[3-(2,6-dimethoxyphenyl)-5-[3-(morpholine-4-carbonyl)phenyl]pyrrolo[2,3-b]pyridin-1-yl] thiohypoiodite

C26H24IN3O4S — CID 143540455

IUPAC[3-(2,6-dimethoxyphenyl)-5-[3-(morpholine-4-carbonyl)phenyl]pyrrolo[2,3-b]pyridin-1-yl] thiohypoiodite
SMILESCOc1cccc(OC)c1-c1cn(SI)c2ncc(-c3cccc(C(=O)N4CCOCC4)c3)cc12
InChIInChI=1S/C26H24IN3O4S/c1-32-22-7-4-8-23(33-2)24(22)21-16-30(35-27)25-20(21)14-19(15-28-25)17-5-3-6-18(13-17)26(31)29-9-11-34-12-10-29/h3-8,13-16H,9-12H2,1-2H3
InChIKeyYRNFGEOKROZMES-UHFFFAOYSA-N
MW601.47 g/mol
LogP5.71
Rot. Bonds6

About [3-(2,6-dimethoxyphenyl)-5-[3-(morpholine-4-carbonyl)phenyl]pyrrolo[2,3-b]pyridin-1-yl] thiohypoiodite

[3-(2,6-dimethoxyphenyl)-5-[3-(morpholine-4-carbonyl)phenyl]pyrrolo[2,3-b]pyridin-1-yl] thiohypoiodite (PubChem CID 143540455) has the molecular formula C26H24IN3O4S and a molecular weight of 601.47 g/mol. Its IUPAC name is [3-(2,6-dimethoxyphenyl)-5-[3-(morpholine-4-carbonyl)phenyl]pyrrolo[2,3-b]pyridin-1-yl] thiohypoiodite.

Molecular Properties

Compound Name[3-(2,6-dimethoxyphenyl)-5-[3-(morpholine-4-carbonyl)phenyl]pyrrolo[2,3-b]pyridin-1-yl] thiohypoiodite
PubChem CID143540455
Molecular FormulaC26H24IN3O4S
Molecular Weight601.47 g/mol
Exact Mass601.05
IUPAC Name[3-(2,6-dimethoxyphenyl)-5-[3-(morpholine-4-carbonyl)phenyl]pyrrolo[2,3-b]pyridin-1-yl] thiohypoiodite
SMILESCOc1cccc(OC)c1-c1cn(SI)c2ncc(-c3cccc(C(=O)N4CCOCC4)c3)cc12
InChIInChI=1S/C26H24IN3O4S/c1-32-22-7-4-8-23(33-2)24(22)21-16-30(35-27)25-20(21)14-19(15-28-25)17-5-3-6-18(13-17)26(31)29-9-11-34-12-10-29/h3-8,13-16H,9-12H2,1-2H3
InChIKeyYRNFGEOKROZMES-UHFFFAOYSA-N
XLogP5.71
TPSA65.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.47
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[3-[3-(5-chloro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-morpholin-4-ylmethanone
CID 59699915
morpholin-4-yl-[3-(3-pyrimidin-5-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]methanone
CID 59699864
[3-[3-(2-ethoxy-4-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-morpholin-4-ylmethanone
CID 70960684
[3-[5-(2-hydroxypropan-2-yl)-3-pyridinyl]phenyl]-morpholin-4-ylmethanone
CID 91832951
[3-[3-(2-ethylphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-morpholin-4-ylmethanone
CID 59836037
(3,4-dimethoxyphenyl)-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)methanone
CID 4600615
[3-[3-(1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-morpholin-4-ylmethanone
CID 59700143
[4-(2,6-dimethoxyphenyl)-1H-pyrrol-2-yl]-morpholin-4-ylmethanone
CID 119060897
methyl 3-[2-[3-methylsulfanyl-6-(morpholine-4-carbonyl)indol-1-yl]pyrimidin-5-yl]benzoate;hydrate
CID 144998532
[3-(4-hydroxyphenyl)phenyl]-morpholin-4-ylmethanone
CID 2428040
[3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-(4-pyridin-4-ylpiperazin-1-yl)methanone
CID 59836049
[5-[4-amino-3-(dimethylcarbamoyl)-5-fluorophenyl]-3-(2-methoxyphenyl)pyrrolo[2,3-b]pyridin-1-yl] thiohypoiodite
CID 145491933

Frequently Asked Questions

What is the IUPAC name of [3-(2,6-dimethoxyphenyl)-5-[3-(morpholine-4-carbonyl)phenyl]pyrrolo[2,3-b]pyridin-1-yl] thiohypoiodite?
The IUPAC name of [3-(2,6-dimethoxyphenyl)-5-[3-(morpholine-4-carbonyl)phenyl]pyrrolo[2,3-b]pyridin-1-yl] thiohypoiodite (CID 143540455) is [3-(2,6-dimethoxyphenyl)-5-[3-(morpholine-4-carbonyl)phenyl]pyrrolo[2,3-b]pyridin-1-yl] thiohypoiodite.
What is the SMILES notation for [3-(2,6-dimethoxyphenyl)-5-[3-(morpholine-4-carbonyl)phenyl]pyrrolo[2,3-b]pyridin-1-yl] thiohypoiodite?
The canonical SMILES for [3-(2,6-dimethoxyphenyl)-5-[3-(morpholine-4-carbonyl)phenyl]pyrrolo[2,3-b]pyridin-1-yl] thiohypoiodite is COc1cccc(OC)c1-c1cn(SI)c2ncc(-c3cccc(C(=O)N4CCOCC4)c3)cc12.
What is the InChIKey of [3-(2,6-dimethoxyphenyl)-5-[3-(morpholine-4-carbonyl)phenyl]pyrrolo[2,3-b]pyridin-1-yl] thiohypoiodite?
The InChIKey is YRNFGEOKROZMES-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24IN3O4S/c1-32-22-7-4-8-23(33-2)24(22)21-16-30(35-27)25-20(21)14-19(15-28-25)17-5-3-6-18(13-17)26(31)29-9-11-34-12-10-29/h3-8,13-16H,9-12H2,1-2H3.
What are the key properties of [3-(2,6-dimethoxyphenyl)-5-[3-(morpholine-4-carbonyl)phenyl]pyrrolo[2,3-b]pyridin-1-yl] thiohypoiodite?
[3-(2,6-dimethoxyphenyl)-5-[3-(morpholine-4-carbonyl)phenyl]pyrrolo[2,3-b]pyridin-1-yl] thiohypoiodite has a molecular weight of 601.47 g/mol, XLogP of 5.71, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2,6-dimethoxyphenyl)-5-[3-(morpholine-4-carbonyl)phenyl]pyrrolo[2,3-b]pyridin-1-yl] thiohypoiodite is sourced from PubChem (CID 143540455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).