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

C34H33N5O2S — CID 70115827

IUPAC1-(benzenesulfonyl)-3-(1H-indol-5-yl)-2-methyl-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-b]pyridine
SMILESCc1c(-c2ccc3[nH]ccc3c2)c2cc(-c3ccc(CN4CCN(C)CC4)cc3)cnc2n1S(=O)(=O)c1ccccc1
InChIInChI=1S/C34H33N5O2S/c1-24-33(28-12-13-32-27(20-28)14-15-35-32)31-21-29(22-36-34(31)39(24)42(40,41)30-6-4-3-5-7-30)26-10-8-25(9-11-26)23-38-18-16-37(2)17-19-38/h3-15,20-22,35H,16-19,23H2,1-2H3
InChIKeyKKWDROPFPUFJGI-UHFFFAOYSA-N
MW575.74 g/mol
LogP6.14
Rot. Bonds6

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

1-(benzenesulfonyl)-3-(1H-indol-5-yl)-2-methyl-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-b]pyridine (PubChem CID 70115827) has the molecular formula C34H33N5O2S and a molecular weight of 575.74 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-3-(1H-indol-5-yl)-2-methyl-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name1-(benzenesulfonyl)-3-(1H-indol-5-yl)-2-methyl-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-b]pyridine
PubChem CID70115827
Molecular FormulaC34H33N5O2S
Molecular Weight575.74 g/mol
Exact Mass575.24
IUPAC Name1-(benzenesulfonyl)-3-(1H-indol-5-yl)-2-methyl-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-b]pyridine
SMILESCc1c(-c2ccc3[nH]ccc3c2)c2cc(-c3ccc(CN4CCN(C)CC4)cc3)cnc2n1S(=O)(=O)c1ccccc1
InChIInChI=1S/C34H33N5O2S/c1-24-33(28-12-13-32-27(20-28)14-15-35-32)31-21-29(22-36-34(31)39(24)42(40,41)30-6-4-3-5-7-30)26-10-8-25(9-11-26)23-38-18-16-37(2)17-19-38/h3-15,20-22,35H,16-19,23H2,1-2H3
InChIKeyKKWDROPFPUFJGI-UHFFFAOYSA-N
XLogP6.14
TPSA74.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.74
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-3-(1H-indol-5-yl)-2-methyl-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-b]pyridine?
The IUPAC name of 1-(benzenesulfonyl)-3-(1H-indol-5-yl)-2-methyl-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-b]pyridine (CID 70115827) is 1-(benzenesulfonyl)-3-(1H-indol-5-yl)-2-methyl-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 1-(benzenesulfonyl)-3-(1H-indol-5-yl)-2-methyl-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-b]pyridine?
The canonical SMILES for 1-(benzenesulfonyl)-3-(1H-indol-5-yl)-2-methyl-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-b]pyridine is Cc1c(-c2ccc3[nH]ccc3c2)c2cc(-c3ccc(CN4CCN(C)CC4)cc3)cnc2n1S(=O)(=O)c1ccccc1.
What is the InChIKey of 1-(benzenesulfonyl)-3-(1H-indol-5-yl)-2-methyl-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-b]pyridine?
The InChIKey is KKWDROPFPUFJGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33N5O2S/c1-24-33(28-12-13-32-27(20-28)14-15-35-32)31-21-29(22-36-34(31)39(24)42(40,41)30-6-4-3-5-7-30)26-10-8-25(9-11-26)23-38-18-16-37(2)17-19-38/h3-15,20-22,35H,16-19,23H2,1-2H3.
What are the key properties of 1-(benzenesulfonyl)-3-(1H-indol-5-yl)-2-methyl-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-b]pyridine?
1-(benzenesulfonyl)-3-(1H-indol-5-yl)-2-methyl-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-b]pyridine has a molecular weight of 575.74 g/mol, XLogP of 6.14, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-3-(1H-indol-5-yl)-2-methyl-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 70115827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).