methyl 2-(3-bromoanilino)-1,3-dihydroindene-2-carboxylate

C17H16BrNO2 — CID 60993146

IUPACmethyl 2-(3-bromoanilino)-1,3-dihydroindene-2-carboxylate
SMILESCOC(=O)C1(Nc2cccc(Br)c2)Cc2ccccc2C1
InChIInChI=1S/C17H16BrNO2/c1-21-16(20)17(19-15-8-4-7-14(18)9-15)10-12-5-2-3-6-13(12)11-17/h2-9,19H,10-11H2,1H3
InChIKeyYWQPUBJFSOBURK-UHFFFAOYSA-N
MW346.22 g/mol
LogP3.57
Rot. Bonds3

About methyl 2-(3-bromoanilino)-1,3-dihydroindene-2-carboxylate

methyl 2-(3-bromoanilino)-1,3-dihydroindene-2-carboxylate (PubChem CID 60993146) has the molecular formula C17H16BrNO2 and a molecular weight of 346.22 g/mol. Its IUPAC name is methyl 2-(3-bromoanilino)-1,3-dihydroindene-2-carboxylate.

Molecular Properties

Compound Namemethyl 2-(3-bromoanilino)-1,3-dihydroindene-2-carboxylate
PubChem CID60993146
Molecular FormulaC17H16BrNO2
Molecular Weight346.22 g/mol
Exact Mass345.04
IUPAC Namemethyl 2-(3-bromoanilino)-1,3-dihydroindene-2-carboxylate
SMILESCOC(=O)C1(Nc2cccc(Br)c2)Cc2ccccc2C1
InChIInChI=1S/C17H16BrNO2/c1-21-16(20)17(19-15-8-4-7-14(18)9-15)10-12-5-2-3-6-13(12)11-17/h2-9,19H,10-11H2,1H3
InChIKeyYWQPUBJFSOBURK-UHFFFAOYSA-N
XLogP3.57
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.22
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 1-(3-bromoanilino)-3-propan-2-ylcyclohexane-1-carboxylate
CID 107449389
ethyl 3-(3-bromoanilino)thiane-3-carboxylate
CID 62873291
1-(3-bromoanilino)cyclobutane-1-carboxamide
CID 61006550
methyl 2-[4-methoxy-3-[2-(3-methylphenyl)ethoxy]anilino]-1,3-dihydroindene-2-carboxylate
CID 129147431
methyl 1-(3-fluoroanilino)cyclobutane-1-carboxylate
CID 62389643
methyl 1-(3-fluoroanilino)cyclopentane-1-carboxylate
CID 54890364
methyl 4-[(3-bromoanilino)methyl]bicyclo[2.2.2]octane-1-carboxylate
CID 154683004
methyl 3-(3-fluoroanilino)thiolane-3-carboxylate
CID 54890269
methyl 2-(benzylamino)-1,3-dihydroindene-2-carboxylate
CID 60992152
methyl 1-(3-bromophenyl)cyclobutane-1-carboxylate
CID 75487937
1-(3-bromoanilino)-2,3-dihydroindene-1-carboxamide
CID 61006539
methyl 5,5-dimethyl-3-(3-methylanilino)thiane-3-carboxylate
CID 79947429

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-bromoanilino)-1,3-dihydroindene-2-carboxylate?
The IUPAC name of methyl 2-(3-bromoanilino)-1,3-dihydroindene-2-carboxylate (CID 60993146) is methyl 2-(3-bromoanilino)-1,3-dihydroindene-2-carboxylate.
What is the SMILES notation for methyl 2-(3-bromoanilino)-1,3-dihydroindene-2-carboxylate?
The canonical SMILES for methyl 2-(3-bromoanilino)-1,3-dihydroindene-2-carboxylate is COC(=O)C1(Nc2cccc(Br)c2)Cc2ccccc2C1.
What is the InChIKey of methyl 2-(3-bromoanilino)-1,3-dihydroindene-2-carboxylate?
The InChIKey is YWQPUBJFSOBURK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrNO2/c1-21-16(20)17(19-15-8-4-7-14(18)9-15)10-12-5-2-3-6-13(12)11-17/h2-9,19H,10-11H2,1H3.
What are the key properties of methyl 2-(3-bromoanilino)-1,3-dihydroindene-2-carboxylate?
methyl 2-(3-bromoanilino)-1,3-dihydroindene-2-carboxylate has a molecular weight of 346.22 g/mol, XLogP of 3.57, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-bromoanilino)-1,3-dihydroindene-2-carboxylate is sourced from PubChem (CID 60993146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).