methyl 4-bromo-2-(2-fluoro-4-methylphenyl)-5-(1-phenylsulfanylpyrrolo[2,3-b]pyridin-4-yl)-1H-pyrrole-3-carboxylate

C26H19BrFN3O2S — CID 165392011

IUPACmethyl 4-bromo-2-(2-fluoro-4-methylphenyl)-5-(1-phenylsulfanylpyrrolo[2,3-b]pyridin-4-yl)-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(-c2ccc(C)cc2F)[nH]c(-c2ccnc3c2ccn3Sc2ccccc2)c1Br
InChIInChI=1S/C26H19BrFN3O2S/c1-15-8-9-19(20(28)14-15)23-21(26(32)33-2)22(27)24(30-23)17-10-12-29-25-18(17)11-13-31(25)34-16-6-4-3-5-7-16/h3-14,30H,1-2H3
InChIKeyCPGVHVDKFGEFII-UHFFFAOYSA-N
MW536.43 g/mol
LogP7.25
Rot. Bonds5

About methyl 4-bromo-2-(2-fluoro-4-methylphenyl)-5-(1-phenylsulfanylpyrrolo[2,3-b]pyridin-4-yl)-1H-pyrrole-3-carboxylate

methyl 4-bromo-2-(2-fluoro-4-methylphenyl)-5-(1-phenylsulfanylpyrrolo[2,3-b]pyridin-4-yl)-1H-pyrrole-3-carboxylate (PubChem CID 165392011) has the molecular formula C26H19BrFN3O2S and a molecular weight of 536.43 g/mol. Its IUPAC name is methyl 4-bromo-2-(2-fluoro-4-methylphenyl)-5-(1-phenylsulfanylpyrrolo[2,3-b]pyridin-4-yl)-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-bromo-2-(2-fluoro-4-methylphenyl)-5-(1-phenylsulfanylpyrrolo[2,3-b]pyridin-4-yl)-1H-pyrrole-3-carboxylate
PubChem CID165392011
Molecular FormulaC26H19BrFN3O2S
Molecular Weight536.43 g/mol
Exact Mass535.04
IUPAC Namemethyl 4-bromo-2-(2-fluoro-4-methylphenyl)-5-(1-phenylsulfanylpyrrolo[2,3-b]pyridin-4-yl)-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(-c2ccc(C)cc2F)[nH]c(-c2ccnc3c2ccn3Sc2ccccc2)c1Br
InChIInChI=1S/C26H19BrFN3O2S/c1-15-8-9-19(20(28)14-15)23-21(26(32)33-2)22(27)24(30-23)17-10-12-29-25-18(17)11-13-31(25)34-16-6-4-3-5-7-16/h3-14,30H,1-2H3
InChIKeyCPGVHVDKFGEFII-UHFFFAOYSA-N
XLogP7.25
TPSA59.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.43
LogP ≤ 57.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 4-bromo-2-(2-fluoro-4-methylphenyl)-5-(1-phenylsulfanylpyrrolo[2,3-b]pyridin-4-yl)-1H-pyrrole-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

1-Benzenesulfonyl-5-fluoro-2-bromomethyl-1H-pyrrolo[2,3-b]pyridine-3-carboxylic acid methyl ester
CID 58365012
methyl 4-[(Z)-2-cyclopentyl-1-(5-methyl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethenyl]-2-fluorobenzoate
CID 67227781
4-[2-cyclopentyl-1-(5-methyl-1H-pyrrolo[2,3-b]pyridin-2-yl)-vinyl]-2-fluoro-benzoic acid methyl ester
CID 67227782
4-[2-cyclopentyl-1-(5-methyl-1H-pyrrolo[2,3-b]pyridin-2-yl)-ethyl]-2-fluoro-benzoic acid methyl ester
CID 67227823
4-[2-cyclopentyl-1-(1H-pyrrolo[2,3-b]pyridin-2-yl)-ethyl]-2-fluoro-benzoic acid methyl ester
CID 67228094
methyl 4-[(Z)-2-cyclopentyl-1-(1H-pyrrolo[2,3-b]pyridin-2-yl)ethenyl]-3-fluorobenzoate
CID 67228564
4-[2-cyclopentyl-1-(1H-pyrrolo[2,3-b]pyridin-2-yl)-vinyl]-3-fluoro-benzoic acid methyl ester
CID 67228565
methyl 4-[(E)-1-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-2-yl]-2-cyclopentylethenyl]-2-fluorobenzoate
CID 67228609
4-[1-(1-benzenesulfonyl-1H-pyrrolo[2,3-b]pyridin-2-yl)-2-cyclopentyl-vinyl]-2-fluoro-benzoic acid methyl ester
CID 67228610
2-fluoro-4-[1-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-2-yl)-3-methyl-butyl]-benzoic acid methyl ester
CID 67229071
methyl 4-[(E)-1-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-2-yl]-2-cyclopentylethenyl]-3-fluorobenzoate
CID 67229123
4-[1-(1-benzenesulfonyl-1H-pyrrolo[2,3-b]pyridin-2-yl)-2-cyclopentyl-vinyl]-3-fluoro-benzoic acid methyl ester
CID 67229125

Frequently Asked Questions

What is the IUPAC name of methyl 4-bromo-2-(2-fluoro-4-methylphenyl)-5-(1-phenylsulfanylpyrrolo[2,3-b]pyridin-4-yl)-1H-pyrrole-3-carboxylate?
The IUPAC name of methyl 4-bromo-2-(2-fluoro-4-methylphenyl)-5-(1-phenylsulfanylpyrrolo[2,3-b]pyridin-4-yl)-1H-pyrrole-3-carboxylate (CID 165392011) is methyl 4-bromo-2-(2-fluoro-4-methylphenyl)-5-(1-phenylsulfanylpyrrolo[2,3-b]pyridin-4-yl)-1H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 4-bromo-2-(2-fluoro-4-methylphenyl)-5-(1-phenylsulfanylpyrrolo[2,3-b]pyridin-4-yl)-1H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 4-bromo-2-(2-fluoro-4-methylphenyl)-5-(1-phenylsulfanylpyrrolo[2,3-b]pyridin-4-yl)-1H-pyrrole-3-carboxylate is COC(=O)c1c(-c2ccc(C)cc2F)[nH]c(-c2ccnc3c2ccn3Sc2ccccc2)c1Br.
What is the InChIKey of methyl 4-bromo-2-(2-fluoro-4-methylphenyl)-5-(1-phenylsulfanylpyrrolo[2,3-b]pyridin-4-yl)-1H-pyrrole-3-carboxylate?
The InChIKey is CPGVHVDKFGEFII-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19BrFN3O2S/c1-15-8-9-19(20(28)14-15)23-21(26(32)33-2)22(27)24(30-23)17-10-12-29-25-18(17)11-13-31(25)34-16-6-4-3-5-7-16/h3-14,30H,1-2H3.
What are the key properties of methyl 4-bromo-2-(2-fluoro-4-methylphenyl)-5-(1-phenylsulfanylpyrrolo[2,3-b]pyridin-4-yl)-1H-pyrrole-3-carboxylate?
methyl 4-bromo-2-(2-fluoro-4-methylphenyl)-5-(1-phenylsulfanylpyrrolo[2,3-b]pyridin-4-yl)-1H-pyrrole-3-carboxylate has a molecular weight of 536.43 g/mol, XLogP of 7.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-bromo-2-(2-fluoro-4-methylphenyl)-5-(1-phenylsulfanylpyrrolo[2,3-b]pyridin-4-yl)-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 165392011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).