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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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).