tert-butyl 3-(iodomethyl)pyrrolo[2,3-b]pyridine-1-carboxylate

C13H15IN2O2 — CID 11132071

IUPACtert-butyl 3-(iodomethyl)pyrrolo[2,3-b]pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(CI)c2cccnc21
InChIInChI=1S/C13H15IN2O2/c1-13(2,3)18-12(17)16-8-9(7-14)10-5-4-6-15-11(10)16/h4-6,8H,7H2,1-3H3
InChIKeyDKFYBUKLRDVWKY-UHFFFAOYSA-N
MW358.18 g/mol
LogP3.75
Rot. Bonds1

About tert-butyl 3-(iodomethyl)pyrrolo[2,3-b]pyridine-1-carboxylate

tert-butyl 3-(iodomethyl)pyrrolo[2,3-b]pyridine-1-carboxylate (PubChem CID 11132071) has the molecular formula C13H15IN2O2 and a molecular weight of 358.18 g/mol. Its IUPAC name is tert-butyl 3-(iodomethyl)pyrrolo[2,3-b]pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(iodomethyl)pyrrolo[2,3-b]pyridine-1-carboxylate
PubChem CID11132071
Molecular FormulaC13H15IN2O2
Molecular Weight358.18 g/mol
Exact Mass358.02
IUPAC Nametert-butyl 3-(iodomethyl)pyrrolo[2,3-b]pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(CI)c2cccnc21
InChIInChI=1S/C13H15IN2O2/c1-13(2,3)18-12(17)16-8-9(7-14)10-5-4-6-15-11(10)16/h4-6,8H,7H2,1-3H3
InChIKeyDKFYBUKLRDVWKY-UHFFFAOYSA-N
XLogP3.75
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.18
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-(aminomethyl)pyrrolo[2,3-b]pyridine-1-carboxylate
CID 71748494
tert-butyl 3-[[4-(6-iodopyridazin-3-yl)piperazin-1-yl]methyl]pyrrolo[2,3-b]pyridine-1-carboxylate
CID 54478976
tert-butyl 3-[(4-amino-2-methyl-2,3-dihydroindol-1-yl)methyl]pyrrolo[2,3-b]pyridine-1-carboxylate
CID 123444073
tert-butyl pyrido[2,3-b]indole-9-carboxylate
CID 141177264
tert-butyl 3-iodopyrrolo[3,2-b]pyridine-1-carboxylate
CID 101043352
tert-butyl 3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]methyl]indole-1-carboxylate
CID 11719273
tert-butyl 3-(aminomethyl)indole-1-carboxylate
CID 10999341
tert-butyl 4-bromopyrrolo[2,3-b]pyridine-1-carboxylate
CID 58298320
tert-butyl 3-iodo-7-pyrimidin-2-ylindole-1-carboxylate
CID 177277647
tert-butyl 3-(cyanomethyl)pyrazolo[3,4-b]pyridine-1-carboxylate
CID 68513219
tert-butyl 3-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]ethyl]indole-1-carboxylate
CID 171397275
tert-butyl 3-[3-acetyloxy-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrrolo[2,3-b]pyridine-1-carboxylate
CID 69227108

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(iodomethyl)pyrrolo[2,3-b]pyridine-1-carboxylate?
The IUPAC name of tert-butyl 3-(iodomethyl)pyrrolo[2,3-b]pyridine-1-carboxylate (CID 11132071) is tert-butyl 3-(iodomethyl)pyrrolo[2,3-b]pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(iodomethyl)pyrrolo[2,3-b]pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(iodomethyl)pyrrolo[2,3-b]pyridine-1-carboxylate is CC(C)(C)OC(=O)n1cc(CI)c2cccnc21.
What is the InChIKey of tert-butyl 3-(iodomethyl)pyrrolo[2,3-b]pyridine-1-carboxylate?
The InChIKey is DKFYBUKLRDVWKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15IN2O2/c1-13(2,3)18-12(17)16-8-9(7-14)10-5-4-6-15-11(10)16/h4-6,8H,7H2,1-3H3.
What are the key properties of tert-butyl 3-(iodomethyl)pyrrolo[2,3-b]pyridine-1-carboxylate?
tert-butyl 3-(iodomethyl)pyrrolo[2,3-b]pyridine-1-carboxylate has a molecular weight of 358.18 g/mol, XLogP of 3.75, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(iodomethyl)pyrrolo[2,3-b]pyridine-1-carboxylate is sourced from PubChem (CID 11132071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).