5-[(3-bromothiophen-2-yl)-chloromethyl]-6-chloro-1,3-dihydroindol-2-one

C13H8BrCl2NOS — CID 63797669

IUPAC5-[(3-bromothiophen-2-yl)-chloromethyl]-6-chloro-1,3-dihydroindol-2-one
SMILESO=C1Cc2cc(C(Cl)c3sccc3Br)c(Cl)cc2N1
InChIInChI=1S/C13H8BrCl2NOS/c14-8-1-2-19-13(8)12(16)7-3-6-4-11(18)17-10(6)5-9(7)15/h1-3,5,12H,4H2,(H,17,18)
InChIKeyQLMCOXXOEPHOLT-UHFFFAOYSA-N
MW377.09 g/mol
LogP4.99
Rot. Bonds2

About 5-[(3-bromothiophen-2-yl)-chloromethyl]-6-chloro-1,3-dihydroindol-2-one

5-[(3-bromothiophen-2-yl)-chloromethyl]-6-chloro-1,3-dihydroindol-2-one (PubChem CID 63797669) has the molecular formula C13H8BrCl2NOS and a molecular weight of 377.09 g/mol. Its IUPAC name is 5-[(3-bromothiophen-2-yl)-chloromethyl]-6-chloro-1,3-dihydroindol-2-one.

Molecular Properties

Compound Name5-[(3-bromothiophen-2-yl)-chloromethyl]-6-chloro-1,3-dihydroindol-2-one
PubChem CID63797669
Molecular FormulaC13H8BrCl2NOS
Molecular Weight377.09 g/mol
Exact Mass374.89
IUPAC Name5-[(3-bromothiophen-2-yl)-chloromethyl]-6-chloro-1,3-dihydroindol-2-one
SMILESO=C1Cc2cc(C(Cl)c3sccc3Br)c(Cl)cc2N1
InChIInChI=1S/C13H8BrCl2NOS/c14-8-1-2-19-13(8)12(16)7-3-6-4-11(18)17-10(6)5-9(7)15/h1-3,5,12H,4H2,(H,17,18)
InChIKeyQLMCOXXOEPHOLT-UHFFFAOYSA-N
XLogP4.99
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.09
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

6-chloro-5-[(3-chlorothiophen-2-yl)-(methylamino)methyl]-1,3-dihydroindol-2-one
CID 80645043
5-[bromo-(3-methoxythiophen-2-yl)methyl]-6-chloro-1,3-dihydroindol-2-one
CID 81124248
6-chloro-5-[chloro-(2,3-dichlorophenyl)methyl]-1,3-dihydroindol-2-one
CID 63434625
5-[bromo-(4-bromo-2-chlorophenyl)methyl]-6-chloro-1,3-dihydroindol-2-one
CID 63442972
5-[(2-bromophenyl)-hydroxymethyl]-6-chloro-1,3-dihydroindol-2-one
CID 61082666
6-chloro-5-[chloro-(2,3-difluorophenyl)methyl]-1,3-dihydroindol-2-one
CID 62660055
5-[(1S)-1-aminoethyl]-6-chloro-1,3-dihydroindol-2-one
CID 82758304
6-chloro-5-(1-chloro-3-methylbutyl)-1,3-dihydroindol-2-one
CID 61083849
5-[bromo-(2,3-dichlorophenyl)methyl]-6-chloro-1,3-dihydroindol-2-one
CID 63443106
6-chloro-5-(1-hydroxy-2-methylpropyl)-1,3-dihydroindol-2-one
CID 61081464
6-chloro-5-[chloro(cyclohexyl)methyl]-1,3-dihydroindol-2-one
CID 61084046
6-chloro-5-[(5-chlorothiophen-2-yl)-hydroxymethyl]-1,3-dihydroindol-2-one
CID 55050628

Frequently Asked Questions

What is the IUPAC name of 5-[(3-bromothiophen-2-yl)-chloromethyl]-6-chloro-1,3-dihydroindol-2-one?
The IUPAC name of 5-[(3-bromothiophen-2-yl)-chloromethyl]-6-chloro-1,3-dihydroindol-2-one (CID 63797669) is 5-[(3-bromothiophen-2-yl)-chloromethyl]-6-chloro-1,3-dihydroindol-2-one.
What is the SMILES notation for 5-[(3-bromothiophen-2-yl)-chloromethyl]-6-chloro-1,3-dihydroindol-2-one?
The canonical SMILES for 5-[(3-bromothiophen-2-yl)-chloromethyl]-6-chloro-1,3-dihydroindol-2-one is O=C1Cc2cc(C(Cl)c3sccc3Br)c(Cl)cc2N1.
What is the InChIKey of 5-[(3-bromothiophen-2-yl)-chloromethyl]-6-chloro-1,3-dihydroindol-2-one?
The InChIKey is QLMCOXXOEPHOLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrCl2NOS/c14-8-1-2-19-13(8)12(16)7-3-6-4-11(18)17-10(6)5-9(7)15/h1-3,5,12H,4H2,(H,17,18).
What are the key properties of 5-[(3-bromothiophen-2-yl)-chloromethyl]-6-chloro-1,3-dihydroindol-2-one?
5-[(3-bromothiophen-2-yl)-chloromethyl]-6-chloro-1,3-dihydroindol-2-one has a molecular weight of 377.09 g/mol, XLogP of 4.99, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-bromothiophen-2-yl)-chloromethyl]-6-chloro-1,3-dihydroindol-2-one is sourced from PubChem (CID 63797669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).