3-[4-[2-(2-chlorophenoxy)ethoxy]-3-methoxyphenyl]-2-(2,3-dihydroindole-1-carbonyl)prop-2-enenitrile

C27H23ClN2O4 — CID 3385178

IUPAC3-[4-[2-(2-chlorophenoxy)ethoxy]-3-methoxyphenyl]-2-(2,3-dihydroindole-1-carbonyl)prop-2-enenitrile
SMILESCOc1cc(C=C(C#N)C(=O)N2CCc3ccccc32)ccc1OCCOc1ccccc1Cl
InChIInChI=1S/C27H23ClN2O4/c1-32-26-17-19(10-11-25(26)34-15-14-33-24-9-5-3-7-22(24)28)16-21(18-29)27(31)30-13-12-20-6-2-4-8-23(20)30/h2-11,16-17H,12-15H2,1H3
InChIKeySAHFGIKAOUYMOV-UHFFFAOYSA-N
MW474.94 g/mol
LogP5.30
Rot. Bonds8

About 3-[4-[2-(2-chlorophenoxy)ethoxy]-3-methoxyphenyl]-2-(2,3-dihydroindole-1-carbonyl)prop-2-enenitrile

3-[4-[2-(2-chlorophenoxy)ethoxy]-3-methoxyphenyl]-2-(2,3-dihydroindole-1-carbonyl)prop-2-enenitrile (PubChem CID 3385178) has the molecular formula C27H23ClN2O4 and a molecular weight of 474.94 g/mol. Its IUPAC name is 3-[4-[2-(2-chlorophenoxy)ethoxy]-3-methoxyphenyl]-2-(2,3-dihydroindole-1-carbonyl)prop-2-enenitrile.

Molecular Properties

Compound Name3-[4-[2-(2-chlorophenoxy)ethoxy]-3-methoxyphenyl]-2-(2,3-dihydroindole-1-carbonyl)prop-2-enenitrile
PubChem CID3385178
Molecular FormulaC27H23ClN2O4
Molecular Weight474.94 g/mol
Exact Mass474.13
IUPAC Name3-[4-[2-(2-chlorophenoxy)ethoxy]-3-methoxyphenyl]-2-(2,3-dihydroindole-1-carbonyl)prop-2-enenitrile
SMILESCOc1cc(C=C(C#N)C(=O)N2CCc3ccccc32)ccc1OCCOc1ccccc1Cl
InChIInChI=1S/C27H23ClN2O4/c1-32-26-17-19(10-11-25(26)34-15-14-33-24-9-5-3-7-22(24)28)16-21(18-29)27(31)30-13-12-20-6-2-4-8-23(20)30/h2-11,16-17H,12-15H2,1H3
InChIKeySAHFGIKAOUYMOV-UHFFFAOYSA-N
XLogP5.30
TPSA71.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.94
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[4-[2-(2-butan-2-ylphenoxy)ethoxy]-3-methoxyphenyl]-2-(2,3-dihydroindole-1-carbonyl)prop-2-enenitrile
CID 6290526
(E)-3-[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-2-(2,3-dihydroindole-1-carbonyl)prop-2-enenitrile
CID 6295382
[4-[2-cyano-3-(2,3-dihydroindol-1-yl)-3-oxoprop-1-enyl]-2-methoxyphenyl] 3,4-dimethoxybenzoate
CID 4532801
2-(2,3-dihydroindole-1-carbonyl)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enenitrile
CID 5137569
(E)-2-(2,3-dihydroindole-1-carbonyl)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enenitrile
CID 6281493
(E)-2-(2,3-dihydroindole-1-carbonyl)-3-[3-ethoxy-4-[2-(2-prop-2-enylphenoxy)ethoxy]phenyl]prop-2-enenitrile
CID 6138140
[4-[2-cyano-3-(2,3-dihydroindol-1-yl)-3-oxoprop-1-enyl]-2-ethoxyphenyl] 2-chlorobenzoate
CID 4307836
2-(2,3-dihydroindole-1-carbonyl)-3-[4-[2-(2,6-dimethylphenoxy)ethoxy]-3-ethoxyphenyl]prop-2-enenitrile
CID 5030377
(E)-3-[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-2-(2,3-dihydroindole-1-carbonyl)prop-2-enenitrile
CID 6112509
3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-2-(2,3-dihydroindole-1-carbonyl)prop-2-enenitrile
CID 3948192
(Z)-2-(3,4-dihydro-2H-quinoline-1-carbonyl)-3-(3,4-dimethoxyanilino)prop-2-enenitrile
CID 108834661
(Z)-3-[4-[3-(2-chlorophenoxy)propoxy]-3-methoxyphenyl]-2-cyano-N-(5-methyl-1,2-oxazol-3-yl)prop-2-enamide
CID 170917420

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(2-chlorophenoxy)ethoxy]-3-methoxyphenyl]-2-(2,3-dihydroindole-1-carbonyl)prop-2-enenitrile?
The IUPAC name of 3-[4-[2-(2-chlorophenoxy)ethoxy]-3-methoxyphenyl]-2-(2,3-dihydroindole-1-carbonyl)prop-2-enenitrile (CID 3385178) is 3-[4-[2-(2-chlorophenoxy)ethoxy]-3-methoxyphenyl]-2-(2,3-dihydroindole-1-carbonyl)prop-2-enenitrile.
What is the SMILES notation for 3-[4-[2-(2-chlorophenoxy)ethoxy]-3-methoxyphenyl]-2-(2,3-dihydroindole-1-carbonyl)prop-2-enenitrile?
The canonical SMILES for 3-[4-[2-(2-chlorophenoxy)ethoxy]-3-methoxyphenyl]-2-(2,3-dihydroindole-1-carbonyl)prop-2-enenitrile is COc1cc(C=C(C#N)C(=O)N2CCc3ccccc32)ccc1OCCOc1ccccc1Cl.
What is the InChIKey of 3-[4-[2-(2-chlorophenoxy)ethoxy]-3-methoxyphenyl]-2-(2,3-dihydroindole-1-carbonyl)prop-2-enenitrile?
The InChIKey is SAHFGIKAOUYMOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClN2O4/c1-32-26-17-19(10-11-25(26)34-15-14-33-24-9-5-3-7-22(24)28)16-21(18-29)27(31)30-13-12-20-6-2-4-8-23(20)30/h2-11,16-17H,12-15H2,1H3.
What are the key properties of 3-[4-[2-(2-chlorophenoxy)ethoxy]-3-methoxyphenyl]-2-(2,3-dihydroindole-1-carbonyl)prop-2-enenitrile?
3-[4-[2-(2-chlorophenoxy)ethoxy]-3-methoxyphenyl]-2-(2,3-dihydroindole-1-carbonyl)prop-2-enenitrile has a molecular weight of 474.94 g/mol, XLogP of 5.30, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(2-chlorophenoxy)ethoxy]-3-methoxyphenyl]-2-(2,3-dihydroindole-1-carbonyl)prop-2-enenitrile is sourced from PubChem (CID 3385178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).