5-(4-hydroxy-2-methylphenyl)-3,3-dimethyl-N-[(4-methylsulfonylphenyl)methyl]-2H-pyrrolo[3,2-b]pyridine-1-carboxamide

C25H27N3O4S — CID 136607512

IUPAC5-(4-hydroxy-2-methylphenyl)-3,3-dimethyl-N-[(4-methylsulfonylphenyl)methyl]-2H-pyrrolo[3,2-b]pyridine-1-carboxamide
SMILESCc1cc(O)ccc1-c1ccc2c(n1)C(C)(C)CN2C(=O)NCc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C25H27N3O4S/c1-16-13-18(29)7-10-20(16)21-11-12-22-23(27-21)25(2,3)15-28(22)24(30)26-14-17-5-8-19(9-6-17)33(4,31)32/h5-13,29H,14-15H2,1-4H3,(H,26,30)
InChIKeySALAOYLHVCLEIE-UHFFFAOYSA-N
MW465.58 g/mol
LogP4.17
Rot. Bonds4

About 5-(4-hydroxy-2-methylphenyl)-3,3-dimethyl-N-[(4-methylsulfonylphenyl)methyl]-2H-pyrrolo[3,2-b]pyridine-1-carboxamide

5-(4-hydroxy-2-methylphenyl)-3,3-dimethyl-N-[(4-methylsulfonylphenyl)methyl]-2H-pyrrolo[3,2-b]pyridine-1-carboxamide (PubChem CID 136607512) has the molecular formula C25H27N3O4S and a molecular weight of 465.58 g/mol. Its IUPAC name is 5-(4-hydroxy-2-methylphenyl)-3,3-dimethyl-N-[(4-methylsulfonylphenyl)methyl]-2H-pyrrolo[3,2-b]pyridine-1-carboxamide.

Molecular Properties

Compound Name5-(4-hydroxy-2-methylphenyl)-3,3-dimethyl-N-[(4-methylsulfonylphenyl)methyl]-2H-pyrrolo[3,2-b]pyridine-1-carboxamide
PubChem CID136607512
Molecular FormulaC25H27N3O4S
Molecular Weight465.58 g/mol
Exact Mass465.17
IUPAC Name5-(4-hydroxy-2-methylphenyl)-3,3-dimethyl-N-[(4-methylsulfonylphenyl)methyl]-2H-pyrrolo[3,2-b]pyridine-1-carboxamide
SMILESCc1cc(O)ccc1-c1ccc2c(n1)C(C)(C)CN2C(=O)NCc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C25H27N3O4S/c1-16-13-18(29)7-10-20(16)21-11-12-22-23(27-21)25(2,3)15-28(22)24(30)26-14-17-5-8-19(9-6-17)33(4,31)32/h5-13,29H,14-15H2,1-4H3,(H,26,30)
InChIKeySALAOYLHVCLEIE-UHFFFAOYSA-N
XLogP4.17
TPSA99.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.58
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 5-(4-hydroxy-2-methylphenyl)-3,3-dimethyl-N-[(4-methylsulfonylphenyl)methyl]-2H-pyrrolo[3,2-b]pyridine-1-carboxamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(4-hydroxy-2-methylphenyl)-3,3-dimethyl-N-[(4-methylsulfonylphenyl)methyl]-2H-pyrrolo[3,2-b]pyridine-1-carboxamide?
The IUPAC name of 5-(4-hydroxy-2-methylphenyl)-3,3-dimethyl-N-[(4-methylsulfonylphenyl)methyl]-2H-pyrrolo[3,2-b]pyridine-1-carboxamide (CID 136607512) is 5-(4-hydroxy-2-methylphenyl)-3,3-dimethyl-N-[(4-methylsulfonylphenyl)methyl]-2H-pyrrolo[3,2-b]pyridine-1-carboxamide.
What is the SMILES notation for 5-(4-hydroxy-2-methylphenyl)-3,3-dimethyl-N-[(4-methylsulfonylphenyl)methyl]-2H-pyrrolo[3,2-b]pyridine-1-carboxamide?
The canonical SMILES for 5-(4-hydroxy-2-methylphenyl)-3,3-dimethyl-N-[(4-methylsulfonylphenyl)methyl]-2H-pyrrolo[3,2-b]pyridine-1-carboxamide is Cc1cc(O)ccc1-c1ccc2c(n1)C(C)(C)CN2C(=O)NCc1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 5-(4-hydroxy-2-methylphenyl)-3,3-dimethyl-N-[(4-methylsulfonylphenyl)methyl]-2H-pyrrolo[3,2-b]pyridine-1-carboxamide?
The InChIKey is SALAOYLHVCLEIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O4S/c1-16-13-18(29)7-10-20(16)21-11-12-22-23(27-21)25(2,3)15-28(22)24(30)26-14-17-5-8-19(9-6-17)33(4,31)32/h5-13,29H,14-15H2,1-4H3,(H,26,30).
What are the key properties of 5-(4-hydroxy-2-methylphenyl)-3,3-dimethyl-N-[(4-methylsulfonylphenyl)methyl]-2H-pyrrolo[3,2-b]pyridine-1-carboxamide?
5-(4-hydroxy-2-methylphenyl)-3,3-dimethyl-N-[(4-methylsulfonylphenyl)methyl]-2H-pyrrolo[3,2-b]pyridine-1-carboxamide has a molecular weight of 465.58 g/mol, XLogP of 4.17, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-hydroxy-2-methylphenyl)-3,3-dimethyl-N-[(4-methylsulfonylphenyl)methyl]-2H-pyrrolo[3,2-b]pyridine-1-carboxamide is sourced from PubChem (CID 136607512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).