tert-butyl 3-iodopyrrolo[3,2-b]pyridine-1-carboxylate

C12H13IN2O2 — CID 101043352

IUPACtert-butyl 3-iodopyrrolo[3,2-b]pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(I)c2ncccc21
InChIInChI=1S/C12H13IN2O2/c1-12(2,3)17-11(16)15-7-8(13)10-9(15)5-4-6-14-10/h4-7H,1-3H3
InChIKeyKDHRAEOQNBFTPX-UHFFFAOYSA-N
MW344.15 g/mol
LogP3.42
Rot. Bonds

About tert-butyl 3-iodopyrrolo[3,2-b]pyridine-1-carboxylate

tert-butyl 3-iodopyrrolo[3,2-b]pyridine-1-carboxylate (PubChem CID 101043352) has the molecular formula C12H13IN2O2 and a molecular weight of 344.15 g/mol. Its IUPAC name is tert-butyl 3-iodopyrrolo[3,2-b]pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-iodopyrrolo[3,2-b]pyridine-1-carboxylate
PubChem CID101043352
Molecular FormulaC12H13IN2O2
Molecular Weight344.15 g/mol
Exact Mass344.00
IUPAC Nametert-butyl 3-iodopyrrolo[3,2-b]pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(I)c2ncccc21
InChIInChI=1S/C12H13IN2O2/c1-12(2,3)17-11(16)15-7-8(13)10-9(15)5-4-6-14-10/h4-7H,1-3H3
InChIKeyKDHRAEOQNBFTPX-UHFFFAOYSA-N
XLogP3.42
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.15
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-iodopyrrolo[3,2-b]pyridine-1-carboxylate?
The IUPAC name of tert-butyl 3-iodopyrrolo[3,2-b]pyridine-1-carboxylate (CID 101043352) is tert-butyl 3-iodopyrrolo[3,2-b]pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-iodopyrrolo[3,2-b]pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 3-iodopyrrolo[3,2-b]pyridine-1-carboxylate is CC(C)(C)OC(=O)n1cc(I)c2ncccc21.
What is the InChIKey of tert-butyl 3-iodopyrrolo[3,2-b]pyridine-1-carboxylate?
The InChIKey is KDHRAEOQNBFTPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13IN2O2/c1-12(2,3)17-11(16)15-7-8(13)10-9(15)5-4-6-14-10/h4-7H,1-3H3.
What are the key properties of tert-butyl 3-iodopyrrolo[3,2-b]pyridine-1-carboxylate?
tert-butyl 3-iodopyrrolo[3,2-b]pyridine-1-carboxylate has a molecular weight of 344.15 g/mol, XLogP of 3.42, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-iodopyrrolo[3,2-b]pyridine-1-carboxylate is sourced from PubChem (CID 101043352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).