4-[4-[1,4-dimethyl-2-(4-methylsulfonylphenyl)pyrrolo[3,2-c]pyridin-6-yl]phenyl]-1-propan-2-ylpiperidin-4-ol

C30H35N3O3S — CID 162736408

IUPAC4-[4-[1,4-dimethyl-2-(4-methylsulfonylphenyl)pyrrolo[3,2-c]pyridin-6-yl]phenyl]-1-propan-2-ylpiperidin-4-ol
SMILESCc1nc(-c2ccc(C3(O)CCN(C(C)C)CC3)cc2)cc2c1cc(-c1ccc(S(C)(=O)=O)cc1)n2C
InChIInChI=1S/C30H35N3O3S/c1-20(2)33-16-14-30(34,15-17-33)24-10-6-22(7-11-24)27-19-29-26(21(3)31-27)18-28(32(29)4)23-8-12-25(13-9-23)37(5,35)36/h6-13,18-20,34H,14-17H2,1-5H3
InChIKeyLHZXMKZGRHUHHF-UHFFFAOYSA-N
MW517.70 g/mol
LogP5.31
Rot. Bonds5

About 4-[4-[1,4-dimethyl-2-(4-methylsulfonylphenyl)pyrrolo[3,2-c]pyridin-6-yl]phenyl]-1-propan-2-ylpiperidin-4-ol

4-[4-[1,4-dimethyl-2-(4-methylsulfonylphenyl)pyrrolo[3,2-c]pyridin-6-yl]phenyl]-1-propan-2-ylpiperidin-4-ol (PubChem CID 162736408) has the molecular formula C30H35N3O3S and a molecular weight of 517.70 g/mol. Its IUPAC name is 4-[4-[1,4-dimethyl-2-(4-methylsulfonylphenyl)pyrrolo[3,2-c]pyridin-6-yl]phenyl]-1-propan-2-ylpiperidin-4-ol.

Molecular Properties

Compound Name4-[4-[1,4-dimethyl-2-(4-methylsulfonylphenyl)pyrrolo[3,2-c]pyridin-6-yl]phenyl]-1-propan-2-ylpiperidin-4-ol
PubChem CID162736408
Molecular FormulaC30H35N3O3S
Molecular Weight517.70 g/mol
Exact Mass517.24
IUPAC Name4-[4-[1,4-dimethyl-2-(4-methylsulfonylphenyl)pyrrolo[3,2-c]pyridin-6-yl]phenyl]-1-propan-2-ylpiperidin-4-ol
SMILESCc1nc(-c2ccc(C3(O)CCN(C(C)C)CC3)cc2)cc2c1cc(-c1ccc(S(C)(=O)=O)cc1)n2C
InChIInChI=1S/C30H35N3O3S/c1-20(2)33-16-14-30(34,15-17-33)24-10-6-22(7-11-24)27-19-29-26(21(3)31-27)18-28(32(29)4)23-8-12-25(13-9-23)37(5,35)36/h6-13,18-20,34H,14-17H2,1-5H3
InChIKeyLHZXMKZGRHUHHF-UHFFFAOYSA-N
XLogP5.31
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.70
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1,4-dimethyl-2-(3-methylsulfonylphenyl)-6-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pyrrolo[3,2-c]pyridine
CID 162736348
1-cyclopropyl-4-[4-[1,4-dimethyl-2-(4-methylsulfonylphenyl)pyrrolo[3,2-c]pyridin-6-yl]-2-fluorophenyl]piperidin-4-ol
CID 162736435
4-[4-[1,4-dimethyl-2-(4-methylsulfonylphenyl)pyrrolo[3,2-c]pyridin-6-yl]-2,5-difluorophenyl]-1-(2-methylpropyl)piperidin-4-ol
CID 162736415
4-[4-[[4-[1,4-dimethyl-2-(4-methylsulfonylphenyl)pyrrolo[3,2-c]pyridin-6-yl]phenyl]methyl]piperazin-1-yl]-2-methylbutan-2-ol;ethane
CID 162736287
3-[(1R)-5-[[4-[1,4-dimethyl-2-(4-methylsulfonylphenyl)pyrrolo[3,2-c]pyridin-6-yl]phenyl]methyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]-2,2-dimethylpropan-1-ol
CID 175694502
6-(2,5-difluoro-4-piperazin-1-ylphenyl)-1,4-dimethyl-2-(4-methylsulfonylphenyl)pyrrolo[3,2-c]pyridine
CID 162736419
4-[1,4-dimethyl-6-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]pyrrolo[3,2-c]pyridin-2-yl]-N,N-dimethylbenzenesulfonamide
CID 162736410
4-(4-fluorophenyl)-1-[6-(4-methylsulfonylphenyl)pyrazin-2-yl]piperidin-4-ol
CID 155263877
1,4-dimethyl-6-[4-[7-(2-methylpropyl)-2,7-diazaspiro[3.5]nonan-2-yl]phenyl]-2-(4-methylsulfonylphenyl)imidazo[4,5-c]pyridine
CID 169154282
6-chloro-1-cyclopropyl-4-methyl-2-(4-methylsulfonylphenyl)pyrrolo[3,2-c]pyridine
CID 162736463
4-(5-methyl-3-pyridinyl)-1-propan-2-ylpiperidin-4-ol
CID 115373578
1,5-dimethyl-2-(4-methylsulfonylphenyl)-6-[1-(1-propan-2-ylpiperidin-4-yl)piperidin-4-yl]benzimidazole
CID 162736076

