4-[7-hydroxy-5-(3,4,5-trimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-7-ium-3-yl]benzamide

C23H22N3O5+ — CID 77189155

IUPAC4-[7-hydroxy-5-(3,4,5-trimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-7-ium-3-yl]benzamide
SMILESCOc1cc(-c2cc3c(-c4ccc(C(N)=O)cc4)c[nH]c3[n+](O)c2)cc(OC)c1OC
InChIInChI=1S/C23H21N3O5/c1-29-19-9-15(10-20(30-2)21(19)31-3)16-8-17-18(11-25-23(17)26(28)12-16)13-4-6-14(7-5-13)22(24)27/h4-12,28H,1-3H3,(H2,24,27)/p+1
InChIKeyHHBAYPCXATXKFD-UHFFFAOYSA-O
MW420.45 g/mol
LogP3.15
Rot. Bonds6

About 4-[7-hydroxy-5-(3,4,5-trimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-7-ium-3-yl]benzamide

4-[7-hydroxy-5-(3,4,5-trimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-7-ium-3-yl]benzamide (PubChem CID 77189155) has the molecular formula C23H22N3O5+ and a molecular weight of 420.45 g/mol. Its IUPAC name is 4-[7-hydroxy-5-(3,4,5-trimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-7-ium-3-yl]benzamide.

Molecular Properties

Compound Name4-[7-hydroxy-5-(3,4,5-trimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-7-ium-3-yl]benzamide
PubChem CID77189155
Molecular FormulaC23H22N3O5+
Molecular Weight420.45 g/mol
Exact Mass420.16
IUPAC Name4-[7-hydroxy-5-(3,4,5-trimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-7-ium-3-yl]benzamide
SMILESCOc1cc(-c2cc3c(-c4ccc(C(N)=O)cc4)c[nH]c3[n+](O)c2)cc(OC)c1OC
InChIInChI=1S/C23H21N3O5/c1-29-19-9-15(10-20(30-2)21(19)31-3)16-8-17-18(11-25-23(17)26(28)12-16)13-4-6-14(7-5-13)22(24)27/h4-12,28H,1-3H3,(H2,24,27)/p+1
InChIKeyHHBAYPCXATXKFD-UHFFFAOYSA-O
XLogP3.15
TPSA110.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.45
LogP ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

4-(3,4,5-trimethoxyphenyl)benzamide
CID 39746262
4-[5-(3,4-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide
CID 46234350
4-(3,4-dimethoxyphenyl)benzamide
CID 152593806
4-[4-(3,4,5-trimethoxyphenyl)phenyl]benzoic acid
CID 11439916
1-hydroxy-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]pyridin-1-ium-3-carboxamide
CID 59699717
4-[1-(4-methylphenyl)sulfonyl-5-(3,4,5-trimethoxyphenyl)pyrrol-3-yl]benzamide
CID 11260671
4-[[6-oxo-3-(3,4,5-trimethoxyphenyl)-5,7-dihydrocyclopenta[b]pyridin-5-yl]methyl]benzamide
CID 146729749
ethyl 4-(4-methoxyphenyl)-3-(3,4,5-trimethoxyphenyl)-1H-pyrrole-2-carboxylate
CID 137331754
2-methyl-5-[4-(3,4,5-trimethoxyphenyl)phenyl]-1H-pyrrole-3-carboxamide
CID 86299303
4-[6-(3,4,5-trimethoxyanilino)pyrazin-2-yl]benzamide
CID 11696578
4-[3-(3,4,5-trimethoxyphenyl)phenyl]benzoic acid
CID 11462658
N-(5-carbamoyl-2-methoxyphenyl)-3,4,5-trimethoxybenzamide
CID 55783058

Frequently Asked Questions

What is the IUPAC name of 4-[7-hydroxy-5-(3,4,5-trimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-7-ium-3-yl]benzamide?
The IUPAC name of 4-[7-hydroxy-5-(3,4,5-trimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-7-ium-3-yl]benzamide (CID 77189155) is 4-[7-hydroxy-5-(3,4,5-trimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-7-ium-3-yl]benzamide.
What is the SMILES notation for 4-[7-hydroxy-5-(3,4,5-trimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-7-ium-3-yl]benzamide?
The canonical SMILES for 4-[7-hydroxy-5-(3,4,5-trimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-7-ium-3-yl]benzamide is COc1cc(-c2cc3c(-c4ccc(C(N)=O)cc4)c[nH]c3[n+](O)c2)cc(OC)c1OC.
What is the InChIKey of 4-[7-hydroxy-5-(3,4,5-trimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-7-ium-3-yl]benzamide?
The InChIKey is HHBAYPCXATXKFD-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H21N3O5/c1-29-19-9-15(10-20(30-2)21(19)31-3)16-8-17-18(11-25-23(17)26(28)12-16)13-4-6-14(7-5-13)22(24)27/h4-12,28H,1-3H3,(H2,24,27)/p+1.
What are the key properties of 4-[7-hydroxy-5-(3,4,5-trimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-7-ium-3-yl]benzamide?
4-[7-hydroxy-5-(3,4,5-trimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-7-ium-3-yl]benzamide has a molecular weight of 420.45 g/mol, XLogP of 3.15, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-hydroxy-5-(3,4,5-trimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-7-ium-3-yl]benzamide is sourced from PubChem (CID 77189155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).