1-[3-(3-methoxypyrrolidin-1-yl)phenyl]sulfonyl-3-piperazin-1-ylpyrrolo[2,3-b]pyridine

C22H27N5O3S — CID 59259326

IUPAC1-[3-(3-methoxypyrrolidin-1-yl)phenyl]sulfonyl-3-piperazin-1-ylpyrrolo[2,3-b]pyridine
SMILESCOC1CCN(c2cccc(S(=O)(=O)n3cc(N4CCNCC4)c4cccnc43)c2)C1
InChIInChI=1S/C22H27N5O3S/c1-30-18-7-11-26(15-18)17-4-2-5-19(14-17)31(28,29)27-16-21(25-12-9-23-10-13-25)20-6-3-8-24-22(20)27/h2-6,8,14,16,18,23H,7,9-13,15H2,1H3
InChIKeyQOOMTQDGCXPVCX-UHFFFAOYSA-N
MW441.56 g/mol
LogP1.91
Rot. Bonds5

About 1-[3-(3-methoxypyrrolidin-1-yl)phenyl]sulfonyl-3-piperazin-1-ylpyrrolo[2,3-b]pyridine

1-[3-(3-methoxypyrrolidin-1-yl)phenyl]sulfonyl-3-piperazin-1-ylpyrrolo[2,3-b]pyridine (PubChem CID 59259326) has the molecular formula C22H27N5O3S and a molecular weight of 441.56 g/mol. Its IUPAC name is 1-[3-(3-methoxypyrrolidin-1-yl)phenyl]sulfonyl-3-piperazin-1-ylpyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name1-[3-(3-methoxypyrrolidin-1-yl)phenyl]sulfonyl-3-piperazin-1-ylpyrrolo[2,3-b]pyridine
PubChem CID59259326
Molecular FormulaC22H27N5O3S
Molecular Weight441.56 g/mol
Exact Mass441.18
IUPAC Name1-[3-(3-methoxypyrrolidin-1-yl)phenyl]sulfonyl-3-piperazin-1-ylpyrrolo[2,3-b]pyridine
SMILESCOC1CCN(c2cccc(S(=O)(=O)n3cc(N4CCNCC4)c4cccnc43)c2)C1
InChIInChI=1S/C22H27N5O3S/c1-30-18-7-11-26(15-18)17-4-2-5-19(14-17)31(28,29)27-16-21(25-12-9-23-10-13-25)20-6-3-8-24-22(20)27/h2-6,8,14,16,18,23H,7,9-13,15H2,1H3
InChIKeyQOOMTQDGCXPVCX-UHFFFAOYSA-N
XLogP1.91
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.56
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-methoxypyrrolidin-1-yl)phenyl]sulfonyl-3-piperazin-1-ylpyrrolo[2,3-b]pyridine?
The IUPAC name of 1-[3-(3-methoxypyrrolidin-1-yl)phenyl]sulfonyl-3-piperazin-1-ylpyrrolo[2,3-b]pyridine (CID 59259326) is 1-[3-(3-methoxypyrrolidin-1-yl)phenyl]sulfonyl-3-piperazin-1-ylpyrrolo[2,3-b]pyridine.
What is the SMILES notation for 1-[3-(3-methoxypyrrolidin-1-yl)phenyl]sulfonyl-3-piperazin-1-ylpyrrolo[2,3-b]pyridine?
The canonical SMILES for 1-[3-(3-methoxypyrrolidin-1-yl)phenyl]sulfonyl-3-piperazin-1-ylpyrrolo[2,3-b]pyridine is COC1CCN(c2cccc(S(=O)(=O)n3cc(N4CCNCC4)c4cccnc43)c2)C1.
What is the InChIKey of 1-[3-(3-methoxypyrrolidin-1-yl)phenyl]sulfonyl-3-piperazin-1-ylpyrrolo[2,3-b]pyridine?
The InChIKey is QOOMTQDGCXPVCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O3S/c1-30-18-7-11-26(15-18)17-4-2-5-19(14-17)31(28,29)27-16-21(25-12-9-23-10-13-25)20-6-3-8-24-22(20)27/h2-6,8,14,16,18,23H,7,9-13,15H2,1H3.
What are the key properties of 1-[3-(3-methoxypyrrolidin-1-yl)phenyl]sulfonyl-3-piperazin-1-ylpyrrolo[2,3-b]pyridine?
1-[3-(3-methoxypyrrolidin-1-yl)phenyl]sulfonyl-3-piperazin-1-ylpyrrolo[2,3-b]pyridine has a molecular weight of 441.56 g/mol, XLogP of 1.91, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-methoxypyrrolidin-1-yl)phenyl]sulfonyl-3-piperazin-1-ylpyrrolo[2,3-b]pyridine is sourced from PubChem (CID 59259326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).