ethyl 2-[4-[[(Z)-1,2-dihydroindol-3-ylidene(phenyl)methyl]amino]phenoxy]acetate

C25H24N2O3 — CID 141020011

IUPACethyl 2-[4-[[(Z)-1,2-dihydroindol-3-ylidene(phenyl)methyl]amino]phenoxy]acetate
SMILESCCOC(=O)COc1ccc(N/C(=C2\CNc3ccccc32)c2ccccc2)cc1
InChIInChI=1S/C25H24N2O3/c1-2-29-24(28)17-30-20-14-12-19(13-15-20)27-25(18-8-4-3-5-9-18)22-16-26-23-11-7-6-10-21(22)23/h3-15,26-27H,2,16-17H2,1H3/b25-22+
InChIKeyKHVNHZPTIFWMES-YYDJUVGSSA-N
MW400.48 g/mol
LogP5.03
Rot. Bonds7

About ethyl 2-[4-[[(Z)-1,2-dihydroindol-3-ylidene(phenyl)methyl]amino]phenoxy]acetate

ethyl 2-[4-[[(Z)-1,2-dihydroindol-3-ylidene(phenyl)methyl]amino]phenoxy]acetate (PubChem CID 141020011) has the molecular formula C25H24N2O3 and a molecular weight of 400.48 g/mol. Its IUPAC name is ethyl 2-[4-[[(Z)-1,2-dihydroindol-3-ylidene(phenyl)methyl]amino]phenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[[(Z)-1,2-dihydroindol-3-ylidene(phenyl)methyl]amino]phenoxy]acetate
PubChem CID141020011
Molecular FormulaC25H24N2O3
Molecular Weight400.48 g/mol
Exact Mass400.18
IUPAC Nameethyl 2-[4-[[(Z)-1,2-dihydroindol-3-ylidene(phenyl)methyl]amino]phenoxy]acetate
SMILESCCOC(=O)COc1ccc(N/C(=C2\CNc3ccccc32)c2ccccc2)cc1
InChIInChI=1S/C25H24N2O3/c1-2-29-24(28)17-30-20-14-12-19(13-15-20)27-25(18-8-4-3-5-9-18)22-16-26-23-11-7-6-10-21(22)23/h3-15,26-27H,2,16-17H2,1H3/b25-22+
InChIKeyKHVNHZPTIFWMES-YYDJUVGSSA-N
XLogP5.03
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.48
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-1,2-dihydroindol-3-ylidene(phenyl)methyl]-4-[2-(dimethylamino)ethoxy]aniline
CID 141019971
ethyl 2-[4-(2,2-diphenylpropanoylamino)phenoxy]acetate
CID 100781586
ethyl 2-[4-[2-(4-bromophenyl)-1,2-diphenylethenyl]phenoxy]acetate
CID 141454766
ethyl 2-[4-(dimethylcarbamoylamino)phenoxy]acetate
CID 23823192
ethyl 2-[4-(ethylamino)phenoxy]acetate
CID 69220443
ethyl 2-[4-[(2,2,2-trichloroacetyl)amino]phenoxy]acetate
CID 2725562
ethyl 2-[4-(benzenesulfonamido)phenoxy]acetate
CID 23470984
ethyl 2-[4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonylamino)phenoxy]acetate
CID 69222609
ethyl 4-(4-acetamidophenoxy)-3-oxobutanoate
CID 60643861
ethyl 2-[4-[[(5S)-5-methyl-1,1-dioxo-2-phenyl-1,2-thiazolidine-5-carbonyl]amino]phenoxy]acetate
CID 100783577
[2-(4-fluoroanilino)-2-oxoethyl] 2-phenoxyacetate
CID 2485751
[2-(4-acetylanilino)-2-oxoethyl] 2-(4-ethoxyphenoxy)acetate
CID 7606394

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[[(Z)-1,2-dihydroindol-3-ylidene(phenyl)methyl]amino]phenoxy]acetate?
The IUPAC name of ethyl 2-[4-[[(Z)-1,2-dihydroindol-3-ylidene(phenyl)methyl]amino]phenoxy]acetate (CID 141020011) is ethyl 2-[4-[[(Z)-1,2-dihydroindol-3-ylidene(phenyl)methyl]amino]phenoxy]acetate.
What is the SMILES notation for ethyl 2-[4-[[(Z)-1,2-dihydroindol-3-ylidene(phenyl)methyl]amino]phenoxy]acetate?
The canonical SMILES for ethyl 2-[4-[[(Z)-1,2-dihydroindol-3-ylidene(phenyl)methyl]amino]phenoxy]acetate is CCOC(=O)COc1ccc(N/C(=C2\CNc3ccccc32)c2ccccc2)cc1.
What is the InChIKey of ethyl 2-[4-[[(Z)-1,2-dihydroindol-3-ylidene(phenyl)methyl]amino]phenoxy]acetate?
The InChIKey is KHVNHZPTIFWMES-YYDJUVGSSA-N. The full InChI is InChI=1S/C25H24N2O3/c1-2-29-24(28)17-30-20-14-12-19(13-15-20)27-25(18-8-4-3-5-9-18)22-16-26-23-11-7-6-10-21(22)23/h3-15,26-27H,2,16-17H2,1H3/b25-22+.
What are the key properties of ethyl 2-[4-[[(Z)-1,2-dihydroindol-3-ylidene(phenyl)methyl]amino]phenoxy]acetate?
ethyl 2-[4-[[(Z)-1,2-dihydroindol-3-ylidene(phenyl)methyl]amino]phenoxy]acetate has a molecular weight of 400.48 g/mol, XLogP of 5.03, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[[(Z)-1,2-dihydroindol-3-ylidene(phenyl)methyl]amino]phenoxy]acetate is sourced from PubChem (CID 141020011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).