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

C24H32N4O2S — CID 127047898

IUPAC4-(4-ethylphenyl)-6-(4-methylpiperazin-1-yl)-1-(2-methylpropylsulfonyl)pyrrolo[2,3-b]pyridine
SMILESCCc1ccc(-c2cc(N3CCN(C)CC3)nc3c2ccn3S(=O)(=O)CC(C)C)cc1
InChIInChI=1S/C24H32N4O2S/c1-5-19-6-8-20(9-7-19)22-16-23(27-14-12-26(4)13-15-27)25-24-21(22)10-11-28(24)31(29,30)17-18(2)3/h6-11,16,18H,5,12-15,17H2,1-4H3
InChIKeyLBZMBFXUYVOEEN-UHFFFAOYSA-N
MW440.61 g/mol
LogP3.85
Rot. Bonds6

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

4-(4-ethylphenyl)-6-(4-methylpiperazin-1-yl)-1-(2-methylpropylsulfonyl)pyrrolo[2,3-b]pyridine (PubChem CID 127047898) has the molecular formula C24H32N4O2S and a molecular weight of 440.61 g/mol. Its IUPAC name is 4-(4-ethylphenyl)-6-(4-methylpiperazin-1-yl)-1-(2-methylpropylsulfonyl)pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name4-(4-ethylphenyl)-6-(4-methylpiperazin-1-yl)-1-(2-methylpropylsulfonyl)pyrrolo[2,3-b]pyridine
PubChem CID127047898
Molecular FormulaC24H32N4O2S
Molecular Weight440.61 g/mol
Exact Mass440.22
IUPAC Name4-(4-ethylphenyl)-6-(4-methylpiperazin-1-yl)-1-(2-methylpropylsulfonyl)pyrrolo[2,3-b]pyridine
SMILESCCc1ccc(-c2cc(N3CCN(C)CC3)nc3c2ccn3S(=O)(=O)CC(C)C)cc1
InChIInChI=1S/C24H32N4O2S/c1-5-19-6-8-20(9-7-19)22-16-23(27-14-12-26(4)13-15-27)25-24-21(22)10-11-28(24)31(29,30)17-18(2)3/h6-11,16,18H,5,12-15,17H2,1-4H3
InChIKeyLBZMBFXUYVOEEN-UHFFFAOYSA-N
XLogP3.85
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.61
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(4-ethylphenyl)-6-(4-methylpiperazin-1-yl)-1-(2-methylpropylsulfonyl)pyrrolo[2,3-b]pyridine?
The IUPAC name of 4-(4-ethylphenyl)-6-(4-methylpiperazin-1-yl)-1-(2-methylpropylsulfonyl)pyrrolo[2,3-b]pyridine (CID 127047898) is 4-(4-ethylphenyl)-6-(4-methylpiperazin-1-yl)-1-(2-methylpropylsulfonyl)pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 4-(4-ethylphenyl)-6-(4-methylpiperazin-1-yl)-1-(2-methylpropylsulfonyl)pyrrolo[2,3-b]pyridine?
The canonical SMILES for 4-(4-ethylphenyl)-6-(4-methylpiperazin-1-yl)-1-(2-methylpropylsulfonyl)pyrrolo[2,3-b]pyridine is CCc1ccc(-c2cc(N3CCN(C)CC3)nc3c2ccn3S(=O)(=O)CC(C)C)cc1.
What is the InChIKey of 4-(4-ethylphenyl)-6-(4-methylpiperazin-1-yl)-1-(2-methylpropylsulfonyl)pyrrolo[2,3-b]pyridine?
The InChIKey is LBZMBFXUYVOEEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O2S/c1-5-19-6-8-20(9-7-19)22-16-23(27-14-12-26(4)13-15-27)25-24-21(22)10-11-28(24)31(29,30)17-18(2)3/h6-11,16,18H,5,12-15,17H2,1-4H3.
What are the key properties of 4-(4-ethylphenyl)-6-(4-methylpiperazin-1-yl)-1-(2-methylpropylsulfonyl)pyrrolo[2,3-b]pyridine?
4-(4-ethylphenyl)-6-(4-methylpiperazin-1-yl)-1-(2-methylpropylsulfonyl)pyrrolo[2,3-b]pyridine has a molecular weight of 440.61 g/mol, XLogP of 3.85, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethylphenyl)-6-(4-methylpiperazin-1-yl)-1-(2-methylpropylsulfonyl)pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 127047898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).