ethyl 1-(1-acetyl-2,3-dihydroindol-5-yl)-4-hydroxypyrazole-3-carboxylate

C16H17N3O4 — CID 705920

IUPACethyl 1-(1-acetyl-2,3-dihydroindol-5-yl)-4-hydroxypyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc3c(c2)CCN3C(C)=O)cc1O
InChIInChI=1S/C16H17N3O4/c1-3-23-16(22)15-14(21)9-19(17-15)12-4-5-13-11(8-12)6-7-18(13)10(2)20/h4-5,8-9,21H,3,6-7H2,1-2H3
InChIKeyFXDPTAUXQSIQBK-UHFFFAOYSA-N
MW315.33 g/mol
LogP1.66
Rot. Bonds3

About ethyl 1-(1-acetyl-2,3-dihydroindol-5-yl)-4-hydroxypyrazole-3-carboxylate

ethyl 1-(1-acetyl-2,3-dihydroindol-5-yl)-4-hydroxypyrazole-3-carboxylate (PubChem CID 705920) has the molecular formula C16H17N3O4 and a molecular weight of 315.33 g/mol. Its IUPAC name is ethyl 1-(1-acetyl-2,3-dihydroindol-5-yl)-4-hydroxypyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(1-acetyl-2,3-dihydroindol-5-yl)-4-hydroxypyrazole-3-carboxylate
PubChem CID705920
Molecular FormulaC16H17N3O4
Molecular Weight315.33 g/mol
Exact Mass315.12
IUPAC Nameethyl 1-(1-acetyl-2,3-dihydroindol-5-yl)-4-hydroxypyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc3c(c2)CCN3C(C)=O)cc1O
InChIInChI=1S/C16H17N3O4/c1-3-23-16(22)15-14(21)9-19(17-15)12-4-5-13-11(8-12)6-7-18(13)10(2)20/h4-5,8-9,21H,3,6-7H2,1-2H3
InChIKeyFXDPTAUXQSIQBK-UHFFFAOYSA-N
XLogP1.66
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methane;1-(5-methyl-2,3-dihydroindol-1-yl)ethanone
CID 159834618
ethyl 4-hydroxy-1-(3,4,5-trimethoxyphenyl)pyrazole-3-carboxylate
CID 125039041
ethyl 5-pyrrolidin-1-yl-2,3-dihydroindole-1-carboxylate
CID 110316008
1-acetyl-N-ethoxy-2,3-dihydroindole-5-carboxamide
CID 43048030
1-[4-(1-acetyl-2,3-dihydroindol-5-yl)piperazin-1-yl]ethanone
CID 82537881
N-(1-acetyl-2,3-dihydroindol-5-yl)-4-methoxy-1-phenylpyrazole-3-carboxamide
CID 39964656
1-[5-(hydroxymethylsulfanyl)-2,3-dihydroindol-1-yl]ethanone
CID 117033391
1-(5-morpholin-4-yl-2,3-dihydroindol-1-yl)ethanone
CID 71684022
1-(5-sulfinato-2,3-dihydroindol-1-yl)ethanone;zinc
CID 145441295
(4,5-dimethyl-1,3-thiazol-2-yl)methyl 1-acetyl-2,3-dihydroindole-5-carboxylate
CID 71869332
[2-[(1-acetyl-2,3-dihydroindol-5-yl)amino]-2-oxoethyl] 2-hydroxybenzoate
CID 17463575
1-[4-(1-acetyl-2,3-dihydroindol-5-yl)phenyl]propan-2-one
CID 82540699

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(1-acetyl-2,3-dihydroindol-5-yl)-4-hydroxypyrazole-3-carboxylate?
The IUPAC name of ethyl 1-(1-acetyl-2,3-dihydroindol-5-yl)-4-hydroxypyrazole-3-carboxylate (CID 705920) is ethyl 1-(1-acetyl-2,3-dihydroindol-5-yl)-4-hydroxypyrazole-3-carboxylate.
What is the SMILES notation for ethyl 1-(1-acetyl-2,3-dihydroindol-5-yl)-4-hydroxypyrazole-3-carboxylate?
The canonical SMILES for ethyl 1-(1-acetyl-2,3-dihydroindol-5-yl)-4-hydroxypyrazole-3-carboxylate is CCOC(=O)c1nn(-c2ccc3c(c2)CCN3C(C)=O)cc1O.
What is the InChIKey of ethyl 1-(1-acetyl-2,3-dihydroindol-5-yl)-4-hydroxypyrazole-3-carboxylate?
The InChIKey is FXDPTAUXQSIQBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O4/c1-3-23-16(22)15-14(21)9-19(17-15)12-4-5-13-11(8-12)6-7-18(13)10(2)20/h4-5,8-9,21H,3,6-7H2,1-2H3.
What are the key properties of ethyl 1-(1-acetyl-2,3-dihydroindol-5-yl)-4-hydroxypyrazole-3-carboxylate?
ethyl 1-(1-acetyl-2,3-dihydroindol-5-yl)-4-hydroxypyrazole-3-carboxylate has a molecular weight of 315.33 g/mol, XLogP of 1.66, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(1-acetyl-2,3-dihydroindol-5-yl)-4-hydroxypyrazole-3-carboxylate is sourced from PubChem (CID 705920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).