2,3-dimethyl-4-[5-[3-methyl-4-(1-methylpiperidin-4-yl)phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]benzamide

C36H38N4O3S — CID 175083791

IUPAC2,3-dimethyl-4-[5-[3-methyl-4-(1-methylpiperidin-4-yl)phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]benzamide
SMILESCc1ccc(S(=O)(=O)n2cc(-c3ccc(C(N)=O)c(C)c3C)c3cc(-c4ccc(C5CCN(C)CC5)c(C)c4)cnc32)cc1
InChIInChI=1S/C36H38N4O3S/c1-22-6-9-29(10-7-22)44(42,43)40-21-34(31-12-13-32(35(37)41)25(4)24(31)3)33-19-28(20-38-36(33)40)27-8-11-30(23(2)18-27)26-14-16-39(5)17-15-26/h6-13,18-21,26H,14-17H2,1-5H3,(H2,37,41)
InChIKeyZXGGCJWKIYKSPG-UHFFFAOYSA-N
MW606.79 g/mol
LogP6.75
Rot. Bonds6

About 2,3-dimethyl-4-[5-[3-methyl-4-(1-methylpiperidin-4-yl)phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]benzamide

2,3-dimethyl-4-[5-[3-methyl-4-(1-methylpiperidin-4-yl)phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]benzamide (PubChem CID 175083791) has the molecular formula C36H38N4O3S and a molecular weight of 606.79 g/mol. Its IUPAC name is 2,3-dimethyl-4-[5-[3-methyl-4-(1-methylpiperidin-4-yl)phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]benzamide.

Molecular Properties

Compound Name2,3-dimethyl-4-[5-[3-methyl-4-(1-methylpiperidin-4-yl)phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]benzamide
PubChem CID175083791
Molecular FormulaC36H38N4O3S
Molecular Weight606.79 g/mol
Exact Mass606.27
IUPAC Name2,3-dimethyl-4-[5-[3-methyl-4-(1-methylpiperidin-4-yl)phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]benzamide
SMILESCc1ccc(S(=O)(=O)n2cc(-c3ccc(C(N)=O)c(C)c3C)c3cc(-c4ccc(C5CCN(C)CC5)c(C)c4)cnc32)cc1
InChIInChI=1S/C36H38N4O3S/c1-22-6-9-29(10-7-22)44(42,43)40-21-34(31-12-13-32(35(37)41)25(4)24(31)3)33-19-28(20-38-36(33)40)27-8-11-30(23(2)18-27)26-14-16-39(5)17-15-26/h6-13,18-21,26H,14-17H2,1-5H3,(H2,37,41)
InChIKeyZXGGCJWKIYKSPG-UHFFFAOYSA-N
XLogP6.75
TPSA98.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.79
LogP ≤ 56.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2,3-dimethyl-4-[5-[3-methyl-4-(1-methylpiperidin-4-yl)phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[3-methyl-4-(1-methylpiperidin-4-yl)phenyl]-1-(4-methylphenyl)sulfonyl-3-phenylpyrrolo[2,3-b]pyridine
CID 175088289
2,3-dimethyl-4-[1-(4-methylphenyl)sulfonyl-5-[4-(4-methylpiperazin-1-yl)-3-(1H-pyrazol-4-yl)phenyl]pyrrolo[2,3-b]pyridin-3-yl]benzamide
CID 175083150
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
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
2,3-dimethyl-4-[5-(4-methylphenyl)sulfonyl-2-(8-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)pyrrolo[2,3-b]pyrazin-7-yl]benzamide;hydrochloride
CID 175560879
(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
4-[1-(4-methylphenyl)sulfonyl-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-b]pyridin-3-yl]phenol
CID 70648845
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-[1-(4-methylphenyl)sulfonyl-5-[4-(1-methylpiperidin-3-yl)phenyl]pyrrolo[2,3-b]pyridin-3-yl]benzamide
CID 175087120
4-[5-[3-cyano-4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-N,N-dimethylbenzamide
CID 152569225
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
5-[1-[2-(diethylamino)ethyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-3-carboxamide
CID 175067202

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-4-[5-[3-methyl-4-(1-methylpiperidin-4-yl)phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]benzamide?
The IUPAC name of 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) is 2,3-dimethyl-4-[5-[3-methyl-4-(1-methylpiperidin-4-yl)phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]benzamide.
What is the SMILES notation for 2,3-dimethyl-4-[5-[3-methyl-4-(1-methylpiperidin-4-yl)phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]benzamide?
The canonical SMILES for 2,3-dimethyl-4-[5-[3-methyl-4-(1-methylpiperidin-4-yl)phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]benzamide is Cc1ccc(S(=O)(=O)n2cc(-c3ccc(C(N)=O)c(C)c3C)c3cc(-c4ccc(C5CCN(C)CC5)c(C)c4)cnc32)cc1.
What is the InChIKey of 2,3-dimethyl-4-[5-[3-methyl-4-(1-methylpiperidin-4-yl)phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]benzamide?
The InChIKey is ZXGGCJWKIYKSPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38N4O3S/c1-22-6-9-29(10-7-22)44(42,43)40-21-34(31-12-13-32(35(37)41)25(4)24(31)3)33-19-28(20-38-36(33)40)27-8-11-30(23(2)18-27)26-14-16-39(5)17-15-26/h6-13,18-21,26H,14-17H2,1-5H3,(H2,37,41).
What are the key properties of 2,3-dimethyl-4-[5-[3-methyl-4-(1-methylpiperidin-4-yl)phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]benzamide?
2,3-dimethyl-4-[5-[3-methyl-4-(1-methylpiperidin-4-yl)phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]benzamide has a molecular weight of 606.79 g/mol, XLogP of 6.75, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-4-[5-[3-methyl-4-(1-methylpiperidin-4-yl)phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]benzamide is sourced from PubChem (CID 175083791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).