methyl 2-(4-bromo-7-fluoro-5-methylsulfonyl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl)acetate

C15H15BrFNO4S — CID 86594294

IUPACmethyl 2-(4-bromo-7-fluoro-5-methylsulfonyl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl)acetate
SMILESCOC(=O)CC1CCn2c1c(Br)c1c(S(C)(=O)=O)cc(F)cc12
InChIInChI=1S/C15H15BrFNO4S/c1-22-12(19)5-8-3-4-18-10-6-9(17)7-11(23(2,20)21)13(10)14(16)15(8)18/h6-8H,3-5H2,1-2H3
InChIKeyWMMCJHIFPKNVAA-UHFFFAOYSA-N
MW404.26 g/mol
LogP3.00
Rot. Bonds3

About methyl 2-(4-bromo-7-fluoro-5-methylsulfonyl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl)acetate

methyl 2-(4-bromo-7-fluoro-5-methylsulfonyl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl)acetate (PubChem CID 86594294) has the molecular formula C15H15BrFNO4S and a molecular weight of 404.26 g/mol. Its IUPAC name is methyl 2-(4-bromo-7-fluoro-5-methylsulfonyl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(4-bromo-7-fluoro-5-methylsulfonyl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl)acetate
PubChem CID86594294
Molecular FormulaC15H15BrFNO4S
Molecular Weight404.26 g/mol
Exact Mass402.99
IUPAC Namemethyl 2-(4-bromo-7-fluoro-5-methylsulfonyl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl)acetate
SMILESCOC(=O)CC1CCn2c1c(Br)c1c(S(C)(=O)=O)cc(F)cc12
InChIInChI=1S/C15H15BrFNO4S/c1-22-12(19)5-8-3-4-18-10-6-9(17)7-11(23(2,20)21)13(10)14(16)15(8)18/h6-8H,3-5H2,1-2H3
InChIKeyWMMCJHIFPKNVAA-UHFFFAOYSA-N
XLogP3.00
TPSA65.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.26
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 2-(4-bromo-7-fluoro-5-methylsulfonyl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl)acetate with MolForge

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Related Compounds

methyl 2-[5-bromo-7-fluoro-4-(naphthalene-2-carbonyl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetate
CID 91170727
methyl 2-[4-(1,3-benzothiazol-2-ylsulfanyl)-5-bromo-7-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetate
CID 90829205
methyl 2-(5-cyclopentyl-7-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl)acetate
CID 91335184
methyl 2-[(3R)-4-[(4-chlorophenyl)methyl]-7-fluoro-5-methylsulfonyl-2,3-dihydro-1H-cyclopenta[b]indol-3-yl]acetate
CID 50853310
2-bromo-5-fluoro-3-(3-methoxypyrrolidine-1-carbonyl)benzenesulfonyl chloride
CID 103540926
methyl 2-[5-bromo-4-[(4-chlorophenyl)methyl]-7-methylsulfonyl-2,3-dihydro-1H-cyclopenta[b]indol-3-yl]acetate
CID 12968207
2-bromo-5-fluoro-3-(4-methylpiperidine-1-carbonyl)benzenesulfonamide
CID 63929752
2-bromo-5-fluoro-3-(4-methylpiperidine-1-carbonyl)benzenesulfonyl chloride
CID 65367201
methyl 2-[4-(4-chlorophenyl)sulfanyl-7-(2-methyltetrazol-5-yl)-5-propan-2-yl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetate
CID 91283228
2-[(9R)-1-acetyl-10-(4-chlorophenyl)sulfanyl-3-fluoro-6,7,8,9-tetrahydropyrido[1,2-a]indol-9-yl]acetic acid
CID 59363865
2-bromo-5-fluoro-3-(3-methylpyrrolidine-1-carbonyl)benzenesulfonamide
CID 63933947
methyl 2-[4-(4-methylsulfonylphenyl)morpholin-2-yl]acetate
CID 115538670

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-bromo-7-fluoro-5-methylsulfonyl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl)acetate?
The IUPAC name of methyl 2-(4-bromo-7-fluoro-5-methylsulfonyl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl)acetate (CID 86594294) is methyl 2-(4-bromo-7-fluoro-5-methylsulfonyl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl)acetate.
What is the SMILES notation for methyl 2-(4-bromo-7-fluoro-5-methylsulfonyl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl)acetate?
The canonical SMILES for methyl 2-(4-bromo-7-fluoro-5-methylsulfonyl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl)acetate is COC(=O)CC1CCn2c1c(Br)c1c(S(C)(=O)=O)cc(F)cc12.
What is the InChIKey of methyl 2-(4-bromo-7-fluoro-5-methylsulfonyl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl)acetate?
The InChIKey is WMMCJHIFPKNVAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrFNO4S/c1-22-12(19)5-8-3-4-18-10-6-9(17)7-11(23(2,20)21)13(10)14(16)15(8)18/h6-8H,3-5H2,1-2H3.
What are the key properties of methyl 2-(4-bromo-7-fluoro-5-methylsulfonyl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl)acetate?
methyl 2-(4-bromo-7-fluoro-5-methylsulfonyl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl)acetate has a molecular weight of 404.26 g/mol, XLogP of 3.00, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-bromo-7-fluoro-5-methylsulfonyl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl)acetate is sourced from PubChem (CID 86594294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).