4-[3-[2-chloro-3-(2-hydroxyethyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]morpholin-3-one

C26H24ClN3O5S — CID 135331311

IUPAC4-[3-[2-chloro-3-(2-hydroxyethyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]morpholin-3-one
SMILESCc1ccc(S(=O)(=O)n2c(Cl)c(CCO)c3cc(-c4cccc(N5CCOCC5=O)c4)cnc32)cc1
InChIInChI=1S/C26H24ClN3O5S/c1-17-5-7-21(8-6-17)36(33,34)30-25(27)22(9-11-31)23-14-19(15-28-26(23)30)18-3-2-4-20(13-18)29-10-12-35-16-24(29)32/h2-8,13-15,31H,9-12,16H2,1H3
InChIKeyVFQGVSYARRNTSE-UHFFFAOYSA-N
MW526.01 g/mol
LogP3.80
Rot. Bonds6

About 4-[3-[2-chloro-3-(2-hydroxyethyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]morpholin-3-one

4-[3-[2-chloro-3-(2-hydroxyethyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]morpholin-3-one (PubChem CID 135331311) has the molecular formula C26H24ClN3O5S and a molecular weight of 526.01 g/mol. Its IUPAC name is 4-[3-[2-chloro-3-(2-hydroxyethyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]morpholin-3-one.

Molecular Properties

Compound Name4-[3-[2-chloro-3-(2-hydroxyethyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]morpholin-3-one
PubChem CID135331311
Molecular FormulaC26H24ClN3O5S
Molecular Weight526.01 g/mol
Exact Mass525.11
IUPAC Name4-[3-[2-chloro-3-(2-hydroxyethyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]morpholin-3-one
SMILESCc1ccc(S(=O)(=O)n2c(Cl)c(CCO)c3cc(-c4cccc(N5CCOCC5=O)c4)cnc32)cc1
InChIInChI=1S/C26H24ClN3O5S/c1-17-5-7-21(8-6-17)36(33,34)30-25(27)22(9-11-31)23-14-19(15-28-26(23)30)18-3-2-4-20(13-18)29-10-12-35-16-24(29)32/h2-8,13-15,31H,9-12,16H2,1H3
InChIKeyVFQGVSYARRNTSE-UHFFFAOYSA-N
XLogP3.80
TPSA101.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.01
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-[3-[3-(2-fluoroethyl)-2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]morpholin-3-one
CID 159967487
4-[3-(3-ethyl-2-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]morpholin-3-one
CID 142427968
4,10,16,22-tetrakis(3-methylphenyl)-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-3,11,15,23-tetrone
CID 100991495
4-[3-(2-methylprop-2-enoxy)phenyl]morpholin-3-one
CID 165482189
4-[5-tert-butyl-6-(6-chloro-3-pyridinyl)-3-pyridinyl]morpholin-3-one
CID 175857135
ethyl 4-[4-(3-oxomorpholin-4-yl)phenyl]sulfonylpiperazine-1-carboxylate
CID 110372453
1-[1-(3-chlorophenyl)-2-[cyclopropyl(methyl)amino]ethyl]-4-[1-(4-methylphenyl)sulfonyl-5-morpholin-4-ylpyrrolo[2,3-b]pyridin-3-yl]pyridin-2-one
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4-[1-(4-methylphenyl)sulfonyl-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-b]pyridin-3-yl]phenol
CID 70648845
1-[1-(3-chlorophenyl)-2-[cyclopropylmethyl(methyl)amino]ethyl]-4-[1-(4-methylphenyl)sulfonyl-5-morpholin-4-ylpyrrolo[2,3-b]pyridin-3-yl]pyridin-2-one
CID 168851089
4-[6-[9-(benzenesulfonyl)-3-chloropyrido[2,3-b]indol-6-yl]-3-pyridinyl]morpholine
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4-[4-[4-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]phenyl]morpholine
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Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-chloro-3-(2-hydroxyethyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]morpholin-3-one?
The IUPAC name of 4-[3-[2-chloro-3-(2-hydroxyethyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]morpholin-3-one (CID 135331311) is 4-[3-[2-chloro-3-(2-hydroxyethyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]morpholin-3-one.
What is the SMILES notation for 4-[3-[2-chloro-3-(2-hydroxyethyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]morpholin-3-one?
The canonical SMILES for 4-[3-[2-chloro-3-(2-hydroxyethyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]morpholin-3-one is Cc1ccc(S(=O)(=O)n2c(Cl)c(CCO)c3cc(-c4cccc(N5CCOCC5=O)c4)cnc32)cc1.
What is the InChIKey of 4-[3-[2-chloro-3-(2-hydroxyethyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]morpholin-3-one?
The InChIKey is VFQGVSYARRNTSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClN3O5S/c1-17-5-7-21(8-6-17)36(33,34)30-25(27)22(9-11-31)23-14-19(15-28-26(23)30)18-3-2-4-20(13-18)29-10-12-35-16-24(29)32/h2-8,13-15,31H,9-12,16H2,1H3.
What are the key properties of 4-[3-[2-chloro-3-(2-hydroxyethyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]morpholin-3-one?
4-[3-[2-chloro-3-(2-hydroxyethyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]morpholin-3-one has a molecular weight of 526.01 g/mol, XLogP of 3.80, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-chloro-3-(2-hydroxyethyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]morpholin-3-one is sourced from PubChem (CID 135331311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).