tert-butyl 5-(3-cyano-1H-pyrrolo[2,3-b]pyridin-5-yl)-2,3-dihydroindole-1-carboxylate

C21H20N4O2 — CID 25012788

IUPACtert-butyl 5-(3-cyano-1H-pyrrolo[2,3-b]pyridin-5-yl)-2,3-dihydroindole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2cc(-c3cnc4[nH]cc(C#N)c4c3)ccc21
InChIInChI=1S/C21H20N4O2/c1-21(2,3)27-20(26)25-7-6-14-8-13(4-5-18(14)25)15-9-17-16(10-22)12-24-19(17)23-11-15/h4-5,8-9,11-12H,6-7H2,1-3H3,(H,23,24)
InChIKeyHGSSSBHONDGHAA-UHFFFAOYSA-N
MW360.42 g/mol
LogP4.40
Rot. Bonds1

About tert-butyl 5-(3-cyano-1H-pyrrolo[2,3-b]pyridin-5-yl)-2,3-dihydroindole-1-carboxylate

tert-butyl 5-(3-cyano-1H-pyrrolo[2,3-b]pyridin-5-yl)-2,3-dihydroindole-1-carboxylate (PubChem CID 25012788) has the molecular formula C21H20N4O2 and a molecular weight of 360.42 g/mol. Its IUPAC name is tert-butyl 5-(3-cyano-1H-pyrrolo[2,3-b]pyridin-5-yl)-2,3-dihydroindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-(3-cyano-1H-pyrrolo[2,3-b]pyridin-5-yl)-2,3-dihydroindole-1-carboxylate
PubChem CID25012788
Molecular FormulaC21H20N4O2
Molecular Weight360.42 g/mol
Exact Mass360.16
IUPAC Nametert-butyl 5-(3-cyano-1H-pyrrolo[2,3-b]pyridin-5-yl)-2,3-dihydroindole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2cc(-c3cnc4[nH]cc(C#N)c4c3)ccc21
InChIInChI=1S/C21H20N4O2/c1-21(2,3)27-20(26)25-7-6-14-8-13(4-5-18(14)25)15-9-17-16(10-22)12-24-19(17)23-11-15/h4-5,8-9,11-12H,6-7H2,1-3H3,(H,23,24)
InChIKeyHGSSSBHONDGHAA-UHFFFAOYSA-N
XLogP4.40
TPSA82.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.42
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(3-cyano-1H-pyrrolo[2,3-b]pyridin-5-yl)-2,3-dihydroindole-1-carboxylate?
The IUPAC name of tert-butyl 5-(3-cyano-1H-pyrrolo[2,3-b]pyridin-5-yl)-2,3-dihydroindole-1-carboxylate (CID 25012788) is tert-butyl 5-(3-cyano-1H-pyrrolo[2,3-b]pyridin-5-yl)-2,3-dihydroindole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-(3-cyano-1H-pyrrolo[2,3-b]pyridin-5-yl)-2,3-dihydroindole-1-carboxylate?
The canonical SMILES for tert-butyl 5-(3-cyano-1H-pyrrolo[2,3-b]pyridin-5-yl)-2,3-dihydroindole-1-carboxylate is CC(C)(C)OC(=O)N1CCc2cc(-c3cnc4[nH]cc(C#N)c4c3)ccc21.
What is the InChIKey of tert-butyl 5-(3-cyano-1H-pyrrolo[2,3-b]pyridin-5-yl)-2,3-dihydroindole-1-carboxylate?
The InChIKey is HGSSSBHONDGHAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O2/c1-21(2,3)27-20(26)25-7-6-14-8-13(4-5-18(14)25)15-9-17-16(10-22)12-24-19(17)23-11-15/h4-5,8-9,11-12H,6-7H2,1-3H3,(H,23,24).
What are the key properties of tert-butyl 5-(3-cyano-1H-pyrrolo[2,3-b]pyridin-5-yl)-2,3-dihydroindole-1-carboxylate?
tert-butyl 5-(3-cyano-1H-pyrrolo[2,3-b]pyridin-5-yl)-2,3-dihydroindole-1-carboxylate has a molecular weight of 360.42 g/mol, XLogP of 4.40, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-(3-cyano-1H-pyrrolo[2,3-b]pyridin-5-yl)-2,3-dihydroindole-1-carboxylate is sourced from PubChem (CID 25012788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).