methyl 3-bromo-5-[6-fluoro-1-(4-methylphenyl)sulfonylindol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylate

C24H22BrFN2O4S — CID 146315764

IUPACmethyl 3-bromo-5-[6-fluoro-1-(4-methylphenyl)sulfonylindol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1[nH]c(-c2cc(F)cc3c2ccn3S(=O)(=O)c2ccc(C)cc2)c(C(C)C)c1Br
InChIInChI=1S/C24H22BrFN2O4S/c1-13(2)20-21(25)23(24(29)32-4)27-22(20)18-11-15(26)12-19-17(18)9-10-28(19)33(30,31)16-7-5-14(3)6-8-16/h5-13,27H,1-4H3
InChIKeyQZWACRMFHJHDJX-UHFFFAOYSA-N
MW533.42 g/mol
LogP5.99
Rot. Bonds5

About methyl 3-bromo-5-[6-fluoro-1-(4-methylphenyl)sulfonylindol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylate

methyl 3-bromo-5-[6-fluoro-1-(4-methylphenyl)sulfonylindol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylate (PubChem CID 146315764) has the molecular formula C24H22BrFN2O4S and a molecular weight of 533.42 g/mol. Its IUPAC name is methyl 3-bromo-5-[6-fluoro-1-(4-methylphenyl)sulfonylindol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-bromo-5-[6-fluoro-1-(4-methylphenyl)sulfonylindol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylate
PubChem CID146315764
Molecular FormulaC24H22BrFN2O4S
Molecular Weight533.42 g/mol
Exact Mass532.05
IUPAC Namemethyl 3-bromo-5-[6-fluoro-1-(4-methylphenyl)sulfonylindol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1[nH]c(-c2cc(F)cc3c2ccn3S(=O)(=O)c2ccc(C)cc2)c(C(C)C)c1Br
InChIInChI=1S/C24H22BrFN2O4S/c1-13(2)20-21(25)23(24(29)32-4)27-22(20)18-11-15(26)12-19-17(18)9-10-28(19)33(30,31)16-7-5-14(3)6-8-16/h5-13,27H,1-4H3
InChIKeyQZWACRMFHJHDJX-UHFFFAOYSA-N
XLogP5.99
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.42
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 3-bromo-5-[6-fluoro-1-(4-methylphenyl)sulfonylindol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-5-[6-fluoro-1-(4-methylphenyl)sulfonylindol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylate?
The IUPAC name of methyl 3-bromo-5-[6-fluoro-1-(4-methylphenyl)sulfonylindol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylate (CID 146315764) is methyl 3-bromo-5-[6-fluoro-1-(4-methylphenyl)sulfonylindol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for methyl 3-bromo-5-[6-fluoro-1-(4-methylphenyl)sulfonylindol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylate?
The canonical SMILES for methyl 3-bromo-5-[6-fluoro-1-(4-methylphenyl)sulfonylindol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylate is COC(=O)c1[nH]c(-c2cc(F)cc3c2ccn3S(=O)(=O)c2ccc(C)cc2)c(C(C)C)c1Br.
What is the InChIKey of methyl 3-bromo-5-[6-fluoro-1-(4-methylphenyl)sulfonylindol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylate?
The InChIKey is QZWACRMFHJHDJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22BrFN2O4S/c1-13(2)20-21(25)23(24(29)32-4)27-22(20)18-11-15(26)12-19-17(18)9-10-28(19)33(30,31)16-7-5-14(3)6-8-16/h5-13,27H,1-4H3.
What are the key properties of methyl 3-bromo-5-[6-fluoro-1-(4-methylphenyl)sulfonylindol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylate?
methyl 3-bromo-5-[6-fluoro-1-(4-methylphenyl)sulfonylindol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylate has a molecular weight of 533.42 g/mol, XLogP of 5.99, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-bromo-5-[6-fluoro-1-(4-methylphenyl)sulfonylindol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 146315764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).