4-[1-(4-methylphenyl)sulfonyl-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-b]pyridin-3-yl]phenol

C32H32N4O3S — CID 70648845

IUPAC4-[1-(4-methylphenyl)sulfonyl-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-b]pyridin-3-yl]phenol
SMILESCc1ccc(S(=O)(=O)n2cc(-c3ccc(O)cc3)c3cc(-c4ccc(CN5CCN(C)CC5)cc4)cnc32)cc1
InChIInChI=1S/C32H32N4O3S/c1-23-3-13-29(14-4-23)40(38,39)36-22-31(26-9-11-28(37)12-10-26)30-19-27(20-33-32(30)36)25-7-5-24(6-8-25)21-35-17-15-34(2)16-18-35/h3-14,19-20,22,37H,15-18,21H2,1-2H3
InChIKeyLKOYYTKEJSGBDW-UHFFFAOYSA-N
MW552.70 g/mol
LogP5.37
Rot. Bonds6

About 4-[1-(4-methylphenyl)sulfonyl-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-b]pyridin-3-yl]phenol

4-[1-(4-methylphenyl)sulfonyl-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-b]pyridin-3-yl]phenol (PubChem CID 70648845) has the molecular formula C32H32N4O3S and a molecular weight of 552.70 g/mol. Its IUPAC name is 4-[1-(4-methylphenyl)sulfonyl-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-b]pyridin-3-yl]phenol.

Molecular Properties

Compound Name4-[1-(4-methylphenyl)sulfonyl-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-b]pyridin-3-yl]phenol
PubChem CID70648845
Molecular FormulaC32H32N4O3S
Molecular Weight552.70 g/mol
Exact Mass552.22
IUPAC Name4-[1-(4-methylphenyl)sulfonyl-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-b]pyridin-3-yl]phenol
SMILESCc1ccc(S(=O)(=O)n2cc(-c3ccc(O)cc3)c3cc(-c4ccc(CN5CCN(C)CC5)cc4)cnc32)cc1
InChIInChI=1S/C32H32N4O3S/c1-23-3-13-29(14-4-23)40(38,39)36-22-31(26-9-11-28(37)12-10-26)30-19-27(20-33-32(30)36)25-7-5-24(6-8-25)21-35-17-15-34(2)16-18-35/h3-14,19-20,22,37H,15-18,21H2,1-2H3
InChIKeyLKOYYTKEJSGBDW-UHFFFAOYSA-N
XLogP5.37
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.70
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-methylphenyl)sulfonyl-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-b]pyridin-3-yl]phenol?
The IUPAC name of 4-[1-(4-methylphenyl)sulfonyl-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-b]pyridin-3-yl]phenol (CID 70648845) is 4-[1-(4-methylphenyl)sulfonyl-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-b]pyridin-3-yl]phenol.
What is the SMILES notation for 4-[1-(4-methylphenyl)sulfonyl-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-b]pyridin-3-yl]phenol?
The canonical SMILES for 4-[1-(4-methylphenyl)sulfonyl-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-b]pyridin-3-yl]phenol is Cc1ccc(S(=O)(=O)n2cc(-c3ccc(O)cc3)c3cc(-c4ccc(CN5CCN(C)CC5)cc4)cnc32)cc1.
What is the InChIKey of 4-[1-(4-methylphenyl)sulfonyl-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-b]pyridin-3-yl]phenol?
The InChIKey is LKOYYTKEJSGBDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N4O3S/c1-23-3-13-29(14-4-23)40(38,39)36-22-31(26-9-11-28(37)12-10-26)30-19-27(20-33-32(30)36)25-7-5-24(6-8-25)21-35-17-15-34(2)16-18-35/h3-14,19-20,22,37H,15-18,21H2,1-2H3.
What are the key properties of 4-[1-(4-methylphenyl)sulfonyl-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-b]pyridin-3-yl]phenol?
4-[1-(4-methylphenyl)sulfonyl-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-b]pyridin-3-yl]phenol has a molecular weight of 552.70 g/mol, XLogP of 5.37, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-methylphenyl)sulfonyl-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-b]pyridin-3-yl]phenol is sourced from PubChem (CID 70648845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).