1-[(2Z)-2-ethoxyimino-2-(3-phenoxyphenyl)ethyl]-5-methoxyindole-3-carboxylic acid

C26H24N2O5 — CID 87816610

IUPAC1-[(2Z)-2-ethoxyimino-2-(3-phenoxyphenyl)ethyl]-5-methoxyindole-3-carboxylic acid
SMILESCCO/N=C(\Cn1cc(C(=O)O)c2cc(OC)ccc21)c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C26H24N2O5/c1-3-32-27-24(18-8-7-11-21(14-18)33-19-9-5-4-6-10-19)17-28-16-23(26(29)30)22-15-20(31-2)12-13-25(22)28/h4-16H,3,17H2,1-2H3,(H,29,30)/b27-24+
InChIKeyOQMPOBJRCIANCR-SOYKGTTHSA-N
MW444.49 g/mol
LogP5.58
Rot. Bonds9

About 1-[(2Z)-2-ethoxyimino-2-(3-phenoxyphenyl)ethyl]-5-methoxyindole-3-carboxylic acid

1-[(2Z)-2-ethoxyimino-2-(3-phenoxyphenyl)ethyl]-5-methoxyindole-3-carboxylic acid (PubChem CID 87816610) 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]-5-methoxyindole-3-carboxylic acid.

Molecular Properties

Compound Name1-[(2Z)-2-ethoxyimino-2-(3-phenoxyphenyl)ethyl]-5-methoxyindole-3-carboxylic acid
PubChem CID87816610
Molecular FormulaC26H24N2O5
Molecular Weight444.49 g/mol
Exact Mass444.17
IUPAC Name1-[(2Z)-2-ethoxyimino-2-(3-phenoxyphenyl)ethyl]-5-methoxyindole-3-carboxylic acid
SMILESCCO/N=C(\Cn1cc(C(=O)O)c2cc(OC)ccc21)c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C26H24N2O5/c1-3-32-27-24(18-8-7-11-21(14-18)33-19-9-5-4-6-10-19)17-28-16-23(26(29)30)22-15-20(31-2)12-13-25(22)28/h4-16H,3,17H2,1-2H3,(H,29,30)/b27-24+
InChIKeyOQMPOBJRCIANCR-SOYKGTTHSA-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

(4-methoxyphenyl)(1-pentyl-1H-indol-3-yl)methanone
CID 56841530
Mecarbinate
CID 616236
Jwh 302
CID 11493740
NM-2201
CID 91864534
1-[3-(4-Decoxyphenoxy)-2-oxopropyl]-3-methoxycarbonylindole-5-carboxylic acid
CID 11670893
Methyl 5-Hydroxy-1H-Indole-3-Carboxylate
CID 14144546
5-(phenylmethoxy)-1H-indole-3-carbaldehyde
CID 81398
FXIa-IN-7
CID 146672980
Ethyl 1-benzyl-5-hydroxy-2-methyl-1H-indole-3-carboxylate
CID 628089
1-[2-(3,4-Dimethoxyphenyl)ethyl]-5-methoxy-2-methylindole-3-carboxylic acid
CID 1082708
3-acetyl-1-(4-ethoxyphenyl)-2-methyl-1H-indol-5-yl acetate
CID 1150669
4-(3-(9H-carbazol-9-yl)-2-hydroxypropoxy)benzoic acid
CID 2771946

Frequently Asked Questions

What is the IUPAC name of 1-[(2Z)-2-ethoxyimino-2-(3-phenoxyphenyl)ethyl]-5-methoxyindole-3-carboxylic acid?
The IUPAC name of 1-[(2Z)-2-ethoxyimino-2-(3-phenoxyphenyl)ethyl]-5-methoxyindole-3-carboxylic acid (CID 87816610) is 1-[(2Z)-2-ethoxyimino-2-(3-phenoxyphenyl)ethyl]-5-methoxyindole-3-carboxylic acid.
What is the SMILES notation for 1-[(2Z)-2-ethoxyimino-2-(3-phenoxyphenyl)ethyl]-5-methoxyindole-3-carboxylic acid?
The canonical SMILES for 1-[(2Z)-2-ethoxyimino-2-(3-phenoxyphenyl)ethyl]-5-methoxyindole-3-carboxylic acid is CCO/N=C(\Cn1cc(C(=O)O)c2cc(OC)ccc21)c1cccc(Oc2ccccc2)c1.
What is the InChIKey of 1-[(2Z)-2-ethoxyimino-2-(3-phenoxyphenyl)ethyl]-5-methoxyindole-3-carboxylic acid?
The InChIKey is OQMPOBJRCIANCR-SOYKGTTHSA-N. The full InChI is InChI=1S/C26H24N2O5/c1-3-32-27-24(18-8-7-11-21(14-18)33-19-9-5-4-6-10-19)17-28-16-23(26(29)30)22-15-20(31-2)12-13-25(22)28/h4-16H,3,17H2,1-2H3,(H,29,30)/b27-24+.
What are the key properties of 1-[(2Z)-2-ethoxyimino-2-(3-phenoxyphenyl)ethyl]-5-methoxyindole-3-carboxylic acid?
1-[(2Z)-2-ethoxyimino-2-(3-phenoxyphenyl)ethyl]-5-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]-5-methoxyindole-3-carboxylic acid is sourced from PubChem (CID 87816610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).