4-(4-iodopiperazin-1-yl)-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoic acid

C18H17IN4O3 — CID 134446807

IUPAC4-(4-iodopiperazin-1-yl)-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoic acid
SMILESO=C(O)c1ccc(N2CCN(I)CC2)cc1Oc1cnc2[nH]ccc2c1
InChIInChI=1S/C18H17IN4O3/c19-23-7-5-22(6-8-23)13-1-2-15(18(24)25)16(10-13)26-14-9-12-3-4-20-17(12)21-11-14/h1-4,9-11H,5-8H2,(H,20,21)(H,24,25)
InChIKeyDEXGWHOYYHSKNZ-UHFFFAOYSA-N
MW464.26 g/mol
LogP3.53
Rot. Bonds4

About 4-(4-iodopiperazin-1-yl)-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoic acid

4-(4-iodopiperazin-1-yl)-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoic acid (PubChem CID 134446807) has the molecular formula C18H17IN4O3 and a molecular weight of 464.26 g/mol. Its IUPAC name is 4-(4-iodopiperazin-1-yl)-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoic acid.

Molecular Properties

Compound Name4-(4-iodopiperazin-1-yl)-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoic acid
PubChem CID134446807
Molecular FormulaC18H17IN4O3
Molecular Weight464.26 g/mol
Exact Mass464.03
IUPAC Name4-(4-iodopiperazin-1-yl)-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoic acid
SMILESO=C(O)c1ccc(N2CCN(I)CC2)cc1Oc1cnc2[nH]ccc2c1
InChIInChI=1S/C18H17IN4O3/c19-23-7-5-22(6-8-23)13-1-2-15(18(24)25)16(10-13)26-14-9-12-3-4-20-17(12)21-11-14/h1-4,9-11H,5-8H2,(H,20,21)(H,24,25)
InChIKeyDEXGWHOYYHSKNZ-UHFFFAOYSA-N
XLogP3.53
TPSA81.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.26
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Related Compounds

4-[4-(aminomethyl)piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoic acid
CID 134173284
4-[4-[[2-(3-chloropropyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoic acid
CID 155473120
4-[4-[[2-(3-chlorobut-3-enyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoic acid
CID 155242375
4-[4-[[4,4-dimethyl-2-(4-methylphenyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoic acid
CID 142285623
4-[4-[3-(4-chlorophenyl)-2,5-dimethylhex-2-enyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoic acid
CID 175590553
4-[4-[[4,4-dimethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoic acid
CID 175274810
4-[4-[3-[2-(2-cyclopropylphenyl)pyrrolidin-1-yl]cyclobutyl]piperidin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoic acid
CID 175096086
4-[4-[2-(4-chlorophenyl)-2-hydroxy-2-phenylethyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
CID 165136398
4-[4-[(2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl)methyl]piperidin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
CID 178112930
methyl 4-[4-[(2-bromo-4,4-dimethylcyclohexen-1-yl)methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoate
CID 164896708
methyl 5-piperazin-1-yl-3-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)pyridine-2-carboxylate
CID 175125687
methoxy-[4-piperazin-1-yl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]methanol
CID 134256832

Frequently Asked Questions

What is the IUPAC name of 4-(4-iodopiperazin-1-yl)-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoic acid?
The IUPAC name of 4-(4-iodopiperazin-1-yl)-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoic acid (CID 134446807) is 4-(4-iodopiperazin-1-yl)-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoic acid.
What is the SMILES notation for 4-(4-iodopiperazin-1-yl)-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoic acid?
The canonical SMILES for 4-(4-iodopiperazin-1-yl)-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoic acid is O=C(O)c1ccc(N2CCN(I)CC2)cc1Oc1cnc2[nH]ccc2c1.
What is the InChIKey of 4-(4-iodopiperazin-1-yl)-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoic acid?
The InChIKey is DEXGWHOYYHSKNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17IN4O3/c19-23-7-5-22(6-8-23)13-1-2-15(18(24)25)16(10-13)26-14-9-12-3-4-20-17(12)21-11-14/h1-4,9-11H,5-8H2,(H,20,21)(H,24,25).
What are the key properties of 4-(4-iodopiperazin-1-yl)-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoic acid?
4-(4-iodopiperazin-1-yl)-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoic acid has a molecular weight of 464.26 g/mol, XLogP of 3.53, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-iodopiperazin-1-yl)-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoic acid is sourced from PubChem (CID 134446807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).