Ethyl 6-acetyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylate;ethyl 10-oxo-1,3,11-triazatricyclo[7.5.0.02,7]tetradeca-2(7),3,5,8-tetraene-4-carboxylate;10-oxo-1,3,11-triazatricyclo[7.5.0.02,7]tetradeca-2(7),3,5,8-tetraene-4-carboxylic acid

C₃₈H₃₈N₈O₉ — CID 158874483

About Ethyl 6-acetyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylate;ethyl 10-oxo-1,3,11-triazatricyclo[7.5.0.02,7]tetradeca-2(7),3,5,8-tetraene-4-carboxylate;10-oxo-1,3,11-triazatricyclo[7.5.0.02,7]tetradeca-2(7),3,5,8-tetraene-4-carboxylic acid

Ethyl 6-acetyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylate;ethyl 10-oxo-1,3,11-triazatricyclo[7.5.0.02,7]tetradeca-2(7),3,5,8-tetraene-4-carboxylate;10-oxo-1,3,11-triazatricyclo[7.5.0.02,7]tetradeca-2(7),3,5,8-tetraene-4-carboxylic acid (PubChem CID 158874483) has the molecular formula C₃₈H₃₈N₈O₉ and a molecular weight of 750.77 g/mol. Its IUPAC name is ethyl 6-acetyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylate;ethyl 10-oxo-1,3,11-triazatricyclo[7.5.0.02,7]tetradeca-2(7),3,5,8-tetraene-4-carboxylate;10-oxo-1,3,11-triazatricyclo[7.5.0.02,7]tetradeca-2(7),3,5,8-tetraene-4-carboxylic acid.

Molecular Properties

• Compound Name: Ethyl 6-acetyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylate;ethyl 10-oxo-1,3,11-triazatricyclo[7.5.0.02,7]tetradeca-2(7),3,5,8-tetraene-4-carboxylate;10-oxo-1,3,11-triazatricyclo[7.5.0.02,7]tetradeca-2(7),3,5,8-tetraene-4-carboxylic acid
• PubChem CID: 158874483
• Molecular Formula: C₃₈H₃₈N₈O₉
• Molecular Weight: 750.77 g/mol
• Exact Mass: 750.28
• IUPAC Name: ethyl 6-acetyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylate;ethyl 10-oxo-1,3,11-triazatricyclo[7.5.0.02,7]tetradeca-2(7),3,5,8-tetraene-4-carboxylate;10-oxo-1,3,11-triazatricyclo[7.5.0.02,7]tetradeca-2(7),3,5,8-tetraene-4-carboxylic acid
• SMILES: CCOC(=O)c1cc2ccc(C(C)=O)nc2[nH]1.CCOC(=O)c1ccc2cc3n(c2n1)CCCNC3=O.O=C(O)c1ccc2cc3n(c2n1)CCCNC3=O
• InChI: InChI=1S/C14H15N3O3.C12H11N3O3.C12H12N2O3/c1-2-20-14(19)10-5-4-9-8-11-13(18)15-6-3-7-17(11)12(9)16-10;16-11-9-6-7-2-3-8(12(17)18)14-10(7)15(9)5-1-4-13-11;1-3-17-12(16)10-6-8-4-5-9(7(2)15)13-11(8)14-10/h4-5,8H,2-3,6-7H2,1H3,(H,15,18);2-3,6H,1,4-5H2,(H,13,16)(H,17,18);4-6H,3H2,1-2H3,(H,13,14)
• InChIKey: JCGLUJBINGLTNT-UHFFFAOYSA-N
• XLogP: 4.16
• TPSA: 229.49 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 6
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	750.77
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of Ethyl 6-acetyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylate;ethyl 10-oxo-1,3,11-triazatricyclo[7.5.0.02,7]tetradeca-2(7),3,5,8-tetraene-4-carboxylate;10-oxo-1,3,11-triazatricyclo[7.5.0.02,7]tetradeca-2(7),3,5,8-tetraene-4-carboxylic acid?

