3-(1H-indol-5-yl)-1-(4-methylphenyl)sulfonyl-5-[4-(piperazin-1-ylmethyl)phenyl]pyrrolo[2,3-b]pyridine

C33H31N5O2S — CID 70115701

IUPAC3-(1H-indol-5-yl)-1-(4-methylphenyl)sulfonyl-5-[4-(piperazin-1-ylmethyl)phenyl]pyrrolo[2,3-b]pyridine
SMILESCc1ccc(S(=O)(=O)n2cc(-c3ccc4[nH]ccc4c3)c3cc(-c4ccc(CN5CCNCC5)cc4)cnc32)cc1
InChIInChI=1S/C33H31N5O2S/c1-23-2-9-29(10-3-23)41(39,40)38-22-31(26-8-11-32-27(18-26)12-13-35-32)30-19-28(20-36-33(30)38)25-6-4-24(5-7-25)21-37-16-14-34-15-17-37/h2-13,18-20,22,34-35H,14-17,21H2,1H3
InChIKeyMFEZNLOMQNHMCE-UHFFFAOYSA-N
MW561.71 g/mol
LogP5.80
Rot. Bonds6

About 3-(1H-indol-5-yl)-1-(4-methylphenyl)sulfonyl-5-[4-(piperazin-1-ylmethyl)phenyl]pyrrolo[2,3-b]pyridine

3-(1H-indol-5-yl)-1-(4-methylphenyl)sulfonyl-5-[4-(piperazin-1-ylmethyl)phenyl]pyrrolo[2,3-b]pyridine (PubChem CID 70115701) has the molecular formula C33H31N5O2S and a molecular weight of 561.71 g/mol. Its IUPAC name is 3-(1H-indol-5-yl)-1-(4-methylphenyl)sulfonyl-5-[4-(piperazin-1-ylmethyl)phenyl]pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name3-(1H-indol-5-yl)-1-(4-methylphenyl)sulfonyl-5-[4-(piperazin-1-ylmethyl)phenyl]pyrrolo[2,3-b]pyridine
PubChem CID70115701
Molecular FormulaC33H31N5O2S
Molecular Weight561.71 g/mol
Exact Mass561.22
IUPAC Name3-(1H-indol-5-yl)-1-(4-methylphenyl)sulfonyl-5-[4-(piperazin-1-ylmethyl)phenyl]pyrrolo[2,3-b]pyridine
SMILESCc1ccc(S(=O)(=O)n2cc(-c3ccc4[nH]ccc4c3)c3cc(-c4ccc(CN5CCNCC5)cc4)cnc32)cc1
InChIInChI=1S/C33H31N5O2S/c1-23-2-9-29(10-3-23)41(39,40)38-22-31(26-8-11-32-27(18-26)12-13-35-32)30-19-28(20-36-33(30)38)25-6-4-24(5-7-25)21-37-16-14-34-15-17-37/h2-13,18-20,22,34-35H,14-17,21H2,1H3
InChIKeyMFEZNLOMQNHMCE-UHFFFAOYSA-N
XLogP5.80
TPSA83.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.71
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(1H-indol-5-yl)-1-(4-methylphenyl)sulfonyl-5-[4-(piperazin-1-ylmethyl)phenyl]pyrrolo[2,3-b]pyridine?
The IUPAC name of 3-(1H-indol-5-yl)-1-(4-methylphenyl)sulfonyl-5-[4-(piperazin-1-ylmethyl)phenyl]pyrrolo[2,3-b]pyridine (CID 70115701) is 3-(1H-indol-5-yl)-1-(4-methylphenyl)sulfonyl-5-[4-(piperazin-1-ylmethyl)phenyl]pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 3-(1H-indol-5-yl)-1-(4-methylphenyl)sulfonyl-5-[4-(piperazin-1-ylmethyl)phenyl]pyrrolo[2,3-b]pyridine?
The canonical SMILES for 3-(1H-indol-5-yl)-1-(4-methylphenyl)sulfonyl-5-[4-(piperazin-1-ylmethyl)phenyl]pyrrolo[2,3-b]pyridine is Cc1ccc(S(=O)(=O)n2cc(-c3ccc4[nH]ccc4c3)c3cc(-c4ccc(CN5CCNCC5)cc4)cnc32)cc1.
What is the InChIKey of 3-(1H-indol-5-yl)-1-(4-methylphenyl)sulfonyl-5-[4-(piperazin-1-ylmethyl)phenyl]pyrrolo[2,3-b]pyridine?
The InChIKey is MFEZNLOMQNHMCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31N5O2S/c1-23-2-9-29(10-3-23)41(39,40)38-22-31(26-8-11-32-27(18-26)12-13-35-32)30-19-28(20-36-33(30)38)25-6-4-24(5-7-25)21-37-16-14-34-15-17-37/h2-13,18-20,22,34-35H,14-17,21H2,1H3.
What are the key properties of 3-(1H-indol-5-yl)-1-(4-methylphenyl)sulfonyl-5-[4-(piperazin-1-ylmethyl)phenyl]pyrrolo[2,3-b]pyridine?
3-(1H-indol-5-yl)-1-(4-methylphenyl)sulfonyl-5-[4-(piperazin-1-ylmethyl)phenyl]pyrrolo[2,3-b]pyridine has a molecular weight of 561.71 g/mol, XLogP of 5.80, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-indol-5-yl)-1-(4-methylphenyl)sulfonyl-5-[4-(piperazin-1-ylmethyl)phenyl]pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 70115701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).