[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-2-(2,3-dihydroindole-1-carbonyl)prop-2-enenitrile
SMILESCCOc1cc(/C=C(\C#N)C(=O)N2CCc3ccccc32)cc(Cl)c1OCc1ccccc1Cl
InChIInChI=1S/C27H22Cl2N2O3/c1-2-33-25-15-18(14-23(29)26(25)34-17-20-8-3-5-9-22(20)28)13-21(16-30)27(32)31-12-11-19-7-4-6-10-24(19)31/h3-10,13-15H,2,11-12,17H2,1H3/b21-13+
InChIKeyPQAUEGRYDYLNFZ-FYJGNVAPSA-N
MW493.39 g/mol
LogP6.47
Rot. Bonds7

About (E)-3-[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-2-(2,3-dihydroindole-1-carbonyl)prop-2-enenitrile

(E)-3-[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-2-(2,3-dihydroindole-1-carbonyl)prop-2-enenitrile (PubChem CID 6112509) has the molecular formula C27H22Cl2N2O3 and a molecular weight of 493.39 g/mol. Its IUPAC name is (E)-3-[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-2-(2,3-dihydroindole-1-carbonyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-2-(2,3-dihydroindole-1-carbonyl)prop-2-enenitrile
PubChem CID6112509
Molecular FormulaC27H22Cl2N2O3
Molecular Weight493.39 g/mol
Exact Mass492.10
IUPAC Name(E)-3-[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-2-(2,3-dihydroindole-1-carbonyl)prop-2-enenitrile
SMILESCCOc1cc(/C=C(\C#N)C(=O)N2CCc3ccccc32)cc(Cl)c1OCc1ccccc1Cl
InChIInChI=1S/C27H22Cl2N2O3/c1-2-33-25-15-18(14-23(29)26(25)34-17-20-8-3-5-9-22(20)28)13-21(16-30)27(32)31-12-11-19-7-4-6-10-24(19)31/h3-10,13-15H,2,11-12,17H2,1H3/b21-13+
InChIKeyPQAUEGRYDYLNFZ-FYJGNVAPSA-N
XLogP6.47
TPSA62.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.39
LogP ≤ 56.47
H-Bond Donors ≤ 50
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

(E)-3-[3-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]-2-(2,3-dihydroindole-1-carbonyl)prop-2-enenitrile
CID 6252353
[4-[2-cyano-3-(2,3-dihydroindol-1-yl)-3-oxoprop-1-enyl]-2-ethoxyphenyl] 2-chlorobenzoate
CID 4307836
(E)-3-[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile
CID 126377643
(E)-2-(2,3-dihydroindole-1-carbonyl)-3-[3-ethoxy-4-[2-(2-prop-2-enylphenoxy)ethoxy]phenyl]prop-2-enenitrile
CID 6138140
2-(2,3-dihydroindole-1-carbonyl)-3-[4-[2-(2,6-dimethylphenoxy)ethoxy]-3-ethoxyphenyl]prop-2-enenitrile
CID 5030377
3-[4-[2-(2-chlorophenoxy)ethoxy]-3-methoxyphenyl]-2-(2,3-dihydroindole-1-carbonyl)prop-2-enenitrile
CID 3385178
3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-2-(2,3-dihydroindole-1-carbonyl)prop-2-enenitrile
CID 3948192
(E)-3-[3-chloro-4-[(2-cyanophenyl)methoxy]-5-ethoxyphenyl]-2-cyano-N,N-dimethylprop-2-enamide
CID 1285803
(E)-3-[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-2-(2,3-dihydroindole-1-carbonyl)prop-2-enenitrile
CID 6295382
2-[[2-chloro-4-[(E)-2-cyano-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]-6-methoxyphenoxy]methyl]benzonitrile
CID 126372411
4-[[2-chloro-4-[2-cyano-3-oxo-3-(4-phenylpiperazin-1-yl)prop-1-enyl]-6-ethoxyphenoxy]methyl]benzoic acid
CID 3828726
3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxybenzaldehyde
CID 883200

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-2-(2,3-dihydroindole-1-carbonyl)prop-2-enenitrile?
The IUPAC name of (E)-3-[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-2-(2,3-dihydroindole-1-carbonyl)prop-2-enenitrile (CID 6112509) is (E)-3-[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-2-(2,3-dihydroindole-1-carbonyl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-2-(2,3-dihydroindole-1-carbonyl)prop-2-enenitrile?
The canonical SMILES for (E)-3-[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-2-(2,3-dihydroindole-1-carbonyl)prop-2-enenitrile is CCOc1cc(/C=C(\C#N)C(=O)N2CCc3ccccc32)cc(Cl)c1OCc1ccccc1Cl.
What is the InChIKey of (E)-3-[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-2-(2,3-dihydroindole-1-carbonyl)prop-2-enenitrile?
The InChIKey is PQAUEGRYDYLNFZ-FYJGNVAPSA-N. The full InChI is InChI=1S/C27H22Cl2N2O3/c1-2-33-25-15-18(14-23(29)26(25)34-17-20-8-3-5-9-22(20)28)13-21(16-30)27(32)31-12-11-19-7-4-6-10-24(19)31/h3-10,13-15H,2,11-12,17H2,1H3/b21-13+.
What are the key properties of (E)-3-[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-2-(2,3-dihydroindole-1-carbonyl)prop-2-enenitrile?
(E)-3-[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-2-(2,3-dihydroindole-1-carbonyl)prop-2-enenitrile has a molecular weight of 493.39 g/mol, XLogP of 6.47, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-2-(2,3-dihydroindole-1-carbonyl)prop-2-enenitrile is sourced from PubChem (CID 6112509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).