2-[6-[4-(4-methylsulfonylphenyl)piperazin-1-yl]pyrrolo[2,3-b]pyridin-1-yl]-1-piperazin-1-ylethanone

C24H30N6O3S — CID 139410933

IUPAC2-[6-[4-(4-methylsulfonylphenyl)piperazin-1-yl]pyrrolo[2,3-b]pyridin-1-yl]-1-piperazin-1-ylethanone
SMILESCS(=O)(=O)c1ccc(N2CCN(c3ccc4ccn(CC(=O)N5CCNCC5)c4n3)CC2)cc1
InChIInChI=1S/C24H30N6O3S/c1-34(32,33)21-5-3-20(4-6-21)27-14-16-28(17-15-27)22-7-2-19-8-11-30(24(19)26-22)18-23(31)29-12-9-25-10-13-29/h2-8,11,25H,9-10,12-18H2,1H3
InChIKeyHGFGUPFXPCDSHT-UHFFFAOYSA-N
MW482.61 g/mol
LogP1.20
Rot. Bonds5

About 2-[6-[4-(4-methylsulfonylphenyl)piperazin-1-yl]pyrrolo[2,3-b]pyridin-1-yl]-1-piperazin-1-ylethanone

2-[6-[4-(4-methylsulfonylphenyl)piperazin-1-yl]pyrrolo[2,3-b]pyridin-1-yl]-1-piperazin-1-ylethanone (PubChem CID 139410933) has the molecular formula C24H30N6O3S and a molecular weight of 482.61 g/mol. Its IUPAC name is 2-[6-[4-(4-methylsulfonylphenyl)piperazin-1-yl]pyrrolo[2,3-b]pyridin-1-yl]-1-piperazin-1-ylethanone.

Molecular Properties

Compound Name2-[6-[4-(4-methylsulfonylphenyl)piperazin-1-yl]pyrrolo[2,3-b]pyridin-1-yl]-1-piperazin-1-ylethanone
PubChem CID139410933
Molecular FormulaC24H30N6O3S
Molecular Weight482.61 g/mol
Exact Mass482.21
IUPAC Name2-[6-[4-(4-methylsulfonylphenyl)piperazin-1-yl]pyrrolo[2,3-b]pyridin-1-yl]-1-piperazin-1-ylethanone
SMILESCS(=O)(=O)c1ccc(N2CCN(c3ccc4ccn(CC(=O)N5CCNCC5)c4n3)CC2)cc1
InChIInChI=1S/C24H30N6O3S/c1-34(32,33)21-5-3-20(4-6-21)27-14-16-28(17-15-27)22-7-2-19-8-11-30(24(19)26-22)18-23(31)29-12-9-25-10-13-29/h2-8,11,25H,9-10,12-18H2,1H3
InChIKeyHGFGUPFXPCDSHT-UHFFFAOYSA-N
XLogP1.20
TPSA90.78 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.61
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[4-(4-methylsulfonylphenyl)piperazin-1-yl]pyrrolo[2,3-b]pyridin-1-yl]-1-piperazin-1-ylethanone?
The IUPAC name of 2-[6-[4-(4-methylsulfonylphenyl)piperazin-1-yl]pyrrolo[2,3-b]pyridin-1-yl]-1-piperazin-1-ylethanone (CID 139410933) is 2-[6-[4-(4-methylsulfonylphenyl)piperazin-1-yl]pyrrolo[2,3-b]pyridin-1-yl]-1-piperazin-1-ylethanone.
What is the SMILES notation for 2-[6-[4-(4-methylsulfonylphenyl)piperazin-1-yl]pyrrolo[2,3-b]pyridin-1-yl]-1-piperazin-1-ylethanone?
The canonical SMILES for 2-[6-[4-(4-methylsulfonylphenyl)piperazin-1-yl]pyrrolo[2,3-b]pyridin-1-yl]-1-piperazin-1-ylethanone is CS(=O)(=O)c1ccc(N2CCN(c3ccc4ccn(CC(=O)N5CCNCC5)c4n3)CC2)cc1.
What is the InChIKey of 2-[6-[4-(4-methylsulfonylphenyl)piperazin-1-yl]pyrrolo[2,3-b]pyridin-1-yl]-1-piperazin-1-ylethanone?
The InChIKey is HGFGUPFXPCDSHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N6O3S/c1-34(32,33)21-5-3-20(4-6-21)27-14-16-28(17-15-27)22-7-2-19-8-11-30(24(19)26-22)18-23(31)29-12-9-25-10-13-29/h2-8,11,25H,9-10,12-18H2,1H3.
What are the key properties of 2-[6-[4-(4-methylsulfonylphenyl)piperazin-1-yl]pyrrolo[2,3-b]pyridin-1-yl]-1-piperazin-1-ylethanone?
2-[6-[4-(4-methylsulfonylphenyl)piperazin-1-yl]pyrrolo[2,3-b]pyridin-1-yl]-1-piperazin-1-ylethanone has a molecular weight of 482.61 g/mol, XLogP of 1.20, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[4-(4-methylsulfonylphenyl)piperazin-1-yl]pyrrolo[2,3-b]pyridin-1-yl]-1-piperazin-1-ylethanone is sourced from PubChem (CID 139410933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).