2-[5-chloro-3-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]ethane-1,1-diol

C23H28ClN3O5S — CID 71106472

IUPAC2-[5-chloro-3-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]ethane-1,1-diol
SMILESCC(C)Oc1ccc(S(=O)(=O)N2CCC(c3cn(CC(O)O)c4ncc(Cl)cc34)CC2)cc1
InChIInChI=1S/C23H28ClN3O5S/c1-15(2)32-18-3-5-19(6-4-18)33(30,31)27-9-7-16(8-10-27)21-13-26(14-22(28)29)23-20(21)11-17(24)12-25-23/h3-6,11-13,15-16,22,28-29H,7-10,14H2,1-2H3
InChIKeyXURMXMGKTJGTLY-UHFFFAOYSA-N
MW494.01 g/mol
LogP3.36
Rot. Bonds7

About 2-[5-chloro-3-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]ethane-1,1-diol

2-[5-chloro-3-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]ethane-1,1-diol (PubChem CID 71106472) has the molecular formula C23H28ClN3O5S and a molecular weight of 494.01 g/mol. Its IUPAC name is 2-[5-chloro-3-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]ethane-1,1-diol.

Molecular Properties

Compound Name2-[5-chloro-3-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]ethane-1,1-diol
PubChem CID71106472
Molecular FormulaC23H28ClN3O5S
Molecular Weight494.01 g/mol
Exact Mass493.14
IUPAC Name2-[5-chloro-3-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]ethane-1,1-diol
SMILESCC(C)Oc1ccc(S(=O)(=O)N2CCC(c3cn(CC(O)O)c4ncc(Cl)cc34)CC2)cc1
InChIInChI=1S/C23H28ClN3O5S/c1-15(2)32-18-3-5-19(6-4-18)33(30,31)27-9-7-16(8-10-27)21-13-26(14-22(28)29)23-20(21)11-17(24)12-25-23/h3-6,11-13,15-16,22,28-29H,7-10,14H2,1-2H3
InChIKeyXURMXMGKTJGTLY-UHFFFAOYSA-N
XLogP3.36
TPSA104.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.01
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[6-bromo-3-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methanesulfonic acid
CID 58130160
2-[6-cyano-3-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]acetic acid
CID 71106371
2-[3-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]-6-prop-2-ynoxypyrrolo[2,3-b]pyridin-1-yl]acetic acid
CID 59559456
2-[6-bromo-3-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]-N-[(2-methylpropan-2-yl)oxy]acetamide
CID 59559513
2-[7-chloro-3-[1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indol-1-yl]acetaldehyde
CID 88933218
formic acid;4-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]pyridine
CID 171678480
2-[5-methyl-3-[1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indol-1-yl]acetaldehyde
CID 88933179
2-[6-ethoxycarbonyl-3-[1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indol-1-yl]acetic acid
CID 70640245
2-[3-[1-(2-fluoro-4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]pyrrolo[2,3-c]pyridin-1-yl]acetic acid
CID 59559330
2-[5-phenyl-3-[1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indol-1-yl]acetaldehyde
CID 88933278
2-[6-morpholin-4-yl-3-[1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indol-1-yl]acetic acid;hydrochloride
CID 157185929
2-[6-fluoro-2-oxo-3-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]imidazo[4,5-b]pyridin-1-yl]acetic acid
CID 58380675

Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-3-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]ethane-1,1-diol?
The IUPAC name of 2-[5-chloro-3-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]ethane-1,1-diol (CID 71106472) is 2-[5-chloro-3-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]ethane-1,1-diol.
What is the SMILES notation for 2-[5-chloro-3-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]ethane-1,1-diol?
The canonical SMILES for 2-[5-chloro-3-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]ethane-1,1-diol is CC(C)Oc1ccc(S(=O)(=O)N2CCC(c3cn(CC(O)O)c4ncc(Cl)cc34)CC2)cc1.
What is the InChIKey of 2-[5-chloro-3-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]ethane-1,1-diol?
The InChIKey is XURMXMGKTJGTLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClN3O5S/c1-15(2)32-18-3-5-19(6-4-18)33(30,31)27-9-7-16(8-10-27)21-13-26(14-22(28)29)23-20(21)11-17(24)12-25-23/h3-6,11-13,15-16,22,28-29H,7-10,14H2,1-2H3.
What are the key properties of 2-[5-chloro-3-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]ethane-1,1-diol?
2-[5-chloro-3-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]ethane-1,1-diol has a molecular weight of 494.01 g/mol, XLogP of 3.36, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-chloro-3-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]ethane-1,1-diol is sourced from PubChem (CID 71106472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).