Frequently Asked Questions

What is the IUPAC name of 4-[4-[1,4-dimethyl-2-(4-methylsulfonylphenyl)pyrrolo[3,2-c]pyridin-6-yl]phenyl]-1-propan-2-ylpiperidin-4-ol?
The IUPAC name of 4-[4-[1,4-dimethyl-2-(4-methylsulfonylphenyl)pyrrolo[3,2-c]pyridin-6-yl]phenyl]-1-propan-2-ylpiperidin-4-ol (CID 162736408) is 4-[4-[1,4-dimethyl-2-(4-methylsulfonylphenyl)pyrrolo[3,2-c]pyridin-6-yl]phenyl]-1-propan-2-ylpiperidin-4-ol.
What is the SMILES notation for 4-[4-[1,4-dimethyl-2-(4-methylsulfonylphenyl)pyrrolo[3,2-c]pyridin-6-yl]phenyl]-1-propan-2-ylpiperidin-4-ol?
The canonical SMILES for 4-[4-[1,4-dimethyl-2-(4-methylsulfonylphenyl)pyrrolo[3,2-c]pyridin-6-yl]phenyl]-1-propan-2-ylpiperidin-4-ol is Cc1nc(-c2ccc(C3(O)CCN(C(C)C)CC3)cc2)cc2c1cc(-c1ccc(S(C)(=O)=O)cc1)n2C.
What is the InChIKey of 4-[4-[1,4-dimethyl-2-(4-methylsulfonylphenyl)pyrrolo[3,2-c]pyridin-6-yl]phenyl]-1-propan-2-ylpiperidin-4-ol?
The InChIKey is LHZXMKZGRHUHHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N3O3S/c1-20(2)33-16-14-30(34,15-17-33)24-10-6-22(7-11-24)27-19-29-26(21(3)31-27)18-28(32(29)4)23-8-12-25(13-9-23)37(5,35)36/h6-13,18-20,34H,14-17H2,1-5H3.
What are the key properties of 4-[4-[1,4-dimethyl-2-(4-methylsulfonylphenyl)pyrrolo[3,2-c]pyridin-6-yl]phenyl]-1-propan-2-ylpiperidin-4-ol?
4-[4-[1,4-dimethyl-2-(4-methylsulfonylphenyl)pyrrolo[3,2-c]pyridin-6-yl]phenyl]-1-propan-2-ylpiperidin-4-ol has a molecular weight of 517.70 g/mol, XLogP of 5.31, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[1,4-dimethyl-2-(4-methylsulfonylphenyl)pyrrolo[3,2-c]pyridin-6-yl]phenyl]-1-propan-2-ylpiperidin-4-ol is sourced from PubChem (CID 162736408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).