[3-(furan-3-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-1-yl] thiohypoiodite

C17H18BIN2O3S — CID 143540401

IUPAC[3-(furan-3-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-1-yl] thiohypoiodite
SMILESCC1(C)OB(c2cnc3c(c2)c(-c2ccoc2)cn3SI)OC1(C)C
InChIInChI=1S/C17H18BIN2O3S/c1-16(2)17(3,4)24-18(23-16)12-7-13-14(11-5-6-22-10-11)9-21(25-19)15(13)20-8-12/h5-10H,1-4H3
InChIKeyXIPMGGBAPLSYKD-UHFFFAOYSA-N
MW468.13 g/mol
LogP4.44
Rot. Bonds3

About [3-(furan-3-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-1-yl] thiohypoiodite

[3-(furan-3-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-1-yl] thiohypoiodite (PubChem CID 143540401) has the molecular formula C17H18BIN2O3S and a molecular weight of 468.13 g/mol. Its IUPAC name is [3-(furan-3-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-1-yl] thiohypoiodite.

Molecular Properties

Compound Name[3-(furan-3-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-1-yl] thiohypoiodite
PubChem CID143540401
Molecular FormulaC17H18BIN2O3S
Molecular Weight468.13 g/mol
Exact Mass468.02
IUPAC Name[3-(furan-3-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-1-yl] thiohypoiodite
SMILESCC1(C)OB(c2cnc3c(c2)c(-c2ccoc2)cn3SI)OC1(C)C
InChIInChI=1S/C17H18BIN2O3S/c1-16(2)17(3,4)24-18(23-16)12-7-13-14(11-5-6-22-10-11)9-21(25-19)15(13)20-8-12/h5-10H,1-4H3
InChIKeyXIPMGGBAPLSYKD-UHFFFAOYSA-N
XLogP4.44
TPSA49.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.13
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[3-(furan-3-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline
CID 56671909
methyl 5-(furan-2-yl)-1H-pyrrolo[2,3-b]pyridine-3-carboxylate
CID 137655007
3-(furan-3-yl)-5-phenyl-1H-pyrrolo[2,3-b]pyridine
CID 10106673
6-Chloro-4-(2-furyl)-1-[(4-methoxyphenyl)methyl]pyrrolo[2,3-b]pyridine
CID 56671865
4-(2-Furyl)-1-[(4-methoxyphenyl)methyl]pyrrolo[2,3-b]pyridine
CID 56681910
Methyl 9-(furan-3-ylmethyl)pyrido[2,3-b]indole-3-carboxylate
CID 127026315
[3-(Furan-2-yl)pyrrolo[2,3-b]pyridin-1-yl]-(3-methylphenyl)methanone
CID 145982102
[3-(Furan-3-yl)pyrrolo[2,3-b]pyridin-1-yl]-(3-methylphenyl)methanone
CID 145988348
3-[5-(furan-3-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenol
CID 155519853
2-[5-(furan-3-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1-morpholin-4-ylethanone
CID 134807284
2-[5-(furan-3-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 134811356
7-(4-Aminocyclohexyl)-5-(1-benzofuran-3-yl)pyrrolo[2,3-d]pyrimidin-4-amine
CID 177644631

Frequently Asked Questions

What is the IUPAC name of [3-(furan-3-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-1-yl] thiohypoiodite?
The IUPAC name of [3-(furan-3-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-1-yl] thiohypoiodite (CID 143540401) is [3-(furan-3-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-1-yl] thiohypoiodite.
What is the SMILES notation for [3-(furan-3-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-1-yl] thiohypoiodite?
The canonical SMILES for [3-(furan-3-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-1-yl] thiohypoiodite is CC1(C)OB(c2cnc3c(c2)c(-c2ccoc2)cn3SI)OC1(C)C.
What is the InChIKey of [3-(furan-3-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-1-yl] thiohypoiodite?
The InChIKey is XIPMGGBAPLSYKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BIN2O3S/c1-16(2)17(3,4)24-18(23-16)12-7-13-14(11-5-6-22-10-11)9-21(25-19)15(13)20-8-12/h5-10H,1-4H3.
What are the key properties of [3-(furan-3-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-1-yl] thiohypoiodite?
[3-(furan-3-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-1-yl] thiohypoiodite has a molecular weight of 468.13 g/mol, XLogP of 4.44, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(furan-3-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-1-yl] thiohypoiodite is sourced from PubChem (CID 143540401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).