5-[bromo-(3-methoxythiophen-2-yl)methyl]-6-chloro-1,3-dihydroindol-2-one

C14H11BrClNO2S — CID 81124248

IUPAC5-[bromo-(3-methoxythiophen-2-yl)methyl]-6-chloro-1,3-dihydroindol-2-one
SMILESCOc1ccsc1C(Br)c1cc2c(cc1Cl)NC(=O)C2
InChIInChI=1S/C14H11BrClNO2S/c1-19-11-2-3-20-14(11)13(15)8-4-7-5-12(18)17-10(7)6-9(8)16/h2-4,6,13H,5H2,1H3,(H,17,18)
InChIKeyODZGPZFYRSEQOJ-UHFFFAOYSA-N
MW372.67 g/mol
LogP4.39
Rot. Bonds3

About 5-[bromo-(3-methoxythiophen-2-yl)methyl]-6-chloro-1,3-dihydroindol-2-one

5-[bromo-(3-methoxythiophen-2-yl)methyl]-6-chloro-1,3-dihydroindol-2-one (PubChem CID 81124248) has the molecular formula C14H11BrClNO2S and a molecular weight of 372.67 g/mol. Its IUPAC name is 5-[bromo-(3-methoxythiophen-2-yl)methyl]-6-chloro-1,3-dihydroindol-2-one.

Molecular Properties

Compound Name5-[bromo-(3-methoxythiophen-2-yl)methyl]-6-chloro-1,3-dihydroindol-2-one
PubChem CID81124248
Molecular FormulaC14H11BrClNO2S
Molecular Weight372.67 g/mol
Exact Mass370.94
IUPAC Name5-[bromo-(3-methoxythiophen-2-yl)methyl]-6-chloro-1,3-dihydroindol-2-one
SMILESCOc1ccsc1C(Br)c1cc2c(cc1Cl)NC(=O)C2
InChIInChI=1S/C14H11BrClNO2S/c1-19-11-2-3-20-14(11)13(15)8-4-7-5-12(18)17-10(7)6-9(8)16/h2-4,6,13H,5H2,1H3,(H,17,18)
InChIKeyODZGPZFYRSEQOJ-UHFFFAOYSA-N
XLogP4.39
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.67
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[bromo-(3-methoxythiophen-2-yl)methyl]-6-chloro-1,3-dihydroindol-2-one?
The IUPAC name of 5-[bromo-(3-methoxythiophen-2-yl)methyl]-6-chloro-1,3-dihydroindol-2-one (CID 81124248) is 5-[bromo-(3-methoxythiophen-2-yl)methyl]-6-chloro-1,3-dihydroindol-2-one.
What is the SMILES notation for 5-[bromo-(3-methoxythiophen-2-yl)methyl]-6-chloro-1,3-dihydroindol-2-one?
The canonical SMILES for 5-[bromo-(3-methoxythiophen-2-yl)methyl]-6-chloro-1,3-dihydroindol-2-one is COc1ccsc1C(Br)c1cc2c(cc1Cl)NC(=O)C2.
What is the InChIKey of 5-[bromo-(3-methoxythiophen-2-yl)methyl]-6-chloro-1,3-dihydroindol-2-one?
The InChIKey is ODZGPZFYRSEQOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrClNO2S/c1-19-11-2-3-20-14(11)13(15)8-4-7-5-12(18)17-10(7)6-9(8)16/h2-4,6,13H,5H2,1H3,(H,17,18).
What are the key properties of 5-[bromo-(3-methoxythiophen-2-yl)methyl]-6-chloro-1,3-dihydroindol-2-one?
5-[bromo-(3-methoxythiophen-2-yl)methyl]-6-chloro-1,3-dihydroindol-2-one has a molecular weight of 372.67 g/mol, XLogP of 4.39, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[bromo-(3-methoxythiophen-2-yl)methyl]-6-chloro-1,3-dihydroindol-2-one is sourced from PubChem (CID 81124248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).