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

C34H33N5O2S — CID 70648378

IUPAC3-(1H-indol-5-yl)-1-(4-methylphenyl)sulfonyl-5-[4-[(3-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-b]pyridine
SMILESCc1ccc(S(=O)(=O)n2cc(-c3ccc4[nH]ccc4c3)c3cc(-c4ccc(CN5CCNC(C)C5)cc4)cnc32)cc1
InChIInChI=1S/C34H33N5O2S/c1-23-3-10-30(11-4-23)42(40,41)39-22-32(27-9-12-33-28(17-27)13-14-36-33)31-18-29(19-37-34(31)39)26-7-5-25(6-8-26)21-38-16-15-35-24(2)20-38/h3-14,17-19,22,24,35-36H,15-16,20-21H2,1-2H3
InChIKeyZEQVYTUSEWBLFW-UHFFFAOYSA-N
MW575.74 g/mol
LogP6.19
Rot. Bonds6

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

3-(1H-indol-5-yl)-1-(4-methylphenyl)sulfonyl-5-[4-[(3-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-b]pyridine (PubChem CID 70648378) has the molecular formula C34H33N5O2S and a molecular weight of 575.74 g/mol. Its IUPAC name is 3-(1H-indol-5-yl)-1-(4-methylphenyl)sulfonyl-5-[4-[(3-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name3-(1H-indol-5-yl)-1-(4-methylphenyl)sulfonyl-5-[4-[(3-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-b]pyridine
PubChem CID70648378
Molecular FormulaC34H33N5O2S
Molecular Weight575.74 g/mol
Exact Mass575.24
IUPAC Name3-(1H-indol-5-yl)-1-(4-methylphenyl)sulfonyl-5-[4-[(3-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-b]pyridine
SMILESCc1ccc(S(=O)(=O)n2cc(-c3ccc4[nH]ccc4c3)c3cc(-c4ccc(CN5CCNC(C)C5)cc4)cnc32)cc1
InChIInChI=1S/C34H33N5O2S/c1-23-3-10-30(11-4-23)42(40,41)39-22-32(27-9-12-33-28(17-27)13-14-36-33)31-18-29(19-37-34(31)39)26-7-5-25(6-8-26)21-38-16-15-35-24(2)20-38/h3-14,17-19,22,24,35-36H,15-16,20-21H2,1-2H3
InChIKeyZEQVYTUSEWBLFW-UHFFFAOYSA-N
XLogP6.19
TPSA83.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.74
LogP ≤ 56.19
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-[(3-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-b]pyridine?
The IUPAC name of 3-(1H-indol-5-yl)-1-(4-methylphenyl)sulfonyl-5-[4-[(3-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-b]pyridine (CID 70648378) is 3-(1H-indol-5-yl)-1-(4-methylphenyl)sulfonyl-5-[4-[(3-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 3-(1H-indol-5-yl)-1-(4-methylphenyl)sulfonyl-5-[4-[(3-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-b]pyridine?
The canonical SMILES for 3-(1H-indol-5-yl)-1-(4-methylphenyl)sulfonyl-5-[4-[(3-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-b]pyridine is Cc1ccc(S(=O)(=O)n2cc(-c3ccc4[nH]ccc4c3)c3cc(-c4ccc(CN5CCNC(C)C5)cc4)cnc32)cc1.
What is the InChIKey of 3-(1H-indol-5-yl)-1-(4-methylphenyl)sulfonyl-5-[4-[(3-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-b]pyridine?
The InChIKey is ZEQVYTUSEWBLFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33N5O2S/c1-23-3-10-30(11-4-23)42(40,41)39-22-32(27-9-12-33-28(17-27)13-14-36-33)31-18-29(19-37-34(31)39)26-7-5-25(6-8-26)21-38-16-15-35-24(2)20-38/h3-14,17-19,22,24,35-36H,15-16,20-21H2,1-2H3.
What are the key properties of 3-(1H-indol-5-yl)-1-(4-methylphenyl)sulfonyl-5-[4-[(3-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-b]pyridine?
3-(1H-indol-5-yl)-1-(4-methylphenyl)sulfonyl-5-[4-[(3-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-b]pyridine has a molecular weight of 575.74 g/mol, XLogP of 6.19, 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-[(3-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 70648378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).