[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] (E)-3-(1-methylpyrazol-4-yl)prop-2-enoate

C18H18N2O3 — CID 29489646

IUPAC[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] (E)-3-(1-methylpyrazol-4-yl)prop-2-enoate
SMILESCn1cc(/C=C/C(=O)OCC(=O)c2ccc3c(c2)CCC3)cn1
InChIInChI=1S/C18H18N2O3/c1-20-11-13(10-19-20)5-8-18(22)23-12-17(21)16-7-6-14-3-2-4-15(14)9-16/h5-11H,2-4,12H2,1H3/b8-5+
InChIKeyAUCXFJJORIEHQI-VMPITWQZSA-N
MW310.35 g/mol
LogP2.35
Rot. Bonds5

About [2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] (E)-3-(1-methylpyrazol-4-yl)prop-2-enoate

[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] (E)-3-(1-methylpyrazol-4-yl)prop-2-enoate (PubChem CID 29489646) has the molecular formula C18H18N2O3 and a molecular weight of 310.35 g/mol. Its IUPAC name is [2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] (E)-3-(1-methylpyrazol-4-yl)prop-2-enoate.

Molecular Properties

Compound Name[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] (E)-3-(1-methylpyrazol-4-yl)prop-2-enoate
PubChem CID29489646
Molecular FormulaC18H18N2O3
Molecular Weight310.35 g/mol
Exact Mass310.13
IUPAC Name[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] (E)-3-(1-methylpyrazol-4-yl)prop-2-enoate
SMILESCn1cc(/C=C/C(=O)OCC(=O)c2ccc3c(c2)CCC3)cn1
InChIInChI=1S/C18H18N2O3/c1-20-11-13(10-19-20)5-8-18(22)23-12-17(21)16-7-6-14-3-2-4-15(14)9-16/h5-11H,2-4,12H2,1H3/b8-5+
InChIKeyAUCXFJJORIEHQI-VMPITWQZSA-N
XLogP2.35
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 7861093
[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 7965941
[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] (E)-3-thiophen-3-ylprop-2-enoate
CID 8568683
[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] (E)-3-(2-ethoxyphenyl)prop-2-enoate
CID 7850497
[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate
CID 7787877
[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate
CID 16608133
[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate
CID 7198925
[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] (E)-3-(2-nitrophenyl)prop-2-enoate
CID 8605089
[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 7716648
[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] pyridine-4-carboxylate
CID 7478089
[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 6-chloropyridine-3-carboxylate
CID 8017408
1-(2,3-dihydro-1H-inden-5-yl)-2-propan-2-yloxyethanone
CID 43798834

Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] (E)-3-(1-methylpyrazol-4-yl)prop-2-enoate?
The IUPAC name of [2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] (E)-3-(1-methylpyrazol-4-yl)prop-2-enoate (CID 29489646) is [2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] (E)-3-(1-methylpyrazol-4-yl)prop-2-enoate.
What is the SMILES notation for [2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] (E)-3-(1-methylpyrazol-4-yl)prop-2-enoate?
The canonical SMILES for [2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] (E)-3-(1-methylpyrazol-4-yl)prop-2-enoate is Cn1cc(/C=C/C(=O)OCC(=O)c2ccc3c(c2)CCC3)cn1.
What is the InChIKey of [2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] (E)-3-(1-methylpyrazol-4-yl)prop-2-enoate?
The InChIKey is AUCXFJJORIEHQI-VMPITWQZSA-N. The full InChI is InChI=1S/C18H18N2O3/c1-20-11-13(10-19-20)5-8-18(22)23-12-17(21)16-7-6-14-3-2-4-15(14)9-16/h5-11H,2-4,12H2,1H3/b8-5+.
What are the key properties of [2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] (E)-3-(1-methylpyrazol-4-yl)prop-2-enoate?
[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] (E)-3-(1-methylpyrazol-4-yl)prop-2-enoate has a molecular weight of 310.35 g/mol, XLogP of 2.35, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] (E)-3-(1-methylpyrazol-4-yl)prop-2-enoate is sourced from PubChem (CID 29489646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).