[4-[2-cyano-3-(2,3-dihydroindol-1-yl)-3-oxoprop-1-enyl]-2-ethoxyphenyl] 2-chlorobenzoate

C27H21ClN2O4 — CID 4307836

IUPAC[4-[2-cyano-3-(2,3-dihydroindol-1-yl)-3-oxoprop-1-enyl]-2-ethoxyphenyl] 2-chlorobenzoate
SMILESCCOc1cc(C=C(C#N)C(=O)N2CCc3ccccc32)ccc1OC(=O)c1ccccc1Cl
InChIInChI=1S/C27H21ClN2O4/c1-2-33-25-16-18(11-12-24(25)34-27(32)21-8-4-5-9-22(21)28)15-20(17-29)26(31)30-14-13-19-7-3-6-10-23(19)30/h3-12,15-16H,2,13-14H2,1H3
InChIKeyBTKCAFOCCLJKCM-UHFFFAOYSA-N
MW472.93 g/mol
LogP5.45
Rot. Bonds6

About [4-[2-cyano-3-(2,3-dihydroindol-1-yl)-3-oxoprop-1-enyl]-2-ethoxyphenyl] 2-chlorobenzoate

[4-[2-cyano-3-(2,3-dihydroindol-1-yl)-3-oxoprop-1-enyl]-2-ethoxyphenyl] 2-chlorobenzoate (PubChem CID 4307836) has the molecular formula C27H21ClN2O4 and a molecular weight of 472.93 g/mol. Its IUPAC name is [4-[2-cyano-3-(2,3-dihydroindol-1-yl)-3-oxoprop-1-enyl]-2-ethoxyphenyl] 2-chlorobenzoate.

Molecular Properties

Compound Name[4-[2-cyano-3-(2,3-dihydroindol-1-yl)-3-oxoprop-1-enyl]-2-ethoxyphenyl] 2-chlorobenzoate
PubChem CID4307836
Molecular FormulaC27H21ClN2O4
Molecular Weight472.93 g/mol
Exact Mass472.12
IUPAC Name[4-[2-cyano-3-(2,3-dihydroindol-1-yl)-3-oxoprop-1-enyl]-2-ethoxyphenyl] 2-chlorobenzoate
SMILESCCOc1cc(C=C(C#N)C(=O)N2CCc3ccccc32)ccc1OC(=O)c1ccccc1Cl
InChIInChI=1S/C27H21ClN2O4/c1-2-33-25-16-18(11-12-24(25)34-27(32)21-8-4-5-9-22(21)28)15-20(17-29)26(31)30-14-13-19-7-3-6-10-23(19)30/h3-12,15-16H,2,13-14H2,1H3
InChIKeyBTKCAFOCCLJKCM-UHFFFAOYSA-N
XLogP5.45
TPSA79.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.93
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-[2-cyano-3-(2,3-dihydroindol-1-yl)-3-oxoprop-1-enyl]-2-ethoxyphenyl] 3-nitrobenzoate
CID 4647235
[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-[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
(E)-3-[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-2-(2,3-dihydroindole-1-carbonyl)prop-2-enenitrile
CID 6112509
(E)-2-(2,3-dihydroindole-1-carbonyl)-3-[3-ethoxy-4-[2-(2-prop-2-enylphenoxy)ethoxy]phenyl]prop-2-enenitrile
CID 6138140
(E)-3-[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-2-(2,3-dihydroindole-1-carbonyl)prop-2-enenitrile
CID 6295382
(E)-3-[3-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]-2-(2,3-dihydroindole-1-carbonyl)prop-2-enenitrile
CID 6252353
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)-3-[4-[2-(2-butan-2-ylphenoxy)ethoxy]-3-methoxyphenyl]-2-(2,3-dihydroindole-1-carbonyl)prop-2-enenitrile
CID 6290526
[4-[(E)-2-cyano-3-[(4-methoxyphenyl)methylamino]-3-oxoprop-1-enyl]-2-ethoxyphenyl] 2-chlorobenzoate
CID 17277714

Frequently Asked Questions

What is the IUPAC name of [4-[2-cyano-3-(2,3-dihydroindol-1-yl)-3-oxoprop-1-enyl]-2-ethoxyphenyl] 2-chlorobenzoate?
The IUPAC name of [4-[2-cyano-3-(2,3-dihydroindol-1-yl)-3-oxoprop-1-enyl]-2-ethoxyphenyl] 2-chlorobenzoate (CID 4307836) is [4-[2-cyano-3-(2,3-dihydroindol-1-yl)-3-oxoprop-1-enyl]-2-ethoxyphenyl] 2-chlorobenzoate.
What is the SMILES notation for [4-[2-cyano-3-(2,3-dihydroindol-1-yl)-3-oxoprop-1-enyl]-2-ethoxyphenyl] 2-chlorobenzoate?
The canonical SMILES for [4-[2-cyano-3-(2,3-dihydroindol-1-yl)-3-oxoprop-1-enyl]-2-ethoxyphenyl] 2-chlorobenzoate is CCOc1cc(C=C(C#N)C(=O)N2CCc3ccccc32)ccc1OC(=O)c1ccccc1Cl.
What is the InChIKey of [4-[2-cyano-3-(2,3-dihydroindol-1-yl)-3-oxoprop-1-enyl]-2-ethoxyphenyl] 2-chlorobenzoate?
The InChIKey is BTKCAFOCCLJKCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21ClN2O4/c1-2-33-25-16-18(11-12-24(25)34-27(32)21-8-4-5-9-22(21)28)15-20(17-29)26(31)30-14-13-19-7-3-6-10-23(19)30/h3-12,15-16H,2,13-14H2,1H3.
What are the key properties of [4-[2-cyano-3-(2,3-dihydroindol-1-yl)-3-oxoprop-1-enyl]-2-ethoxyphenyl] 2-chlorobenzoate?
[4-[2-cyano-3-(2,3-dihydroindol-1-yl)-3-oxoprop-1-enyl]-2-ethoxyphenyl] 2-chlorobenzoate has a molecular weight of 472.93 g/mol, XLogP of 5.45, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-cyano-3-(2,3-dihydroindol-1-yl)-3-oxoprop-1-enyl]-2-ethoxyphenyl] 2-chlorobenzoate is sourced from PubChem (CID 4307836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).