2-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-1,3-dihydroindene-2-carboxylic acid

C19H18BrNO3 — CID 119108591

IUPAC2-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-1,3-dihydroindene-2-carboxylic acid
SMILESCc1cc(Br)ccc1NC(=O)CC1(C(=O)O)Cc2ccccc2C1
InChIInChI=1S/C19H18BrNO3/c1-12-8-15(20)6-7-16(12)21-17(22)11-19(18(23)24)9-13-4-2-3-5-14(13)10-19/h2-8H,9-11H2,1H3,(H,21,22)(H,23,24)
InChIKeyFDGJSFRJUBLABW-UHFFFAOYSA-N
MW388.26 g/mol
LogP3.96
Rot. Bonds4

About 2-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-1,3-dihydroindene-2-carboxylic acid

2-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-1,3-dihydroindene-2-carboxylic acid (PubChem CID 119108591) has the molecular formula C19H18BrNO3 and a molecular weight of 388.26 g/mol. Its IUPAC name is 2-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-1,3-dihydroindene-2-carboxylic acid.

Molecular Properties

Compound Name2-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-1,3-dihydroindene-2-carboxylic acid
PubChem CID119108591
Molecular FormulaC19H18BrNO3
Molecular Weight388.26 g/mol
Exact Mass387.05
IUPAC Name2-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-1,3-dihydroindene-2-carboxylic acid
SMILESCc1cc(Br)ccc1NC(=O)CC1(C(=O)O)Cc2ccccc2C1
InChIInChI=1S/C19H18BrNO3/c1-12-8-15(20)6-7-16(12)21-17(22)11-19(18(23)24)9-13-4-2-3-5-14(13)10-19/h2-8H,9-11H2,1H3,(H,21,22)(H,23,24)
InChIKeyFDGJSFRJUBLABW-UHFFFAOYSA-N
XLogP3.96
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.26
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[2-(2-fluoro-5-methylanilino)-2-oxoethyl]-1,3-dihydroindene-2-carboxylic acid
CID 119108624
sodium 2-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-1,3-dihydroindene-2-carboxylate
CID 166434949
2-[2-[5-(cyclopropanecarbonylamino)-2-methylanilino]-2-oxoethyl]-1,3-dihydroindene-2-carboxylic acid
CID 119108665
1-[2-(4-bromo-2-ethylanilino)-2-oxoethyl]cyclopentane-1-carboxylic acid
CID 81287082
3-[benzyl(methyl)amino]-N-(4-bromo-2-methylphenyl)propanamide
CID 109020660
2-[2-[2-methyl-5-(4-methyl-1,3-oxazol-2-yl)anilino]-2-oxoethyl]-1,3-dihydroindene-2-carboxylic acid
CID 119163760
2-[2-[5-chloro-2-(methylcarbamoyl)anilino]-2-oxoethyl]-1,3-dihydroindene-2-carboxylic acid
CID 119108685
2-[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl]-1,3-dihydroindene-2-carboxylic acid
CID 119108614
N-(4-bromo-2-methylphenyl)-2-[[2-(2-fluoroanilino)-2-oxoethyl]-methylamino]acetamide
CID 9303478
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide
CID 55358713
3-bromo-N-(4-bromo-2-methylphenyl)propanamide
CID 115571608
2-benzylsulfanyl-N-(4-bromo-2-methylphenyl)acetamide
CID 4105609

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-1,3-dihydroindene-2-carboxylic acid?
The IUPAC name of 2-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-1,3-dihydroindene-2-carboxylic acid (CID 119108591) is 2-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-1,3-dihydroindene-2-carboxylic acid.
What is the SMILES notation for 2-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-1,3-dihydroindene-2-carboxylic acid?
The canonical SMILES for 2-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-1,3-dihydroindene-2-carboxylic acid is Cc1cc(Br)ccc1NC(=O)CC1(C(=O)O)Cc2ccccc2C1.
What is the InChIKey of 2-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-1,3-dihydroindene-2-carboxylic acid?
The InChIKey is FDGJSFRJUBLABW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrNO3/c1-12-8-15(20)6-7-16(12)21-17(22)11-19(18(23)24)9-13-4-2-3-5-14(13)10-19/h2-8H,9-11H2,1H3,(H,21,22)(H,23,24).
What are the key properties of 2-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-1,3-dihydroindene-2-carboxylic acid?
2-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-1,3-dihydroindene-2-carboxylic acid has a molecular weight of 388.26 g/mol, XLogP of 3.96, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-1,3-dihydroindene-2-carboxylic acid is sourced from PubChem (CID 119108591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).