[4-[2-cyano-3-(2,3-dihydroindol-1-yl)-3-oxoprop-1-enyl]-2-methoxyphenyl] 3,4-dimethoxybenzoate

C28H24N2O6 — CID 4532801

IUPAC[4-[2-cyano-3-(2,3-dihydroindol-1-yl)-3-oxoprop-1-enyl]-2-methoxyphenyl] 3,4-dimethoxybenzoate
SMILESCOc1ccc(C(=O)Oc2ccc(C=C(C#N)C(=O)N3CCc4ccccc43)cc2OC)cc1OC
InChIInChI=1S/C28H24N2O6/c1-33-23-11-9-20(16-26(23)35-3)28(32)36-24-10-8-18(15-25(24)34-2)14-21(17-29)27(31)30-13-12-19-6-4-5-7-22(19)30/h4-11,14-16H,12-13H2,1-3H3
InChIKeyQXDOWYPQHKEOKB-UHFFFAOYSA-N
MW484.51 g/mol
LogP4.43
Rot. Bonds7

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

[4-[2-cyano-3-(2,3-dihydroindol-1-yl)-3-oxoprop-1-enyl]-2-methoxyphenyl] 3,4-dimethoxybenzoate (PubChem CID 4532801) has the molecular formula C28H24N2O6 and a molecular weight of 484.51 g/mol. Its IUPAC name is [4-[2-cyano-3-(2,3-dihydroindol-1-yl)-3-oxoprop-1-enyl]-2-methoxyphenyl] 3,4-dimethoxybenzoate.

Molecular Properties

Compound Name[4-[2-cyano-3-(2,3-dihydroindol-1-yl)-3-oxoprop-1-enyl]-2-methoxyphenyl] 3,4-dimethoxybenzoate
PubChem CID4532801
Molecular FormulaC28H24N2O6
Molecular Weight484.51 g/mol
Exact Mass484.16
IUPAC Name[4-[2-cyano-3-(2,3-dihydroindol-1-yl)-3-oxoprop-1-enyl]-2-methoxyphenyl] 3,4-dimethoxybenzoate
SMILESCOc1ccc(C(=O)Oc2ccc(C=C(C#N)C(=O)N3CCc4ccccc43)cc2OC)cc1OC
InChIInChI=1S/C28H24N2O6/c1-33-23-11-9-20(16-26(23)35-3)28(32)36-24-10-8-18(15-25(24)34-2)14-21(17-29)27(31)30-13-12-19-6-4-5-7-22(19)30/h4-11,14-16H,12-13H2,1-3H3
InChIKeyQXDOWYPQHKEOKB-UHFFFAOYSA-N
XLogP4.43
TPSA98.09 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.51
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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
3-[4-[2-(2-chlorophenoxy)ethoxy]-3-methoxyphenyl]-2-(2,3-dihydroindole-1-carbonyl)prop-2-enenitrile
CID 3385178
(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-ethoxyphenyl] 2-chlorobenzoate
CID 4307836
[4-[2-cyano-3-(2,3-dihydroindol-1-yl)-3-oxoprop-1-enyl]-2-ethoxyphenyl] 3-nitrobenzoate
CID 4647235
[4-[(E)-2-cyano-3-morpholin-4-yl-3-oxoprop-1-enyl]-2-methoxyphenyl] 3,4-dimethoxybenzoate
CID 19226593
(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-methoxy-3-oxoprop-1-enyl]-2-methoxyphenyl] 3,4-dimethoxybenzoate
CID 1188775
(Z)-2-(3,4-dihydro-2H-quinoline-1-carbonyl)-3-(3,4-dimethoxyanilino)prop-2-enenitrile
CID 108834661
3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-2-(2,3-dihydroindole-1-carbonyl)prop-2-enenitrile
CID 3948192
2-(2,3-dihydroindole-1-carbonyl)-3-[4-[2-(2,6-dimethylphenoxy)ethoxy]-3-ethoxyphenyl]prop-2-enenitrile
CID 5030377

Frequently Asked Questions

What is the IUPAC name of [4-[2-cyano-3-(2,3-dihydroindol-1-yl)-3-oxoprop-1-enyl]-2-methoxyphenyl] 3,4-dimethoxybenzoate?
The IUPAC name of [4-[2-cyano-3-(2,3-dihydroindol-1-yl)-3-oxoprop-1-enyl]-2-methoxyphenyl] 3,4-dimethoxybenzoate (CID 4532801) is [4-[2-cyano-3-(2,3-dihydroindol-1-yl)-3-oxoprop-1-enyl]-2-methoxyphenyl] 3,4-dimethoxybenzoate.
What is the SMILES notation for [4-[2-cyano-3-(2,3-dihydroindol-1-yl)-3-oxoprop-1-enyl]-2-methoxyphenyl] 3,4-dimethoxybenzoate?
The canonical SMILES for [4-[2-cyano-3-(2,3-dihydroindol-1-yl)-3-oxoprop-1-enyl]-2-methoxyphenyl] 3,4-dimethoxybenzoate is COc1ccc(C(=O)Oc2ccc(C=C(C#N)C(=O)N3CCc4ccccc43)cc2OC)cc1OC.
What is the InChIKey of [4-[2-cyano-3-(2,3-dihydroindol-1-yl)-3-oxoprop-1-enyl]-2-methoxyphenyl] 3,4-dimethoxybenzoate?
The InChIKey is QXDOWYPQHKEOKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N2O6/c1-33-23-11-9-20(16-26(23)35-3)28(32)36-24-10-8-18(15-25(24)34-2)14-21(17-29)27(31)30-13-12-19-6-4-5-7-22(19)30/h4-11,14-16H,12-13H2,1-3H3.
What are the key properties of [4-[2-cyano-3-(2,3-dihydroindol-1-yl)-3-oxoprop-1-enyl]-2-methoxyphenyl] 3,4-dimethoxybenzoate?
[4-[2-cyano-3-(2,3-dihydroindol-1-yl)-3-oxoprop-1-enyl]-2-methoxyphenyl] 3,4-dimethoxybenzoate has a molecular weight of 484.51 g/mol, XLogP of 4.43, 7 rotatable bonds, 0 hydrogen bond donors, and 7 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-methoxyphenyl] 3,4-dimethoxybenzoate is sourced from PubChem (CID 4532801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).