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

C35H35N5O2S — CID 70649711

IUPAC3-(1H-indol-5-yl)-2-methyl-1-(4-methylphenyl)sulfonyl-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-b]pyridine
SMILESCc1ccc(S(=O)(=O)n2c(C)c(-c3ccc4[nH]ccc4c3)c3cc(-c4ccc(CN5CCN(C)CC5)cc4)cnc32)cc1
InChIInChI=1S/C35H35N5O2S/c1-24-4-11-31(12-5-24)43(41,42)40-25(2)34(29-10-13-33-28(20-29)14-15-36-33)32-21-30(22-37-35(32)40)27-8-6-26(7-9-27)23-39-18-16-38(3)17-19-39/h4-15,20-22,36H,16-19,23H2,1-3H3
InChIKeyQCFRDTAIZLTPLR-UHFFFAOYSA-N
MW589.77 g/mol
LogP6.45
Rot. Bonds6

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

3-(1H-indol-5-yl)-2-methyl-1-(4-methylphenyl)sulfonyl-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-b]pyridine (PubChem CID 70649711) has the molecular formula C35H35N5O2S and a molecular weight of 589.77 g/mol. Its IUPAC name is 3-(1H-indol-5-yl)-2-methyl-1-(4-methylphenyl)sulfonyl-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name3-(1H-indol-5-yl)-2-methyl-1-(4-methylphenyl)sulfonyl-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-b]pyridine
PubChem CID70649711
Molecular FormulaC35H35N5O2S
Molecular Weight589.77 g/mol
Exact Mass589.25
IUPAC Name3-(1H-indol-5-yl)-2-methyl-1-(4-methylphenyl)sulfonyl-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-b]pyridine
SMILESCc1ccc(S(=O)(=O)n2c(C)c(-c3ccc4[nH]ccc4c3)c3cc(-c4ccc(CN5CCN(C)CC5)cc4)cnc32)cc1
InChIInChI=1S/C35H35N5O2S/c1-24-4-11-31(12-5-24)43(41,42)40-25(2)34(29-10-13-33-28(20-29)14-15-36-33)32-21-30(22-37-35(32)40)27-8-6-26(7-9-27)23-39-18-16-38(3)17-19-39/h4-15,20-22,36H,16-19,23H2,1-3H3
InChIKeyQCFRDTAIZLTPLR-UHFFFAOYSA-N
XLogP6.45
TPSA74.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.77
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(1H-indol-5-yl)-2-methyl-1-(4-methylphenyl)sulfonyl-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-b]pyridine?
The IUPAC name of 3-(1H-indol-5-yl)-2-methyl-1-(4-methylphenyl)sulfonyl-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-b]pyridine (CID 70649711) is 3-(1H-indol-5-yl)-2-methyl-1-(4-methylphenyl)sulfonyl-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 3-(1H-indol-5-yl)-2-methyl-1-(4-methylphenyl)sulfonyl-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-b]pyridine?
The canonical SMILES for 3-(1H-indol-5-yl)-2-methyl-1-(4-methylphenyl)sulfonyl-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-b]pyridine is Cc1ccc(S(=O)(=O)n2c(C)c(-c3ccc4[nH]ccc4c3)c3cc(-c4ccc(CN5CCN(C)CC5)cc4)cnc32)cc1.
What is the InChIKey of 3-(1H-indol-5-yl)-2-methyl-1-(4-methylphenyl)sulfonyl-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-b]pyridine?
The InChIKey is QCFRDTAIZLTPLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35N5O2S/c1-24-4-11-31(12-5-24)43(41,42)40-25(2)34(29-10-13-33-28(20-29)14-15-36-33)32-21-30(22-37-35(32)40)27-8-6-26(7-9-27)23-39-18-16-38(3)17-19-39/h4-15,20-22,36H,16-19,23H2,1-3H3.
What are the key properties of 3-(1H-indol-5-yl)-2-methyl-1-(4-methylphenyl)sulfonyl-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-b]pyridine?
3-(1H-indol-5-yl)-2-methyl-1-(4-methylphenyl)sulfonyl-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-b]pyridine has a molecular weight of 589.77 g/mol, XLogP of 6.45, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-indol-5-yl)-2-methyl-1-(4-methylphenyl)sulfonyl-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 70649711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).