1-[(2Z)-2-ethoxyimino-2-(3-phenoxyphenyl)ethyl]-4-methoxyindole-3-carboxylic acid

C26H24N2O5 — CID 87818322

IUPAC1-[(2Z)-2-ethoxyimino-2-(3-phenoxyphenyl)ethyl]-4-methoxyindole-3-carboxylic acid
SMILESCCO/N=C(\Cn1cc(C(=O)O)c2c(OC)cccc21)c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C26H24N2O5/c1-3-32-27-22(18-9-7-12-20(15-18)33-19-10-5-4-6-11-19)17-28-16-21(26(29)30)25-23(28)13-8-14-24(25)31-2/h4-16H,3,17H2,1-2H3,(H,29,30)/b27-22+
InChIKeyDQJDGRVDNURXQV-HPNDGRJYSA-N
MW444.49 g/mol
LogP5.58
Rot. Bonds9

About 1-[(2Z)-2-ethoxyimino-2-(3-phenoxyphenyl)ethyl]-4-methoxyindole-3-carboxylic acid

1-[(2Z)-2-ethoxyimino-2-(3-phenoxyphenyl)ethyl]-4-methoxyindole-3-carboxylic acid (PubChem CID 87818322) has the molecular formula C26H24N2O5 and a molecular weight of 444.49 g/mol. Its IUPAC name is 1-[(2Z)-2-ethoxyimino-2-(3-phenoxyphenyl)ethyl]-4-methoxyindole-3-carboxylic acid.

Molecular Properties

Compound Name1-[(2Z)-2-ethoxyimino-2-(3-phenoxyphenyl)ethyl]-4-methoxyindole-3-carboxylic acid
PubChem CID87818322
Molecular FormulaC26H24N2O5
Molecular Weight444.49 g/mol
Exact Mass444.17
IUPAC Name1-[(2Z)-2-ethoxyimino-2-(3-phenoxyphenyl)ethyl]-4-methoxyindole-3-carboxylic acid
SMILESCCO/N=C(\Cn1cc(C(=O)O)c2c(OC)cccc21)c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C26H24N2O5/c1-3-32-27-22(18-9-7-12-20(15-18)33-19-10-5-4-6-11-19)17-28-16-21(26(29)30)25-23(28)13-8-14-24(25)31-2/h4-16H,3,17H2,1-2H3,(H,29,30)/b27-22+
InChIKeyDQJDGRVDNURXQV-HPNDGRJYSA-N
XLogP5.58
TPSA82.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.49
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

CID 155815
CID 155815
CID 9886917
CID 9886917
CID 44397540
CID 44397540
CID 11493740
CID 11493740
CID 53394099
CID 53394099
CID 91864534
CID 91864534
CID 11670893
CID 11670893
CID 7015846
CID 7015846
CID 16090858
CID 16090858
CID 11508949
CID 11508949
CID 11669478
CID 11669478
CID 146672980
CID 146672980

Frequently Asked Questions

What is the IUPAC name of 1-[(2Z)-2-ethoxyimino-2-(3-phenoxyphenyl)ethyl]-4-methoxyindole-3-carboxylic acid?
The IUPAC name of 1-[(2Z)-2-ethoxyimino-2-(3-phenoxyphenyl)ethyl]-4-methoxyindole-3-carboxylic acid (CID 87818322) is 1-[(2Z)-2-ethoxyimino-2-(3-phenoxyphenyl)ethyl]-4-methoxyindole-3-carboxylic acid.
What is the SMILES notation for 1-[(2Z)-2-ethoxyimino-2-(3-phenoxyphenyl)ethyl]-4-methoxyindole-3-carboxylic acid?
The canonical SMILES for 1-[(2Z)-2-ethoxyimino-2-(3-phenoxyphenyl)ethyl]-4-methoxyindole-3-carboxylic acid is CCO/N=C(\Cn1cc(C(=O)O)c2c(OC)cccc21)c1cccc(Oc2ccccc2)c1.
What is the InChIKey of 1-[(2Z)-2-ethoxyimino-2-(3-phenoxyphenyl)ethyl]-4-methoxyindole-3-carboxylic acid?
The InChIKey is DQJDGRVDNURXQV-HPNDGRJYSA-N. The full InChI is InChI=1S/C26H24N2O5/c1-3-32-27-22(18-9-7-12-20(15-18)33-19-10-5-4-6-11-19)17-28-16-21(26(29)30)25-23(28)13-8-14-24(25)31-2/h4-16H,3,17H2,1-2H3,(H,29,30)/b27-22+.
What are the key properties of 1-[(2Z)-2-ethoxyimino-2-(3-phenoxyphenyl)ethyl]-4-methoxyindole-3-carboxylic acid?
1-[(2Z)-2-ethoxyimino-2-(3-phenoxyphenyl)ethyl]-4-methoxyindole-3-carboxylic acid has a molecular weight of 444.49 g/mol, XLogP of 5.58, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2Z)-2-ethoxyimino-2-(3-phenoxyphenyl)ethyl]-4-methoxyindole-3-carboxylic acid is sourced from PubChem (CID 87818322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).