5-[bromo-(3-fluoro-4-methylphenyl)methyl]-6-chloro-1,3-dihydroindol-2-one

C16H12BrClFNO — CID 61096991

IUPAC5-[bromo-(3-fluoro-4-methylphenyl)methyl]-6-chloro-1,3-dihydroindol-2-one
SMILESCc1ccc(C(Br)c2cc3c(cc2Cl)NC(=O)C3)cc1F
InChIInChI=1S/C16H12BrClFNO/c1-8-2-3-9(5-13(8)19)16(17)11-4-10-6-15(21)20-14(10)7-12(11)18/h2-5,7,16H,6H2,1H3,(H,20,21)
InChIKeyKJQKSBQWSNTYCR-UHFFFAOYSA-N
MW368.63 g/mol
LogP4.77
Rot. Bonds2

About 5-[bromo-(3-fluoro-4-methylphenyl)methyl]-6-chloro-1,3-dihydroindol-2-one

5-[bromo-(3-fluoro-4-methylphenyl)methyl]-6-chloro-1,3-dihydroindol-2-one (PubChem CID 61096991) has the molecular formula C16H12BrClFNO and a molecular weight of 368.63 g/mol. Its IUPAC name is 5-[bromo-(3-fluoro-4-methylphenyl)methyl]-6-chloro-1,3-dihydroindol-2-one.

Molecular Properties

Compound Name5-[bromo-(3-fluoro-4-methylphenyl)methyl]-6-chloro-1,3-dihydroindol-2-one
PubChem CID61096991
Molecular FormulaC16H12BrClFNO
Molecular Weight368.63 g/mol
Exact Mass366.98
IUPAC Name5-[bromo-(3-fluoro-4-methylphenyl)methyl]-6-chloro-1,3-dihydroindol-2-one
SMILESCc1ccc(C(Br)c2cc3c(cc2Cl)NC(=O)C3)cc1F
InChIInChI=1S/C16H12BrClFNO/c1-8-2-3-9(5-13(8)19)16(17)11-4-10-6-15(21)20-14(10)7-12(11)18/h2-5,7,16H,6H2,1H3,(H,20,21)
InChIKeyKJQKSBQWSNTYCR-UHFFFAOYSA-N
XLogP4.77
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.63
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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-fluoro-4-methylphenyl)methyl]-6-chloro-1,3-dihydroindol-2-one?
The IUPAC name of 5-[bromo-(3-fluoro-4-methylphenyl)methyl]-6-chloro-1,3-dihydroindol-2-one (CID 61096991) is 5-[bromo-(3-fluoro-4-methylphenyl)methyl]-6-chloro-1,3-dihydroindol-2-one.
What is the SMILES notation for 5-[bromo-(3-fluoro-4-methylphenyl)methyl]-6-chloro-1,3-dihydroindol-2-one?
The canonical SMILES for 5-[bromo-(3-fluoro-4-methylphenyl)methyl]-6-chloro-1,3-dihydroindol-2-one is Cc1ccc(C(Br)c2cc3c(cc2Cl)NC(=O)C3)cc1F.
What is the InChIKey of 5-[bromo-(3-fluoro-4-methylphenyl)methyl]-6-chloro-1,3-dihydroindol-2-one?
The InChIKey is KJQKSBQWSNTYCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrClFNO/c1-8-2-3-9(5-13(8)19)16(17)11-4-10-6-15(21)20-14(10)7-12(11)18/h2-5,7,16H,6H2,1H3,(H,20,21).
What are the key properties of 5-[bromo-(3-fluoro-4-methylphenyl)methyl]-6-chloro-1,3-dihydroindol-2-one?
5-[bromo-(3-fluoro-4-methylphenyl)methyl]-6-chloro-1,3-dihydroindol-2-one has a molecular weight of 368.63 g/mol, XLogP of 4.77, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[bromo-(3-fluoro-4-methylphenyl)methyl]-6-chloro-1,3-dihydroindol-2-one is sourced from PubChem (CID 61096991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).