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1-[4-[3-(1H-indol-5-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]piperidin-4-one

C33H28N4O3S — CID 176725953

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC1-[4-[3-(1H-indol-5-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]piperidin-4-one
SMILESCc1ccc(S(=O)(=O)n2cc(-c3ccc4[nH]ccc4c3)c3cc(-c4ccc(N5CCC(=O)CC5)cc4)cnc32)cc1
InChIInChI=1S/C33H28N4O3S/c1-22-2-9-29(10-3-22)41(39,40)37-21-31(24-6-11-32-25(18-24)12-15-34-32)30-19-26(20-35-33(30)37)23-4-7-27(8-5-23)36-16-13-28(38)14-17-36/h2-12,15,18-21,34H,13-14,16-17H2,1H3
InChIKeyMHHJHYGFGCZGFQ-UHFFFAOYSA-N
MW560.68 g/mol
LogP6.57
Rot. Bonds5

About 1-[4-[3-(1H-indol-5-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]piperidin-4-one

1-[4-[3-(1H-indol-5-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]piperidin-4-one (PubChem CID 176725953) has the molecular formula C33H28N4O3S and a molecular weight of 560.68 g/mol. Its IUPAC name is 1-[4-[3-(1H-indol-5-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]piperidin-4-one.

Molecular Properties

Compound Name1-[4-[3-(1H-indol-5-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]piperidin-4-one
PubChem CID176725953
Molecular FormulaC33H28N4O3S
Molecular Weight560.68 g/mol
Exact Mass560.19
IUPAC Name1-[4-[3-(1H-indol-5-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]piperidin-4-one
SMILESCc1ccc(S(=O)(=O)n2cc(-c3ccc4[nH]ccc4c3)c3cc(-c4ccc(N5CCC(=O)CC5)cc4)cnc32)cc1
InChIInChI=1S/C33H28N4O3S/c1-22-2-9-29(10-3-22)41(39,40)37-21-31(24-6-11-32-25(18-24)12-15-34-32)30-19-26(20-35-33(30)37)23-4-7-27(8-5-23)36-16-13-28(38)14-17-36/h2-12,15,18-21,34H,13-14,16-17H2,1H3
InChIKeyMHHJHYGFGCZGFQ-UHFFFAOYSA-N
XLogP6.57
TPSA88.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.68
LogP ≤ 56.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(1H-indol-5-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]piperidin-4-one?
The IUPAC name of 1-[4-[3-(1H-indol-5-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]piperidin-4-one (CID 176725953) is 1-[4-[3-(1H-indol-5-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]piperidin-4-one.
What is the SMILES notation for 1-[4-[3-(1H-indol-5-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]piperidin-4-one?
The canonical SMILES for 1-[4-[3-(1H-indol-5-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]piperidin-4-one is Cc1ccc(S(=O)(=O)n2cc(-c3ccc4[nH]ccc4c3)c3cc(-c4ccc(N5CCC(=O)CC5)cc4)cnc32)cc1.
What is the InChIKey of 1-[4-[3-(1H-indol-5-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]piperidin-4-one?
The InChIKey is MHHJHYGFGCZGFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28N4O3S/c1-22-2-9-29(10-3-22)41(39,40)37-21-31(24-6-11-32-25(18-24)12-15-34-32)30-19-26(20-35-33(30)37)23-4-7-27(8-5-23)36-16-13-28(38)14-17-36/h2-12,15,18-21,34H,13-14,16-17H2,1H3.
What are the key properties of 1-[4-[3-(1H-indol-5-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]piperidin-4-one?
1-[4-[3-(1H-indol-5-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]piperidin-4-one has a molecular weight of 560.68 g/mol, XLogP of 6.57, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(1H-indol-5-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]piperidin-4-one is sourced from PubChem (CID 176725953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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