(4-bromo-2-fluorophenyl)methyl 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate

C18H17BrFNO4S — CID 55473445

IUPAC(4-bromo-2-fluorophenyl)methyl 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
SMILESCC1Cc2cc(C(=O)OCc3ccc(Br)cc3F)ccc2N1S(C)(=O)=O
InChIInChI=1S/C18H17BrFNO4S/c1-11-7-14-8-12(4-6-17(14)21(11)26(2,23)24)18(22)25-10-13-3-5-15(19)9-16(13)20/h3-6,8-9,11H,7,10H2,1-2H3
InChIKeyKEIAXQSAZHZEMS-UHFFFAOYSA-N
MW442.31 g/mol
LogP3.66
Rot. Bonds4

About (4-bromo-2-fluorophenyl)methyl 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate

(4-bromo-2-fluorophenyl)methyl 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate (PubChem CID 55473445) has the molecular formula C18H17BrFNO4S and a molecular weight of 442.31 g/mol. Its IUPAC name is (4-bromo-2-fluorophenyl)methyl 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate.

Molecular Properties

Compound Name(4-bromo-2-fluorophenyl)methyl 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
PubChem CID55473445
Molecular FormulaC18H17BrFNO4S
Molecular Weight442.31 g/mol
Exact Mass441.00
IUPAC Name(4-bromo-2-fluorophenyl)methyl 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
SMILESCC1Cc2cc(C(=O)OCc3ccc(Br)cc3F)ccc2N1S(C)(=O)=O
InChIInChI=1S/C18H17BrFNO4S/c1-11-7-14-8-12(4-6-17(14)21(11)26(2,23)24)18(22)25-10-13-3-5-15(19)9-16(13)20/h3-6,8-9,11H,7,10H2,1-2H3
InChIKeyKEIAXQSAZHZEMS-UHFFFAOYSA-N
XLogP3.66
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.31
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2-methylphenyl)methyl 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 55472400
(2-chlorophenyl)methyl 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 55382011
(4-chlorophenyl)methyl 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 55382144
2-oxopropyl (2R)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 9063978
[2-(dimethylamino)-2-oxoethyl] (2R)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 9064244
(5-methyl-1,3,4-oxadiazol-2-yl)methyl 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 55473738
[2-(3-fluorophenyl)-2-oxoethyl] (2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 8677189
[2-(tert-butylamino)-2-oxoethyl] 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 47008863
(4-bromo-2-fluorophenyl)methyl 4-amino-3-methylbenzoate
CID 61320680
[2-(2-methoxyethylamino)-2-oxoethyl] (2R)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 9064164
(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylic acid
CID 7129137
(2-oxo-2-thiophen-2-ylethyl) (2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 9064099

Frequently Asked Questions

What is the IUPAC name of (4-bromo-2-fluorophenyl)methyl 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate?
The IUPAC name of (4-bromo-2-fluorophenyl)methyl 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate (CID 55473445) is (4-bromo-2-fluorophenyl)methyl 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate.
What is the SMILES notation for (4-bromo-2-fluorophenyl)methyl 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate?
The canonical SMILES for (4-bromo-2-fluorophenyl)methyl 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate is CC1Cc2cc(C(=O)OCc3ccc(Br)cc3F)ccc2N1S(C)(=O)=O.
What is the InChIKey of (4-bromo-2-fluorophenyl)methyl 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate?
The InChIKey is KEIAXQSAZHZEMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrFNO4S/c1-11-7-14-8-12(4-6-17(14)21(11)26(2,23)24)18(22)25-10-13-3-5-15(19)9-16(13)20/h3-6,8-9,11H,7,10H2,1-2H3.
What are the key properties of (4-bromo-2-fluorophenyl)methyl 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate?
(4-bromo-2-fluorophenyl)methyl 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate has a molecular weight of 442.31 g/mol, XLogP of 3.66, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-2-fluorophenyl)methyl 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate is sourced from PubChem (CID 55473445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).