1-hydroxy-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]pyridin-1-ium-3-carboxamide

C20H17N4O3+ — CID 59699717

IUPAC1-hydroxy-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]pyridin-1-ium-3-carboxamide
SMILESCOc1ccccc1-c1c[nH]c2ncc(-c3cc(C(N)=O)c[n+](O)c3)cc12
InChIInChI=1S/C20H16N4O3/c1-27-18-5-3-2-4-15(18)17-9-23-20-16(17)7-12(8-22-20)13-6-14(19(21)25)11-24(26)10-13/h2-11H,1H3,(H3-,21,22,23,25,26)/p+1
InChIKeyZVDCNLKVEYSNHE-UHFFFAOYSA-O
MW361.38 g/mol
LogP2.53
Rot. Bonds4

About 1-hydroxy-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]pyridin-1-ium-3-carboxamide

1-hydroxy-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]pyridin-1-ium-3-carboxamide (PubChem CID 59699717) has the molecular formula C20H17N4O3+ and a molecular weight of 361.38 g/mol. Its IUPAC name is 1-hydroxy-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]pyridin-1-ium-3-carboxamide.

Molecular Properties

Compound Name1-hydroxy-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]pyridin-1-ium-3-carboxamide
PubChem CID59699717
Molecular FormulaC20H17N4O3+
Molecular Weight361.38 g/mol
Exact Mass361.13
IUPAC Name1-hydroxy-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]pyridin-1-ium-3-carboxamide
SMILESCOc1ccccc1-c1c[nH]c2ncc(-c3cc(C(N)=O)c[n+](O)c3)cc12
InChIInChI=1S/C20H16N4O3/c1-27-18-5-3-2-4-15(18)17-9-23-20-16(17)7-12(8-22-20)13-6-14(19(21)25)11-24(26)10-13/h2-11H,1H3,(H3-,21,22,23,25,26)/p+1
InChIKeyZVDCNLKVEYSNHE-UHFFFAOYSA-O
XLogP2.53
TPSA105.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.38
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]pyridine-3-carboxamide
CID 25166699
N-[3-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]acetamide;silver
CID 131739517
5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylpyridine-3-carboxamide
CID 16750094
3-(2-methoxyphenyl)-5-(1H-pyrrol-3-yl)-1H-pyrrolo[2,3-b]pyridine
CID 59699759
4-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1H-pyridin-2-one
CID 11515215
4-[5-(3,4-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide
CID 46234350
N-iodo-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]thiophene-2-sulfonamide
CID 143540303
5-(2-fluoro-4-pyridinyl)-3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine
CID 59699789
N-[2-(dimethylamino)ethyl]-3-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide
CID 44554853
2-amino-3-chloro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide
CID 59700190
2-[3-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]imidazolidin-2-ol
CID 59700026
3-fluoro-2-hydroxy-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide
CID 59700043

Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]pyridin-1-ium-3-carboxamide?
The IUPAC name of 1-hydroxy-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]pyridin-1-ium-3-carboxamide (CID 59699717) is 1-hydroxy-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]pyridin-1-ium-3-carboxamide.
What is the SMILES notation for 1-hydroxy-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]pyridin-1-ium-3-carboxamide?
The canonical SMILES for 1-hydroxy-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]pyridin-1-ium-3-carboxamide is COc1ccccc1-c1c[nH]c2ncc(-c3cc(C(N)=O)c[n+](O)c3)cc12.
What is the InChIKey of 1-hydroxy-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]pyridin-1-ium-3-carboxamide?
The InChIKey is ZVDCNLKVEYSNHE-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H16N4O3/c1-27-18-5-3-2-4-15(18)17-9-23-20-16(17)7-12(8-22-20)13-6-14(19(21)25)11-24(26)10-13/h2-11H,1H3,(H3-,21,22,23,25,26)/p+1.
What are the key properties of 1-hydroxy-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]pyridin-1-ium-3-carboxamide?
1-hydroxy-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]pyridin-1-ium-3-carboxamide has a molecular weight of 361.38 g/mol, XLogP of 2.53, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]pyridin-1-ium-3-carboxamide is sourced from PubChem (CID 59699717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).