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

C27H21N3O6 — CID 4647235

IUPAC[4-[2-cyano-3-(2,3-dihydroindol-1-yl)-3-oxoprop-1-enyl]-2-ethoxyphenyl] 3-nitrobenzoate
SMILESCCOc1cc(C=C(C#N)C(=O)N2CCc3ccccc32)ccc1OC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C27H21N3O6/c1-2-35-25-15-18(10-11-24(25)36-27(32)20-7-5-8-22(16-20)30(33)34)14-21(17-28)26(31)29-13-12-19-6-3-4-9-23(19)29/h3-11,14-16H,2,12-13H2,1H3
InChIKeyRGAMVLIGKYSSBQ-UHFFFAOYSA-N
MW483.48 g/mol
LogP4.71
Rot. Bonds7

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

[4-[2-cyano-3-(2,3-dihydroindol-1-yl)-3-oxoprop-1-enyl]-2-ethoxyphenyl] 3-nitrobenzoate (PubChem CID 4647235) has the molecular formula C27H21N3O6 and a molecular weight of 483.48 g/mol. Its IUPAC name is [4-[2-cyano-3-(2,3-dihydroindol-1-yl)-3-oxoprop-1-enyl]-2-ethoxyphenyl] 3-nitrobenzoate.

Molecular Properties

Compound Name[4-[2-cyano-3-(2,3-dihydroindol-1-yl)-3-oxoprop-1-enyl]-2-ethoxyphenyl] 3-nitrobenzoate
PubChem CID4647235
Molecular FormulaC27H21N3O6
Molecular Weight483.48 g/mol
Exact Mass483.14
IUPAC Name[4-[2-cyano-3-(2,3-dihydroindol-1-yl)-3-oxoprop-1-enyl]-2-ethoxyphenyl] 3-nitrobenzoate
SMILESCCOc1cc(C=C(C#N)C(=O)N2CCc3ccccc32)ccc1OC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C27H21N3O6/c1-2-35-25-15-18(10-11-24(25)36-27(32)20-7-5-8-22(16-20)30(33)34)14-21(17-28)26(31)29-13-12-19-6-3-4-9-23(19)29/h3-11,14-16H,2,12-13H2,1H3
InChIKeyRGAMVLIGKYSSBQ-UHFFFAOYSA-N
XLogP4.71
TPSA122.77 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.48
LogP ≤ 54.71
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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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] 2-chlorobenzoate
CID 4307836
[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
(E)-2-(2,3-dihydroindole-1-carbonyl)-3-[3-ethoxy-4-[2-(2-prop-2-enylphenoxy)ethoxy]phenyl]prop-2-enenitrile
CID 6138140
[2-ethoxy-4-(hydroxyiminomethyl)phenyl] 3-nitrobenzoate
CID 880965
(E)-3-(3-ethoxy-4-propan-2-yloxyphenyl)-2-(3-nitrobenzoyl)prop-2-enenitrile
CID 6038465
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
3-[4-[2-(2-chlorophenoxy)ethoxy]-3-methoxyphenyl]-2-(2,3-dihydroindole-1-carbonyl)prop-2-enenitrile
CID 3385178
2-benzoyl-3-[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enenitrile
CID 4036263
(E)-3-[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-2-(2,3-dihydroindole-1-carbonyl)prop-2-enenitrile
CID 6295382

Frequently Asked Questions

What is the IUPAC name of [4-[2-cyano-3-(2,3-dihydroindol-1-yl)-3-oxoprop-1-enyl]-2-ethoxyphenyl] 3-nitrobenzoate?
The IUPAC name of [4-[2-cyano-3-(2,3-dihydroindol-1-yl)-3-oxoprop-1-enyl]-2-ethoxyphenyl] 3-nitrobenzoate (CID 4647235) is [4-[2-cyano-3-(2,3-dihydroindol-1-yl)-3-oxoprop-1-enyl]-2-ethoxyphenyl] 3-nitrobenzoate.
What is the SMILES notation for [4-[2-cyano-3-(2,3-dihydroindol-1-yl)-3-oxoprop-1-enyl]-2-ethoxyphenyl] 3-nitrobenzoate?
The canonical SMILES for [4-[2-cyano-3-(2,3-dihydroindol-1-yl)-3-oxoprop-1-enyl]-2-ethoxyphenyl] 3-nitrobenzoate is CCOc1cc(C=C(C#N)C(=O)N2CCc3ccccc32)ccc1OC(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of [4-[2-cyano-3-(2,3-dihydroindol-1-yl)-3-oxoprop-1-enyl]-2-ethoxyphenyl] 3-nitrobenzoate?
The InChIKey is RGAMVLIGKYSSBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21N3O6/c1-2-35-25-15-18(10-11-24(25)36-27(32)20-7-5-8-22(16-20)30(33)34)14-21(17-28)26(31)29-13-12-19-6-3-4-9-23(19)29/h3-11,14-16H,2,12-13H2,1H3.
What are the key properties of [4-[2-cyano-3-(2,3-dihydroindol-1-yl)-3-oxoprop-1-enyl]-2-ethoxyphenyl] 3-nitrobenzoate?
[4-[2-cyano-3-(2,3-dihydroindol-1-yl)-3-oxoprop-1-enyl]-2-ethoxyphenyl] 3-nitrobenzoate has a molecular weight of 483.48 g/mol, XLogP of 4.71, 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-ethoxyphenyl] 3-nitrobenzoate is sourced from PubChem (CID 4647235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).