[6-bromo-3-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]-phenylmethanone

C28H28BrN3O4S — CID 59559474

IUPAC[6-bromo-3-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]-phenylmethanone
SMILESCC(C)Oc1ccc(S(=O)(=O)N2CCC(c3cn(C(=O)c4ccccc4)c4nc(Br)ccc34)CC2)cc1
InChIInChI=1S/C28H28BrN3O4S/c1-19(2)36-22-8-10-23(11-9-22)37(34,35)31-16-14-20(15-17-31)25-18-32(27-24(25)12-13-26(29)30-27)28(33)21-6-4-3-5-7-21/h3-13,18-20H,14-17H2,1-2H3
InChIKeyKOVSIPPTBOUMOR-UHFFFAOYSA-N
MW582.52 g/mol
LogP5.84
Rot. Bonds6

About [6-bromo-3-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]-phenylmethanone

[6-bromo-3-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]-phenylmethanone (PubChem CID 59559474) has the molecular formula C28H28BrN3O4S and a molecular weight of 582.52 g/mol. Its IUPAC name is [6-bromo-3-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[6-bromo-3-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]-phenylmethanone
PubChem CID59559474
Molecular FormulaC28H28BrN3O4S
Molecular Weight582.52 g/mol
Exact Mass581.10
IUPAC Name[6-bromo-3-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]-phenylmethanone
SMILESCC(C)Oc1ccc(S(=O)(=O)N2CCC(c3cn(C(=O)c4ccccc4)c4nc(Br)ccc34)CC2)cc1
InChIInChI=1S/C28H28BrN3O4S/c1-19(2)36-22-8-10-23(11-9-22)37(34,35)31-16-14-20(15-17-31)25-18-32(27-24(25)12-13-26(29)30-27)28(33)21-6-4-3-5-7-21/h3-13,18-20H,14-17H2,1-2H3
InChIKeyKOVSIPPTBOUMOR-UHFFFAOYSA-N
XLogP5.84
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.52
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [6-bromo-3-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]-phenylmethanone?
The IUPAC name of [6-bromo-3-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]-phenylmethanone (CID 59559474) is [6-bromo-3-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]-phenylmethanone.
What is the SMILES notation for [6-bromo-3-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]-phenylmethanone?
The canonical SMILES for [6-bromo-3-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]-phenylmethanone is CC(C)Oc1ccc(S(=O)(=O)N2CCC(c3cn(C(=O)c4ccccc4)c4nc(Br)ccc34)CC2)cc1.
What is the InChIKey of [6-bromo-3-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]-phenylmethanone?
The InChIKey is KOVSIPPTBOUMOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28BrN3O4S/c1-19(2)36-22-8-10-23(11-9-22)37(34,35)31-16-14-20(15-17-31)25-18-32(27-24(25)12-13-26(29)30-27)28(33)21-6-4-3-5-7-21/h3-13,18-20H,14-17H2,1-2H3.
What are the key properties of [6-bromo-3-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]-phenylmethanone?
[6-bromo-3-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]-phenylmethanone has a molecular weight of 582.52 g/mol, XLogP of 5.84, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-bromo-3-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]-phenylmethanone is sourced from PubChem (CID 59559474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).