The IUPAC name of Ethyl 6-acetyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylate;ethyl 10-oxo-1,3,11-triazatricyclo[7.5.0.02,7]tetradeca-2(7),3,5,8-tetraene-4-carboxylate;10-oxo-1,3,11-triazatricyclo[7.5.0.02,7]tetradeca-2(7),3,5,8-tetraene-4-carboxylic acid (CID 158874483) is ethyl 6-acetyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylate;ethyl 10-oxo-1,3,11-triazatricyclo[7.5.0.02,7]tetradeca-2(7),3,5,8-tetraene-4-carboxylate;10-oxo-1,3,11-triazatricyclo[7.5.0.02,7]tetradeca-2(7),3,5,8-tetraene-4-carboxylic acid.

What is the SMILES notation for Ethyl 6-acetyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylate;ethyl 10-oxo-1,3,11-triazatricyclo[7.5.0.02,7]tetradeca-2(7),3,5,8-tetraene-4-carboxylate;10-oxo-1,3,11-triazatricyclo[7.5.0.02,7]tetradeca-2(7),3,5,8-tetraene-4-carboxylic acid?

The canonical SMILES for Ethyl 6-acetyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylate;ethyl 10-oxo-1,3,11-triazatricyclo[7.5.0.02,7]tetradeca-2(7),3,5,8-tetraene-4-carboxylate;10-oxo-1,3,11-triazatricyclo[7.5.0.02,7]tetradeca-2(7),3,5,8-tetraene-4-carboxylic acid is CCOC(=O)c1cc2ccc(C(C)=O)nc2[nH]1.CCOC(=O)c1ccc2cc3n(c2n1)CCCNC3=O.O=C(O)c1ccc2cc3n(c2n1)CCCNC3=O.

What is the InChIKey of Ethyl 6-acetyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylate;ethyl 10-oxo-1,3,11-triazatricyclo[7.5.0.02,7]tetradeca-2(7),3,5,8-tetraene-4-carboxylate;10-oxo-1,3,11-triazatricyclo[7.5.0.02,7]tetradeca-2(7),3,5,8-tetraene-4-carboxylic acid?

The InChIKey is JCGLUJBINGLTNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O3.C12H11N3O3.C12H12N2O3/c1-2-20-14(19)10-5-4-9-8-11-13(18)15-6-3-7-17(11)12(9)16-10;16-11-9-6-7-2-3-8(12(17)18)14-10(7)15(9)5-1-4-13-11;1-3-17-12(16)10-6-8-4-5-9(7(2)15)13-11(8)14-10/h4-5,8H,2-3,6-7H2,1H3,(H,15,18);2-3,6H,1,4-5H2,(H,13,16)(H,17,18);4-6H,3H2,1-2H3,(H,13,14).

What are the key properties of Ethyl 6-acetyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylate;ethyl 10-oxo-1,3,11-triazatricyclo[7.5.0.02,7]tetradeca-2(7),3,5,8-tetraene-4-carboxylate;10-oxo-1,3,11-triazatricyclo[7.5.0.02,7]tetradeca-2(7),3,5,8-tetraene-4-carboxylic acid?

Ethyl 6-acetyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylate;ethyl 10-oxo-1,3,11-triazatricyclo[7.5.0.02,7]tetradeca-2(7),3,5,8-tetraene-4-carboxylate;10-oxo-1,3,11-triazatricyclo[7.5.0.02,7]tetradeca-2(7),3,5,8-tetraene-4-carboxylic acid has a molecular weight of 750.77 g/mol, XLogP of 4.16, 6 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for Ethyl 6-acetyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylate;ethyl 10-oxo-1,3,11-triazatricyclo[7.5.0.02,7]tetradeca-2(7),3,5,8-tetraene-4-carboxylate;10-oxo-1,3,11-triazatricyclo[7.5.0.02,7]tetradeca-2(7),3,5,8-tetraene-4-carboxylic acid is sourced from PubChem (CID 158874483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158874483 — identifiers, structure, computed properties (public domain)

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