1-[3-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-5-yl]propan-2-one

C17H15BrN2O3S — CID 161088350

IUPAC1-[3-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-5-yl]propan-2-one
SMILESCC(=O)Cc1cc2c(Br)cn(S(=O)(=O)c3ccc(C)cc3)c2cn1
InChIInChI=1S/C17H15BrN2O3S/c1-11-3-5-14(6-4-11)24(22,23)20-10-16(18)15-8-13(7-12(2)21)19-9-17(15)20/h3-6,8-10H,7H2,1-2H3
InChIKeyXCGCMZYEACLKCY-UHFFFAOYSA-N
MW407.29 g/mol
LogP3.48
Rot. Bonds4

About 1-[3-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-5-yl]propan-2-one

1-[3-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-5-yl]propan-2-one (PubChem CID 161088350) has the molecular formula C17H15BrN2O3S and a molecular weight of 407.29 g/mol. Its IUPAC name is 1-[3-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-5-yl]propan-2-one.

Molecular Properties

Compound Name1-[3-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-5-yl]propan-2-one
PubChem CID161088350
Molecular FormulaC17H15BrN2O3S
Molecular Weight407.29 g/mol
Exact Mass406.00
IUPAC Name1-[3-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-5-yl]propan-2-one
SMILESCC(=O)Cc1cc2c(Br)cn(S(=O)(=O)c3ccc(C)cc3)c2cn1
InChIInChI=1S/C17H15BrN2O3S/c1-11-3-5-14(6-4-11)24(22,23)20-10-16(18)15-8-13(7-12(2)21)19-9-17(15)20/h3-6,8-10H,7H2,1-2H3
InChIKeyXCGCMZYEACLKCY-UHFFFAOYSA-N
XLogP3.48
TPSA69.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.29
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

CID 161088348
CID 161088348
6-bromo-3-ethyl-1-(4-methylphenyl)sulfonylpyrrolo[3,2-c]pyridine
CID 123815720
6-bromo-3-methyl-1-(4-methylphenyl)sulfonylpyrrolo[3,2-c]pyridine
CID 144813630
1-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]ethanone
CID 73014138
1-[1-(4-methylphenyl)sulfonyl-4-(2-oxopropyl)pyrrol-3-yl]propan-2-one
CID 71680984
1-(4-methylphenyl)sulfonyl-3-propan-2-ylpyrrolo[2,3-c]pyridine-5-carbaldehyde
CID 155268495
7-bromo-3-ethyl-1-(4-methylphenyl)sulfonylindole
CID 173164693
3-bromo-5,7-difluoro-1-(4-methylphenyl)sulfonylindole
CID 118871807
methyl 4-bromo-3-chloro-1-(4-methylphenyl)sulfonylpyrrole-2-carboxylate
CID 155367747
3-bromo-1-(4-methylphenyl)sulfonyl-4-prop-2-enylindole
CID 11280729
5-bromo-1-(4-methylphenyl)sulfonyl-3-pyrimidin-5-ylindole
CID 10002663
[4-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]methanol
CID 68791607

Frequently Asked Questions

What is the IUPAC name of 1-[3-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-5-yl]propan-2-one?
The IUPAC name of 1-[3-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-5-yl]propan-2-one (CID 161088350) is 1-[3-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-5-yl]propan-2-one.
What is the SMILES notation for 1-[3-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-5-yl]propan-2-one?
The canonical SMILES for 1-[3-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-5-yl]propan-2-one is CC(=O)Cc1cc2c(Br)cn(S(=O)(=O)c3ccc(C)cc3)c2cn1.
What is the InChIKey of 1-[3-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-5-yl]propan-2-one?
The InChIKey is XCGCMZYEACLKCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrN2O3S/c1-11-3-5-14(6-4-11)24(22,23)20-10-16(18)15-8-13(7-12(2)21)19-9-17(15)20/h3-6,8-10H,7H2,1-2H3.
What are the key properties of 1-[3-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-5-yl]propan-2-one?
1-[3-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-5-yl]propan-2-one has a molecular weight of 407.29 g/mol, XLogP of 3.48, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-5-yl]propan-2-one is sourced from PubChem (CID 161088350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).