sodium 2-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-1,3-dihydroindene-2-carboxylate

C18H14BrFNNaO3 — CID 166434949

IUPACsodium 2-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-1,3-dihydroindene-2-carboxylate
SMILESO=C(CC1(C(=O)[O-])Cc2ccccc2C1)Nc1ccc(Br)cc1F.[Na+]
InChIInChI=1S/C18H15BrFNO3.Na/c19-13-5-6-15(14(20)7-13)21-16(22)10-18(17(23)24)8-11-3-1-2-4-12(11)9-18;/h1-7H,8-10H2,(H,21,22)(H,23,24);/q;+1/p-1
InChIKeySVZSVDLFVIPFLE-UHFFFAOYSA-M
MW414.21 g/mol
LogP-0.54
Rot. Bonds4

About sodium 2-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-1,3-dihydroindene-2-carboxylate

sodium 2-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-1,3-dihydroindene-2-carboxylate (PubChem CID 166434949) has the molecular formula C18H14BrFNNaO3 and a molecular weight of 414.21 g/mol. Its IUPAC name is sodium 2-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-1,3-dihydroindene-2-carboxylate.

Molecular Properties

Compound Namesodium 2-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-1,3-dihydroindene-2-carboxylate
PubChem CID166434949
Molecular FormulaC18H14BrFNNaO3
Molecular Weight414.21 g/mol
Exact Mass413.00
IUPAC Namesodium 2-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-1,3-dihydroindene-2-carboxylate
SMILESO=C(CC1(C(=O)[O-])Cc2ccccc2C1)Nc1ccc(Br)cc1F.[Na+]
InChIInChI=1S/C18H15BrFNO3.Na/c19-13-5-6-15(14(20)7-13)21-16(22)10-18(17(23)24)8-11-3-1-2-4-12(11)9-18;/h1-7H,8-10H2,(H,21,22)(H,23,24);/q;+1/p-1
InChIKeySVZSVDLFVIPFLE-UHFFFAOYSA-M
XLogP-0.54
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.21
LogP ≤ 5-0.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-1,3-dihydroindene-2-carboxylic acid
CID 119108591
N-(4-bromo-2-fluorophenyl)-2-(2-fluorophenyl)sulfanylacetamide
CID 16520358
2-(3-bromoanilino)-N-(4-bromo-2-fluorophenyl)acetamide
CID 9080342
N-(4-bromo-2-fluorophenyl)-3-methylbutanamide
CID 849082
N-(4-bromo-2-fluorophenyl)-2-cycloheptylacetamide
CID 114457942
(3S)-2-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 40794927
N-(4-bromo-2-fluorophenyl)-2-oxopropanamide
CID 144805374
N-(4-bromo-2-fluorophenyl)-3-(3-bromophenoxy)propanamide
CID 134059439
1-(4-bromo-2-fluorophenyl)-3-phenylurea
CID 897521
methyl 4-(4-bromo-2-fluoroanilino)-4-oxobutanoate
CID 108808770
2-[1-[[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetic acid
CID 65443079
1-(4-bromo-2-fluorophenyl)-3-(2',5'-dioxospiro[2,4-dihydro-1H-naphthalene-3,4'-imidazolidine]-1'-yl)urea
CID 71572374

Frequently Asked Questions

What is the IUPAC name of sodium 2-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-1,3-dihydroindene-2-carboxylate?
The IUPAC name of sodium 2-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-1,3-dihydroindene-2-carboxylate (CID 166434949) is sodium 2-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-1,3-dihydroindene-2-carboxylate.
What is the SMILES notation for sodium 2-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-1,3-dihydroindene-2-carboxylate?
The canonical SMILES for sodium 2-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-1,3-dihydroindene-2-carboxylate is O=C(CC1(C(=O)[O-])Cc2ccccc2C1)Nc1ccc(Br)cc1F.[Na+].
What is the InChIKey of sodium 2-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-1,3-dihydroindene-2-carboxylate?
The InChIKey is SVZSVDLFVIPFLE-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H15BrFNO3.Na/c19-13-5-6-15(14(20)7-13)21-16(22)10-18(17(23)24)8-11-3-1-2-4-12(11)9-18;/h1-7H,8-10H2,(H,21,22)(H,23,24);/q;+1/p-1.
What are the key properties of sodium 2-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-1,3-dihydroindene-2-carboxylate?
sodium 2-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-1,3-dihydroindene-2-carboxylate has a molecular weight of 414.21 g/mol, XLogP of -0.54, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-1,3-dihydroindene-2-carboxylate is sourced from PubChem (CID 166434949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).