[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] (E)-3-(2-chloro-6-fluorophenyl)prop-2-enoate

C20H17ClFNO3 — CID 7736386

IUPAC[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] (E)-3-(2-chloro-6-fluorophenyl)prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1c(F)cccc1Cl)Nc1ccc2c(c1)CCC2
InChIInChI=1S/C20H17ClFNO3/c21-17-5-2-6-18(22)16(17)9-10-20(25)26-12-19(24)23-15-8-7-13-3-1-4-14(13)11-15/h2,5-11H,1,3-4,12H2,(H,23,24)/b10-9+
InChIKeyKIWOQDRZEVKQTQ-MDZDMXLPSA-N
MW373.81 g/mol
LogP4.16
Rot. Bonds5

About [2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] (E)-3-(2-chloro-6-fluorophenyl)prop-2-enoate

[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] (E)-3-(2-chloro-6-fluorophenyl)prop-2-enoate (PubChem CID 7736386) has the molecular formula C20H17ClFNO3 and a molecular weight of 373.81 g/mol. Its IUPAC name is [2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] (E)-3-(2-chloro-6-fluorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] (E)-3-(2-chloro-6-fluorophenyl)prop-2-enoate
PubChem CID7736386
Molecular FormulaC20H17ClFNO3
Molecular Weight373.81 g/mol
Exact Mass373.09
IUPAC Name[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] (E)-3-(2-chloro-6-fluorophenyl)prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1c(F)cccc1Cl)Nc1ccc2c(c1)CCC2
InChIInChI=1S/C20H17ClFNO3/c21-17-5-2-6-18(22)16(17)9-10-20(25)26-12-19(24)23-15-8-7-13-3-1-4-14(13)11-15/h2,5-11H,1,3-4,12H2,(H,23,24)/b10-9+
InChIKeyKIWOQDRZEVKQTQ-MDZDMXLPSA-N
XLogP4.16
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.81
LogP ≤ 54.16
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-(2-fluorophenyl)prop-2-enoate
CID 7485363
[2-(3,5-dichloroanilino)-2-oxoethyl] 3-(2-chloro-6-fluorophenyl)prop-2-enoate
CID 5061427
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] (E)-3-(2-chloro-6-fluorophenyl)prop-2-enoate
CID 7736477
[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] (E)-but-2-enoate
CID 7981079
[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] 3-quinolin-2-ylprop-2-enoate
CID 4855684
[2-(2-ethoxyanilino)-2-oxoethyl] (E)-3-(2-chloro-6-fluorophenyl)prop-2-enoate
CID 7709550
2-(2,6-dichlorophenyl)-N-(2,3-dihydro-1H-inden-5-yl)acetamide
CID 3380579
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 7874260
ethyl 3-(2-chloro-6-fluorophenyl)prop-2-enoate
CID 67314943
2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-N-(2,3-dihydro-1H-inden-5-yl)acetamide
CID 2657966
[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] (E)-3-(2-chloro-6-fluorophenyl)prop-2-enoate
CID 16617544

Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] (E)-3-(2-chloro-6-fluorophenyl)prop-2-enoate?
The IUPAC name of [2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] (E)-3-(2-chloro-6-fluorophenyl)prop-2-enoate (CID 7736386) is [2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] (E)-3-(2-chloro-6-fluorophenyl)prop-2-enoate.
What is the SMILES notation for [2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] (E)-3-(2-chloro-6-fluorophenyl)prop-2-enoate?
The canonical SMILES for [2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] (E)-3-(2-chloro-6-fluorophenyl)prop-2-enoate is O=C(COC(=O)/C=C/c1c(F)cccc1Cl)Nc1ccc2c(c1)CCC2.
What is the InChIKey of [2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] (E)-3-(2-chloro-6-fluorophenyl)prop-2-enoate?
The InChIKey is KIWOQDRZEVKQTQ-MDZDMXLPSA-N. The full InChI is InChI=1S/C20H17ClFNO3/c21-17-5-2-6-18(22)16(17)9-10-20(25)26-12-19(24)23-15-8-7-13-3-1-4-14(13)11-15/h2,5-11H,1,3-4,12H2,(H,23,24)/b10-9+.
What are the key properties of [2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] (E)-3-(2-chloro-6-fluorophenyl)prop-2-enoate?
[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] (E)-3-(2-chloro-6-fluorophenyl)prop-2-enoate has a molecular weight of 373.81 g/mol, XLogP of 4.16, 5 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)-3-(2-chloro-6-fluorophenyl)prop-2-enoate is sourced from PubChem (CID 7736386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).