[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 2-bromo-4-fluorobenzoate

C18H15BrFNO3 — CID 8837475

IUPAC[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 2-bromo-4-fluorobenzoate
SMILESO=C(COC(=O)c1ccc(F)cc1Br)Nc1ccc2c(c1)CCC2
InChIInChI=1S/C18H15BrFNO3/c19-16-9-13(20)5-7-15(16)18(23)24-10-17(22)21-14-6-4-11-2-1-3-12(11)8-14/h4-9H,1-3,10H2,(H,21,22)
InChIKeyIXYSSQGYRFVJFG-UHFFFAOYSA-N
MW392.22 g/mol
LogP3.87
Rot. Bonds4

About [2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 2-bromo-4-fluorobenzoate

[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 2-bromo-4-fluorobenzoate (PubChem CID 8837475) has the molecular formula C18H15BrFNO3 and a molecular weight of 392.22 g/mol. Its IUPAC name is [2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 2-bromo-4-fluorobenzoate.

Molecular Properties

Compound Name[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 2-bromo-4-fluorobenzoate
PubChem CID8837475
Molecular FormulaC18H15BrFNO3
Molecular Weight392.22 g/mol
Exact Mass391.02
IUPAC Name[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 2-bromo-4-fluorobenzoate
SMILESO=C(COC(=O)c1ccc(F)cc1Br)Nc1ccc2c(c1)CCC2
InChIInChI=1S/C18H15BrFNO3/c19-16-9-13(20)5-7-15(16)18(23)24-10-17(22)21-14-6-4-11-2-1-3-12(11)8-14/h4-9H,1-3,10H2,(H,21,22)
InChIKeyIXYSSQGYRFVJFG-UHFFFAOYSA-N
XLogP3.87
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.22
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2-(4-fluoroanilino)-2-oxoethyl] 2,3-dihydro-1H-indene-5-carboxylate
CID 9010553
[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 2-bromo-4-fluorobenzoate
CID 27751339
[2-(4-fluoroanilino)-2-oxoethyl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 7706173
[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 4-ethylbenzoate
CID 7775505
[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate
CID 8014061
[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 2,3-dimethylbenzoate
CID 7968232
[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 3-bromo-4-methoxybenzoate
CID 8876083
[2-oxo-2-(propan-2-ylamino)ethyl] 2-bromo-4-fluorobenzoate
CID 8837373
[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 4-methylbenzoate
CID 2640652
[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 4-methoxybenzoate
CID 2640532
[2-(methylcarbamoylamino)-2-oxoethyl] 2-bromo-4-fluorobenzoate
CID 40704389
[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 2-[(S)-ethylsulfinyl]benzoate
CID 11908215

Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 2-bromo-4-fluorobenzoate?
The IUPAC name of [2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 2-bromo-4-fluorobenzoate (CID 8837475) is [2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 2-bromo-4-fluorobenzoate.
What is the SMILES notation for [2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 2-bromo-4-fluorobenzoate?
The canonical SMILES for [2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 2-bromo-4-fluorobenzoate is O=C(COC(=O)c1ccc(F)cc1Br)Nc1ccc2c(c1)CCC2.
What is the InChIKey of [2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 2-bromo-4-fluorobenzoate?
The InChIKey is IXYSSQGYRFVJFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrFNO3/c19-16-9-13(20)5-7-15(16)18(23)24-10-17(22)21-14-6-4-11-2-1-3-12(11)8-14/h4-9H,1-3,10H2,(H,21,22).
What are the key properties of [2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 2-bromo-4-fluorobenzoate?
[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 2-bromo-4-fluorobenzoate has a molecular weight of 392.22 g/mol, XLogP of 3.87, 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] 2-bromo-4-fluorobenzoate is sourced from PubChem (CID 8837475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).