5-[3-methyl-4-(1-methylpiperidin-4-yl)phenyl]-1-(4-methylphenyl)sulfonyl-3-phenylpyrrolo[2,3-b]pyridine

C33H33N3O2S — CID 175088289

IUPAC5-[3-methyl-4-(1-methylpiperidin-4-yl)phenyl]-1-(4-methylphenyl)sulfonyl-3-phenylpyrrolo[2,3-b]pyridine
SMILESCc1ccc(S(=O)(=O)n2cc(-c3ccccc3)c3cc(-c4ccc(C5CCN(C)CC5)c(C)c4)cnc32)cc1
InChIInChI=1S/C33H33N3O2S/c1-23-9-12-29(13-10-23)39(37,38)36-22-32(25-7-5-4-6-8-25)31-20-28(21-34-33(31)36)27-11-14-30(24(2)19-27)26-15-17-35(3)18-16-26/h4-14,19-22,26H,15-18H2,1-3H3
InChIKeyDRGMTHCUQUFDPJ-UHFFFAOYSA-N
MW535.71 g/mol
LogP7.03
Rot. Bonds5

About 5-[3-methyl-4-(1-methylpiperidin-4-yl)phenyl]-1-(4-methylphenyl)sulfonyl-3-phenylpyrrolo[2,3-b]pyridine

5-[3-methyl-4-(1-methylpiperidin-4-yl)phenyl]-1-(4-methylphenyl)sulfonyl-3-phenylpyrrolo[2,3-b]pyridine (PubChem CID 175088289) has the molecular formula C33H33N3O2S and a molecular weight of 535.71 g/mol. Its IUPAC name is 5-[3-methyl-4-(1-methylpiperidin-4-yl)phenyl]-1-(4-methylphenyl)sulfonyl-3-phenylpyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name5-[3-methyl-4-(1-methylpiperidin-4-yl)phenyl]-1-(4-methylphenyl)sulfonyl-3-phenylpyrrolo[2,3-b]pyridine
PubChem CID175088289
Molecular FormulaC33H33N3O2S
Molecular Weight535.71 g/mol
Exact Mass535.23
IUPAC Name5-[3-methyl-4-(1-methylpiperidin-4-yl)phenyl]-1-(4-methylphenyl)sulfonyl-3-phenylpyrrolo[2,3-b]pyridine
SMILESCc1ccc(S(=O)(=O)n2cc(-c3ccccc3)c3cc(-c4ccc(C5CCN(C)CC5)c(C)c4)cnc32)cc1
InChIInChI=1S/C33H33N3O2S/c1-23-9-12-29(13-10-23)39(37,38)36-22-32(25-7-5-4-6-8-25)31-20-28(21-34-33(31)36)27-11-14-30(24(2)19-27)26-15-17-35(3)18-16-26/h4-14,19-22,26H,15-18H2,1-3H3
InChIKeyDRGMTHCUQUFDPJ-UHFFFAOYSA-N
XLogP7.03
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.71
LogP ≤ 57.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2,3-dimethyl-4-[5-[3-methyl-4-(1-methylpiperidin-4-yl)phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]benzamide
CID 175083791
N,N-dimethyl-4-[5-[3-methyl-4-(1-methylpiperidin-3-yl)phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]benzamide
CID 155777493
5-bromo-1-(4-methylphenyl)sulfonyl-3-phenylpyrrolo[2,3-b]pyridine
CID 141325151
2-methyl-2-[4-[1-(4-methylphenyl)sulfonyl-5-phenylpyrrolo[2,3-b]pyridin-3-yl]phenyl]propanoic acid
CID 135062758
N-cyclopropyl-N-methyl-4-[5-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]benzamide
CID 155777428
4-[1-(4-methylphenyl)sulfonyl-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-b]pyridin-3-yl]phenol
CID 70648845
(1-methylazetidin-3-yl)-[4-[5-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]phenyl]methanone
CID 156778039
N,N-dimethyl-4-[1-(4-methylphenyl)sulfonyl-5-[4-(1-methylpiperidin-3-yl)phenyl]pyrrolo[2,3-b]pyridin-3-yl]benzamide
CID 175087120
1-(benzenesulfonyl)-5-(2-methoxyphenyl)-3-phenylpyrrolo[2,3-b]pyridine
CID 90239025
N,N-dimethyl-4-[5-[3-methyl-4-[(3S)-3-(methylamino)piperidin-1-yl]phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]benzamide
CID 155777158
N,N-dimethyl-4-[5-(7-methyl-2,3-dihydro-1H-isoindol-5-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]benzamide
CID 175138514
tert-butyl 4-[2-fluoro-4-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]piperidine-1-carboxylate
CID 90031356

Frequently Asked Questions

What is the IUPAC name of 5-[3-methyl-4-(1-methylpiperidin-4-yl)phenyl]-1-(4-methylphenyl)sulfonyl-3-phenylpyrrolo[2,3-b]pyridine?
The IUPAC name of 5-[3-methyl-4-(1-methylpiperidin-4-yl)phenyl]-1-(4-methylphenyl)sulfonyl-3-phenylpyrrolo[2,3-b]pyridine (CID 175088289) is 5-[3-methyl-4-(1-methylpiperidin-4-yl)phenyl]-1-(4-methylphenyl)sulfonyl-3-phenylpyrrolo[2,3-b]pyridine.
What is the SMILES notation for 5-[3-methyl-4-(1-methylpiperidin-4-yl)phenyl]-1-(4-methylphenyl)sulfonyl-3-phenylpyrrolo[2,3-b]pyridine?
The canonical SMILES for 5-[3-methyl-4-(1-methylpiperidin-4-yl)phenyl]-1-(4-methylphenyl)sulfonyl-3-phenylpyrrolo[2,3-b]pyridine is Cc1ccc(S(=O)(=O)n2cc(-c3ccccc3)c3cc(-c4ccc(C5CCN(C)CC5)c(C)c4)cnc32)cc1.
What is the InChIKey of 5-[3-methyl-4-(1-methylpiperidin-4-yl)phenyl]-1-(4-methylphenyl)sulfonyl-3-phenylpyrrolo[2,3-b]pyridine?
The InChIKey is DRGMTHCUQUFDPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33N3O2S/c1-23-9-12-29(13-10-23)39(37,38)36-22-32(25-7-5-4-6-8-25)31-20-28(21-34-33(31)36)27-11-14-30(24(2)19-27)26-15-17-35(3)18-16-26/h4-14,19-22,26H,15-18H2,1-3H3.
What are the key properties of 5-[3-methyl-4-(1-methylpiperidin-4-yl)phenyl]-1-(4-methylphenyl)sulfonyl-3-phenylpyrrolo[2,3-b]pyridine?
5-[3-methyl-4-(1-methylpiperidin-4-yl)phenyl]-1-(4-methylphenyl)sulfonyl-3-phenylpyrrolo[2,3-b]pyridine has a molecular weight of 535.71 g/mol, XLogP of 7.03, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-methyl-4-(1-methylpiperidin-4-yl)phenyl]-1-(4-methylphenyl)sulfonyl-3-phenylpyrrolo[2,3-b]pyridine is sourced from PubChem (CID 175088289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).