1-(3,4-dihydroxyphenyl)-2-(1H-pyrrolo[2,3-b]pyridin-7-ium-7-yl)ethanone;hydrochloride

C15H14ClN2O3+ — CID 168677951

IUPAC1-(3,4-dihydroxyphenyl)-2-(1H-pyrrolo[2,3-b]pyridin-7-ium-7-yl)ethanone;hydrochloride
SMILESCl.O=C(C[n+]1cccc2cc[nH]c21)c1ccc(O)c(O)c1
InChIInChI=1S/C15H12N2O3.ClH/c18-12-4-3-11(8-13(12)19)14(20)9-17-7-1-2-10-5-6-16-15(10)17;/h1-8H,9H2,(H2,18,19,20);1H/p+1
InChIKeyJEXMDWRSWVLRIQ-UHFFFAOYSA-O
MW305.74 g/mol
LogP2.17
Rot. Bonds3

About 1-(3,4-dihydroxyphenyl)-2-(1H-pyrrolo[2,3-b]pyridin-7-ium-7-yl)ethanone;hydrochloride

1-(3,4-dihydroxyphenyl)-2-(1H-pyrrolo[2,3-b]pyridin-7-ium-7-yl)ethanone;hydrochloride (PubChem CID 168677951) has the molecular formula C15H14ClN2O3+ and a molecular weight of 305.74 g/mol. Its IUPAC name is 1-(3,4-dihydroxyphenyl)-2-(1H-pyrrolo[2,3-b]pyridin-7-ium-7-yl)ethanone;hydrochloride.

Molecular Properties

Compound Name1-(3,4-dihydroxyphenyl)-2-(1H-pyrrolo[2,3-b]pyridin-7-ium-7-yl)ethanone;hydrochloride
PubChem CID168677951
Molecular FormulaC15H14ClN2O3+
Molecular Weight305.74 g/mol
Exact Mass305.07
IUPAC Name1-(3,4-dihydroxyphenyl)-2-(1H-pyrrolo[2,3-b]pyridin-7-ium-7-yl)ethanone;hydrochloride
SMILESCl.O=C(C[n+]1cccc2cc[nH]c21)c1ccc(O)c(O)c1
InChIInChI=1S/C15H12N2O3.ClH/c18-12-4-3-11(8-13(12)19)14(20)9-17-7-1-2-10-5-6-16-15(10)17;/h1-8H,9H2,(H2,18,19,20);1H/p+1
InChIKeyJEXMDWRSWVLRIQ-UHFFFAOYSA-O
XLogP2.17
TPSA77.20 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.74
LogP ≤ 52.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydroxyphenyl)-2-(1H-pyrrolo[2,3-b]pyridin-7-ium-7-yl)ethanone;hydrochloride?
The IUPAC name of 1-(3,4-dihydroxyphenyl)-2-(1H-pyrrolo[2,3-b]pyridin-7-ium-7-yl)ethanone;hydrochloride (CID 168677951) is 1-(3,4-dihydroxyphenyl)-2-(1H-pyrrolo[2,3-b]pyridin-7-ium-7-yl)ethanone;hydrochloride.
What is the SMILES notation for 1-(3,4-dihydroxyphenyl)-2-(1H-pyrrolo[2,3-b]pyridin-7-ium-7-yl)ethanone;hydrochloride?
The canonical SMILES for 1-(3,4-dihydroxyphenyl)-2-(1H-pyrrolo[2,3-b]pyridin-7-ium-7-yl)ethanone;hydrochloride is Cl.O=C(C[n+]1cccc2cc[nH]c21)c1ccc(O)c(O)c1.
What is the InChIKey of 1-(3,4-dihydroxyphenyl)-2-(1H-pyrrolo[2,3-b]pyridin-7-ium-7-yl)ethanone;hydrochloride?
The InChIKey is JEXMDWRSWVLRIQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H12N2O3.ClH/c18-12-4-3-11(8-13(12)19)14(20)9-17-7-1-2-10-5-6-16-15(10)17;/h1-8H,9H2,(H2,18,19,20);1H/p+1.
What are the key properties of 1-(3,4-dihydroxyphenyl)-2-(1H-pyrrolo[2,3-b]pyridin-7-ium-7-yl)ethanone;hydrochloride?
1-(3,4-dihydroxyphenyl)-2-(1H-pyrrolo[2,3-b]pyridin-7-ium-7-yl)ethanone;hydrochloride has a molecular weight of 305.74 g/mol, XLogP of 2.17, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydroxyphenyl)-2-(1H-pyrrolo[2,3-b]pyridin-7-ium-7-yl)ethanone;hydrochloride is sourced from PubChem (CID 168677951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).