1-O-tert-butyl 2-O-ethyl 4-(3-chloro-4-fluoroanilino)pyrrolo[2,3-b]pyridine-1,2-dicarboxylate

C21H21ClFN3O4 — CID 165179994

IUPAC1-O-tert-butyl 2-O-ethyl 4-(3-chloro-4-fluoroanilino)pyrrolo[2,3-b]pyridine-1,2-dicarboxylate
SMILESCCOC(=O)c1cc2c(Nc3ccc(F)c(Cl)c3)ccnc2n1C(=O)OC(C)(C)C
InChIInChI=1S/C21H21ClFN3O4/c1-5-29-19(27)17-11-13-16(25-12-6-7-15(23)14(22)10-12)8-9-24-18(13)26(17)20(28)30-21(2,3)4/h6-11H,5H2,1-4H3,(H,24,25)
InChIKeyODZTVEBEXYUNNZ-UHFFFAOYSA-N
MW433.87 g/mol
LogP5.53
Rot. Bonds4

About 1-O-tert-butyl 2-O-ethyl 4-(3-chloro-4-fluoroanilino)pyrrolo[2,3-b]pyridine-1,2-dicarboxylate

1-O-tert-butyl 2-O-ethyl 4-(3-chloro-4-fluoroanilino)pyrrolo[2,3-b]pyridine-1,2-dicarboxylate (PubChem CID 165179994) has the molecular formula C21H21ClFN3O4 and a molecular weight of 433.87 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-ethyl 4-(3-chloro-4-fluoroanilino)pyrrolo[2,3-b]pyridine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-ethyl 4-(3-chloro-4-fluoroanilino)pyrrolo[2,3-b]pyridine-1,2-dicarboxylate
PubChem CID165179994
Molecular FormulaC21H21ClFN3O4
Molecular Weight433.87 g/mol
Exact Mass433.12
IUPAC Name1-O-tert-butyl 2-O-ethyl 4-(3-chloro-4-fluoroanilino)pyrrolo[2,3-b]pyridine-1,2-dicarboxylate
SMILESCCOC(=O)c1cc2c(Nc3ccc(F)c(Cl)c3)ccnc2n1C(=O)OC(C)(C)C
InChIInChI=1S/C21H21ClFN3O4/c1-5-29-19(27)17-11-13-16(25-12-6-7-15(23)14(22)10-12)8-9-24-18(13)26(17)20(28)30-21(2,3)4/h6-11H,5H2,1-4H3,(H,24,25)
InChIKeyODZTVEBEXYUNNZ-UHFFFAOYSA-N
XLogP5.53
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.87
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-ethyl 4-(3-chloro-4-fluoroanilino)pyrrolo[2,3-b]pyridine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-ethyl 4-(3-chloro-4-fluoroanilino)pyrrolo[2,3-b]pyridine-1,2-dicarboxylate (CID 165179994) is 1-O-tert-butyl 2-O-ethyl 4-(3-chloro-4-fluoroanilino)pyrrolo[2,3-b]pyridine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-ethyl 4-(3-chloro-4-fluoroanilino)pyrrolo[2,3-b]pyridine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-ethyl 4-(3-chloro-4-fluoroanilino)pyrrolo[2,3-b]pyridine-1,2-dicarboxylate is CCOC(=O)c1cc2c(Nc3ccc(F)c(Cl)c3)ccnc2n1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-ethyl 4-(3-chloro-4-fluoroanilino)pyrrolo[2,3-b]pyridine-1,2-dicarboxylate?
The InChIKey is ODZTVEBEXYUNNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClFN3O4/c1-5-29-19(27)17-11-13-16(25-12-6-7-15(23)14(22)10-12)8-9-24-18(13)26(17)20(28)30-21(2,3)4/h6-11H,5H2,1-4H3,(H,24,25).
What are the key properties of 1-O-tert-butyl 2-O-ethyl 4-(3-chloro-4-fluoroanilino)pyrrolo[2,3-b]pyridine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-ethyl 4-(3-chloro-4-fluoroanilino)pyrrolo[2,3-b]pyridine-1,2-dicarboxylate has a molecular weight of 433.87 g/mol, XLogP of 5.53, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-ethyl 4-(3-chloro-4-fluoroanilino)pyrrolo[2,3-b]pyridine-1,2-dicarboxylate is sourced from PubChem (CID 165179994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).