[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] (E)-3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enoate

C30H23N3O4 — CID 2402048

IUPAC[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] (E)-3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enoate
SMILESO=C(/C=C/c1cn(-c2ccccc2)nc1-c1cc2ccccc2o1)OCC(=O)N1CCc2ccccc21
InChIInChI=1S/C30H23N3O4/c34-28(32-17-16-21-8-4-6-12-25(21)32)20-36-29(35)15-14-23-19-33(24-10-2-1-3-11-24)31-30(23)27-18-22-9-5-7-13-26(22)37-27/h1-15,18-19H,16-17,20H2/b15-14+
InChIKeyIXPDIZZXHHKIKR-CCEZHUSRSA-N
MW489.53 g/mol
LogP5.43
Rot. Bonds6

About [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] (E)-3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enoate

[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] (E)-3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enoate (PubChem CID 2402048) has the molecular formula C30H23N3O4 and a molecular weight of 489.53 g/mol. Its IUPAC name is [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] (E)-3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enoate.

Molecular Properties

Compound Name[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] (E)-3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enoate
PubChem CID2402048
Molecular FormulaC30H23N3O4
Molecular Weight489.53 g/mol
Exact Mass489.17
IUPAC Name[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] (E)-3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enoate
SMILESO=C(/C=C/c1cn(-c2ccccc2)nc1-c1cc2ccccc2o1)OCC(=O)N1CCc2ccccc21
InChIInChI=1S/C30H23N3O4/c34-28(32-17-16-21-8-4-6-12-25(21)32)20-36-29(35)15-14-23-19-33(24-10-2-1-3-11-24)31-30(23)27-18-22-9-5-7-13-26(22)37-27/h1-15,18-19H,16-17,20H2/b15-14+
InChIKeyIXPDIZZXHHKIKR-CCEZHUSRSA-N
XLogP5.43
TPSA77.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.53
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 4214613
[2-(N-methylanilino)-2-oxoethyl] 3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 3896705
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl (Z)-3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 92967343
[2-(1H-indol-3-yl)-2-oxoethyl] 3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 5028024
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 5026232
[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 3413145
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 71953788
(Z)-3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-1-morpholin-4-ylprop-2-en-1-one
CID 2177615
[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] (E)-3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 2493389
[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] (E)-3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 6291320
[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] (E)-3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 2416161
(E)-3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-1-(4-methylpiperazin-4-ium-1-yl)prop-2-en-1-one
CID 2371386

Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] (E)-3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enoate?
The IUPAC name of [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] (E)-3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enoate (CID 2402048) is [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] (E)-3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enoate.
What is the SMILES notation for [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] (E)-3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enoate?
The canonical SMILES for [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] (E)-3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enoate is O=C(/C=C/c1cn(-c2ccccc2)nc1-c1cc2ccccc2o1)OCC(=O)N1CCc2ccccc21.
What is the InChIKey of [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] (E)-3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enoate?
The InChIKey is IXPDIZZXHHKIKR-CCEZHUSRSA-N. The full InChI is InChI=1S/C30H23N3O4/c34-28(32-17-16-21-8-4-6-12-25(21)32)20-36-29(35)15-14-23-19-33(24-10-2-1-3-11-24)31-30(23)27-18-22-9-5-7-13-26(22)37-27/h1-15,18-19H,16-17,20H2/b15-14+.
What are the key properties of [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] (E)-3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enoate?
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] (E)-3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enoate has a molecular weight of 489.53 g/mol, XLogP of 5.43, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] (E)-3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enoate is sourced from PubChem (CID 2402048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).