[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] (E)-but-2-enoate

C15H17NO3 — CID 7981079

IUPAC[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] (E)-but-2-enoate
SMILESC/C=C/C(=O)OCC(=O)Nc1ccc2c(c1)CCC2
InChIInChI=1S/C15H17NO3/c1-2-4-15(18)19-10-14(17)16-13-8-7-11-5-3-6-12(11)9-13/h2,4,7-9H,3,5-6,10H2,1H3,(H,16,17)/b4-2+
InChIKeyTUIGOMXGIFZMRP-DUXPYHPUSA-N
MW259.31 g/mol
LogP2.23
Rot. Bonds4

About [2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] (E)-but-2-enoate

[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] (E)-but-2-enoate (PubChem CID 7981079) has the molecular formula C15H17NO3 and a molecular weight of 259.31 g/mol. Its IUPAC name is [2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] (E)-but-2-enoate.

Molecular Properties

Compound Name[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] (E)-but-2-enoate
PubChem CID7981079
Molecular FormulaC15H17NO3
Molecular Weight259.31 g/mol
Exact Mass259.12
IUPAC Name[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] (E)-but-2-enoate
SMILESC/C=C/C(=O)OCC(=O)Nc1ccc2c(c1)CCC2
InChIInChI=1S/C15H17NO3/c1-2-4-15(18)19-10-14(17)16-13-8-7-11-5-3-6-12(11)9-13/h2,4,7-9H,3,5-6,10H2,1H3,(H,16,17)/b4-2+
InChIKeyTUIGOMXGIFZMRP-DUXPYHPUSA-N
XLogP2.23
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-ylamino)-2-oxoethyl] (E)-3-(5-methylfuran-2-yl)prop-2-enoate
CID 6212150
[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate
CID 7485363
[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 3-quinolin-2-ylprop-2-enoate
CID 4855684
[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] (E)-3-(2-chloro-6-fluorophenyl)prop-2-enoate
CID 7736386
[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 4-methylbenzoate
CID 2640652
N-(2,3-dihydro-1H-inden-5-yl)-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 112604888
[2-(3-bromo-4-methylanilino)-2-oxoethyl] (E)-but-2-enoate
CID 7699265
[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 4-ethylbenzoate
CID 7775505
2-[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethoxy]acetic acid
CID 650247
[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 4-methoxybenzoate
CID 2640532
[2-(3-fluoroanilino)-2-oxoethyl] but-2-enoate
CID 5254570
[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 2,2-diphenylacetate
CID 7749895

Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] (E)-but-2-enoate?
The IUPAC name of [2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] (E)-but-2-enoate (CID 7981079) is [2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] (E)-but-2-enoate.
What is the SMILES notation for [2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] (E)-but-2-enoate?
The canonical SMILES for [2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] (E)-but-2-enoate is C/C=C/C(=O)OCC(=O)Nc1ccc2c(c1)CCC2.
What is the InChIKey of [2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] (E)-but-2-enoate?
The InChIKey is TUIGOMXGIFZMRP-DUXPYHPUSA-N. The full InChI is InChI=1S/C15H17NO3/c1-2-4-15(18)19-10-14(17)16-13-8-7-11-5-3-6-12(11)9-13/h2,4,7-9H,3,5-6,10H2,1H3,(H,16,17)/b4-2+.
What are the key properties of [2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] (E)-but-2-enoate?
[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] (E)-but-2-enoate has a molecular weight of 259.31 g/mol, XLogP of 2.23, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] (E)-but-2-enoate is sourced from PubChem (CID 7981079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).