tert-butyl 2-(5-methoxy-1H-indol-3-yl)-1H-pyrrolo[2,3-b]pyridine-4-carboxylate

C21H21N3O3 — CID 20784605

IUPACtert-butyl 2-(5-methoxy-1H-indol-3-yl)-1H-pyrrolo[2,3-b]pyridine-4-carboxylate
SMILESCOc1ccc2[nH]cc(-c3cc4c(C(=O)OC(C)(C)C)ccnc4[nH]3)c2c1
InChIInChI=1S/C21H21N3O3/c1-21(2,3)27-20(25)13-7-8-22-19-15(13)10-18(24-19)16-11-23-17-6-5-12(26-4)9-14(16)17/h5-11,23H,1-4H3,(H,22,24)
InChIKeyAJCIPCGEQCRBDM-UHFFFAOYSA-N
MW363.42 g/mol
LogP4.68
Rot. Bonds3

About tert-butyl 2-(5-methoxy-1H-indol-3-yl)-1H-pyrrolo[2,3-b]pyridine-4-carboxylate

tert-butyl 2-(5-methoxy-1H-indol-3-yl)-1H-pyrrolo[2,3-b]pyridine-4-carboxylate (PubChem CID 20784605) has the molecular formula C21H21N3O3 and a molecular weight of 363.42 g/mol. Its IUPAC name is tert-butyl 2-(5-methoxy-1H-indol-3-yl)-1H-pyrrolo[2,3-b]pyridine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(5-methoxy-1H-indol-3-yl)-1H-pyrrolo[2,3-b]pyridine-4-carboxylate
PubChem CID20784605
Molecular FormulaC21H21N3O3
Molecular Weight363.42 g/mol
Exact Mass363.16
IUPAC Nametert-butyl 2-(5-methoxy-1H-indol-3-yl)-1H-pyrrolo[2,3-b]pyridine-4-carboxylate
SMILESCOc1ccc2[nH]cc(-c3cc4c(C(=O)OC(C)(C)C)ccnc4[nH]3)c2c1
InChIInChI=1S/C21H21N3O3/c1-21(2,3)27-20(25)13-7-8-22-19-15(13)10-18(24-19)16-11-23-17-6-5-12(26-4)9-14(16)17/h5-11,23H,1-4H3,(H,22,24)
InChIKeyAJCIPCGEQCRBDM-UHFFFAOYSA-N
XLogP4.68
TPSA80.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(5-methoxy-1H-indol-3-yl)-1H-pyrrolo[2,3-b]pyridine-4-carboxylate?
The IUPAC name of tert-butyl 2-(5-methoxy-1H-indol-3-yl)-1H-pyrrolo[2,3-b]pyridine-4-carboxylate (CID 20784605) is tert-butyl 2-(5-methoxy-1H-indol-3-yl)-1H-pyrrolo[2,3-b]pyridine-4-carboxylate.
What is the SMILES notation for tert-butyl 2-(5-methoxy-1H-indol-3-yl)-1H-pyrrolo[2,3-b]pyridine-4-carboxylate?
The canonical SMILES for tert-butyl 2-(5-methoxy-1H-indol-3-yl)-1H-pyrrolo[2,3-b]pyridine-4-carboxylate is COc1ccc2[nH]cc(-c3cc4c(C(=O)OC(C)(C)C)ccnc4[nH]3)c2c1.
What is the InChIKey of tert-butyl 2-(5-methoxy-1H-indol-3-yl)-1H-pyrrolo[2,3-b]pyridine-4-carboxylate?
The InChIKey is AJCIPCGEQCRBDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3/c1-21(2,3)27-20(25)13-7-8-22-19-15(13)10-18(24-19)16-11-23-17-6-5-12(26-4)9-14(16)17/h5-11,23H,1-4H3,(H,22,24).
What are the key properties of tert-butyl 2-(5-methoxy-1H-indol-3-yl)-1H-pyrrolo[2,3-b]pyridine-4-carboxylate?
tert-butyl 2-(5-methoxy-1H-indol-3-yl)-1H-pyrrolo[2,3-b]pyridine-4-carboxylate has a molecular weight of 363.42 g/mol, XLogP of 4.68, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(5-methoxy-1H-indol-3-yl)-1H-pyrrolo[2,3-b]pyridine-4-carboxylate is sourced from PubChem (CID 20784605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).