3-[4-[4-(1H-pyrrolo[2,3-b]pyridine-2-carbonyl)piperazin-1-yl]sulfonylphenyl]propanoic acid

C21H22N4O5S — CID 172890589

IUPAC3-[4-[4-(1H-pyrrolo[2,3-b]pyridine-2-carbonyl)piperazin-1-yl]sulfonylphenyl]propanoic acid
SMILESO=C(O)CCc1ccc(S(=O)(=O)N2CCN(C(=O)c3cc4cccnc4[nH]3)CC2)cc1
InChIInChI=1S/C21H22N4O5S/c26-19(27)8-5-15-3-6-17(7-4-15)31(29,30)25-12-10-24(11-13-25)21(28)18-14-16-2-1-9-22-20(16)23-18/h1-4,6-7,9,14H,5,8,10-13H2,(H,22,23)(H,26,27)
InChIKeyCZSUBQCPVZMDJF-UHFFFAOYSA-N
MW442.50 g/mol
LogP1.73
Rot. Bonds6

About 3-[4-[4-(1H-pyrrolo[2,3-b]pyridine-2-carbonyl)piperazin-1-yl]sulfonylphenyl]propanoic acid

3-[4-[4-(1H-pyrrolo[2,3-b]pyridine-2-carbonyl)piperazin-1-yl]sulfonylphenyl]propanoic acid (PubChem CID 172890589) has the molecular formula C21H22N4O5S and a molecular weight of 442.50 g/mol. Its IUPAC name is 3-[4-[4-(1H-pyrrolo[2,3-b]pyridine-2-carbonyl)piperazin-1-yl]sulfonylphenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[4-(1H-pyrrolo[2,3-b]pyridine-2-carbonyl)piperazin-1-yl]sulfonylphenyl]propanoic acid
PubChem CID172890589
Molecular FormulaC21H22N4O5S
Molecular Weight442.50 g/mol
Exact Mass442.13
IUPAC Name3-[4-[4-(1H-pyrrolo[2,3-b]pyridine-2-carbonyl)piperazin-1-yl]sulfonylphenyl]propanoic acid
SMILESO=C(O)CCc1ccc(S(=O)(=O)N2CCN(C(=O)c3cc4cccnc4[nH]3)CC2)cc1
InChIInChI=1S/C21H22N4O5S/c26-19(27)8-5-15-3-6-17(7-4-15)31(29,30)25-12-10-24(11-13-25)21(28)18-14-16-2-1-9-22-20(16)23-18/h1-4,6-7,9,14H,5,8,10-13H2,(H,22,23)(H,26,27)
InChIKeyCZSUBQCPVZMDJF-UHFFFAOYSA-N
XLogP1.73
TPSA123.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.50
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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N-[3-(4-phenylpiperazin-1-yl)sulfonylphenyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide
CID 53321771
3-[4-(1,4-diazepan-1-ylsulfonyl)phenyl]propanoic acid
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3-(4-methoxyphenyl)-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]propan-1-one
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1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-3-naphthalen-2-ylpropan-1-one
CID 55854604
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Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(1H-pyrrolo[2,3-b]pyridine-2-carbonyl)piperazin-1-yl]sulfonylphenyl]propanoic acid?
The IUPAC name of 3-[4-[4-(1H-pyrrolo[2,3-b]pyridine-2-carbonyl)piperazin-1-yl]sulfonylphenyl]propanoic acid (CID 172890589) is 3-[4-[4-(1H-pyrrolo[2,3-b]pyridine-2-carbonyl)piperazin-1-yl]sulfonylphenyl]propanoic acid.
What is the SMILES notation for 3-[4-[4-(1H-pyrrolo[2,3-b]pyridine-2-carbonyl)piperazin-1-yl]sulfonylphenyl]propanoic acid?
The canonical SMILES for 3-[4-[4-(1H-pyrrolo[2,3-b]pyridine-2-carbonyl)piperazin-1-yl]sulfonylphenyl]propanoic acid is O=C(O)CCc1ccc(S(=O)(=O)N2CCN(C(=O)c3cc4cccnc4[nH]3)CC2)cc1.
What is the InChIKey of 3-[4-[4-(1H-pyrrolo[2,3-b]pyridine-2-carbonyl)piperazin-1-yl]sulfonylphenyl]propanoic acid?
The InChIKey is CZSUBQCPVZMDJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O5S/c26-19(27)8-5-15-3-6-17(7-4-15)31(29,30)25-12-10-24(11-13-25)21(28)18-14-16-2-1-9-22-20(16)23-18/h1-4,6-7,9,14H,5,8,10-13H2,(H,22,23)(H,26,27).
What are the key properties of 3-[4-[4-(1H-pyrrolo[2,3-b]pyridine-2-carbonyl)piperazin-1-yl]sulfonylphenyl]propanoic acid?
3-[4-[4-(1H-pyrrolo[2,3-b]pyridine-2-carbonyl)piperazin-1-yl]sulfonylphenyl]propanoic acid has a molecular weight of 442.50 g/mol, XLogP of 1.73, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(1H-pyrrolo[2,3-b]pyridine-2-carbonyl)piperazin-1-yl]sulfonylphenyl]propanoic acid is sourced from PubChem (CID 172890589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).