ethyl 4-[2-(3-hydroxy-1-methyl-2-oxoindol-3-yl)ethynyl]-2,6-dimethyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate

C23H21N3O5 — CID 122452243

IUPACethyl 4-[2-(3-hydroxy-1-methyl-2-oxoindol-3-yl)ethynyl]-2,6-dimethyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c2c(=O)n(C)cc(C#CC3(O)C(=O)N(C)c4ccccc43)c12
InChIInChI=1S/C23H21N3O5/c1-5-31-21(28)17-13(2)24-19-18(17)14(12-25(3)20(19)27)10-11-23(30)15-8-6-7-9-16(15)26(4)22(23)29/h6-9,12,24,30H,5H2,1-4H3
InChIKeyLUTAPUYITUTUGX-UHFFFAOYSA-N
MW419.44 g/mol
LogP1.57
Rot. Bonds2

About ethyl 4-[2-(3-hydroxy-1-methyl-2-oxoindol-3-yl)ethynyl]-2,6-dimethyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate

ethyl 4-[2-(3-hydroxy-1-methyl-2-oxoindol-3-yl)ethynyl]-2,6-dimethyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate (PubChem CID 122452243) has the molecular formula C23H21N3O5 and a molecular weight of 419.44 g/mol. Its IUPAC name is ethyl 4-[2-(3-hydroxy-1-methyl-2-oxoindol-3-yl)ethynyl]-2,6-dimethyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-(3-hydroxy-1-methyl-2-oxoindol-3-yl)ethynyl]-2,6-dimethyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate
PubChem CID122452243
Molecular FormulaC23H21N3O5
Molecular Weight419.44 g/mol
Exact Mass419.15
IUPAC Nameethyl 4-[2-(3-hydroxy-1-methyl-2-oxoindol-3-yl)ethynyl]-2,6-dimethyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c2c(=O)n(C)cc(C#CC3(O)C(=O)N(C)c4ccccc43)c12
InChIInChI=1S/C23H21N3O5/c1-5-31-21(28)17-13(2)24-19-18(17)14(12-25(3)20(19)27)10-11-23(30)15-8-6-7-9-16(15)26(4)22(23)29/h6-9,12,24,30H,5H2,1-4H3
InChIKeyLUTAPUYITUTUGX-UHFFFAOYSA-N
XLogP1.57
TPSA104.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.44
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(3-hydroxy-1-methyl-2-oxoindol-3-yl)ethynyl]-2,6-dimethyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate?
The IUPAC name of ethyl 4-[2-(3-hydroxy-1-methyl-2-oxoindol-3-yl)ethynyl]-2,6-dimethyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate (CID 122452243) is ethyl 4-[2-(3-hydroxy-1-methyl-2-oxoindol-3-yl)ethynyl]-2,6-dimethyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 4-[2-(3-hydroxy-1-methyl-2-oxoindol-3-yl)ethynyl]-2,6-dimethyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate?
The canonical SMILES for ethyl 4-[2-(3-hydroxy-1-methyl-2-oxoindol-3-yl)ethynyl]-2,6-dimethyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate is CCOC(=O)c1c(C)[nH]c2c(=O)n(C)cc(C#CC3(O)C(=O)N(C)c4ccccc43)c12.
What is the InChIKey of ethyl 4-[2-(3-hydroxy-1-methyl-2-oxoindol-3-yl)ethynyl]-2,6-dimethyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate?
The InChIKey is LUTAPUYITUTUGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O5/c1-5-31-21(28)17-13(2)24-19-18(17)14(12-25(3)20(19)27)10-11-23(30)15-8-6-7-9-16(15)26(4)22(23)29/h6-9,12,24,30H,5H2,1-4H3.
What are the key properties of ethyl 4-[2-(3-hydroxy-1-methyl-2-oxoindol-3-yl)ethynyl]-2,6-dimethyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate?
ethyl 4-[2-(3-hydroxy-1-methyl-2-oxoindol-3-yl)ethynyl]-2,6-dimethyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate has a molecular weight of 419.44 g/mol, XLogP of 1.57, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(3-hydroxy-1-methyl-2-oxoindol-3-yl)ethynyl]-2,6-dimethyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate is sourced from PubChem (CID 122452243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).