6-(4-methylpiperazin-1-yl)-1-(2-methylpropylsulfonyl)-4-phenylpyrrolo[2,3-b]pyridine

C22H28N4O2S — CID 127047776

IUPAC6-(4-methylpiperazin-1-yl)-1-(2-methylpropylsulfonyl)-4-phenylpyrrolo[2,3-b]pyridine
SMILESCC(C)CS(=O)(=O)n1ccc2c(-c3ccccc3)cc(N3CCN(C)CC3)nc21
InChIInChI=1S/C22H28N4O2S/c1-17(2)16-29(27,28)26-10-9-19-20(18-7-5-4-6-8-18)15-21(23-22(19)26)25-13-11-24(3)12-14-25/h4-10,15,17H,11-14,16H2,1-3H3
InChIKeyLABSLKNETFNUAU-UHFFFAOYSA-N
MW412.56 g/mol
LogP3.29
Rot. Bonds5

About 6-(4-methylpiperazin-1-yl)-1-(2-methylpropylsulfonyl)-4-phenylpyrrolo[2,3-b]pyridine

6-(4-methylpiperazin-1-yl)-1-(2-methylpropylsulfonyl)-4-phenylpyrrolo[2,3-b]pyridine (PubChem CID 127047776) has the molecular formula C22H28N4O2S and a molecular weight of 412.56 g/mol. Its IUPAC name is 6-(4-methylpiperazin-1-yl)-1-(2-methylpropylsulfonyl)-4-phenylpyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name6-(4-methylpiperazin-1-yl)-1-(2-methylpropylsulfonyl)-4-phenylpyrrolo[2,3-b]pyridine
PubChem CID127047776
Molecular FormulaC22H28N4O2S
Molecular Weight412.56 g/mol
Exact Mass412.19
IUPAC Name6-(4-methylpiperazin-1-yl)-1-(2-methylpropylsulfonyl)-4-phenylpyrrolo[2,3-b]pyridine
SMILESCC(C)CS(=O)(=O)n1ccc2c(-c3ccccc3)cc(N3CCN(C)CC3)nc21
InChIInChI=1S/C22H28N4O2S/c1-17(2)16-29(27,28)26-10-9-19-20(18-7-5-4-6-8-18)15-21(23-22(19)26)25-13-11-24(3)12-14-25/h4-10,15,17H,11-14,16H2,1-3H3
InChIKeyLABSLKNETFNUAU-UHFFFAOYSA-N
XLogP3.29
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.56
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(4-methylpiperazin-1-yl)-1-(2-methylpropylsulfonyl)-4-phenylpyrrolo[2,3-b]pyridine?
The IUPAC name of 6-(4-methylpiperazin-1-yl)-1-(2-methylpropylsulfonyl)-4-phenylpyrrolo[2,3-b]pyridine (CID 127047776) is 6-(4-methylpiperazin-1-yl)-1-(2-methylpropylsulfonyl)-4-phenylpyrrolo[2,3-b]pyridine.
What is the SMILES notation for 6-(4-methylpiperazin-1-yl)-1-(2-methylpropylsulfonyl)-4-phenylpyrrolo[2,3-b]pyridine?
The canonical SMILES for 6-(4-methylpiperazin-1-yl)-1-(2-methylpropylsulfonyl)-4-phenylpyrrolo[2,3-b]pyridine is CC(C)CS(=O)(=O)n1ccc2c(-c3ccccc3)cc(N3CCN(C)CC3)nc21.
What is the InChIKey of 6-(4-methylpiperazin-1-yl)-1-(2-methylpropylsulfonyl)-4-phenylpyrrolo[2,3-b]pyridine?
The InChIKey is LABSLKNETFNUAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O2S/c1-17(2)16-29(27,28)26-10-9-19-20(18-7-5-4-6-8-18)15-21(23-22(19)26)25-13-11-24(3)12-14-25/h4-10,15,17H,11-14,16H2,1-3H3.
What are the key properties of 6-(4-methylpiperazin-1-yl)-1-(2-methylpropylsulfonyl)-4-phenylpyrrolo[2,3-b]pyridine?
6-(4-methylpiperazin-1-yl)-1-(2-methylpropylsulfonyl)-4-phenylpyrrolo[2,3-b]pyridine has a molecular weight of 412.56 g/mol, XLogP of 3.29, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-methylpiperazin-1-yl)-1-(2-methylpropylsulfonyl)-4-phenylpyrrolo[2,3-b]pyridine is sourced from PubChem (CID 127047776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).