4-[[5-[3-(2-fluoro-2-iodo-1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]methyl]morpholine

C30H25FIN3O5S2 — CID 90226293

IUPAC4-[[5-[3-(2-fluoro-2-iodo-1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]methyl]morpholine
SMILESCc1ccc(S(=O)(=O)n2cc(-c3ccc4c(c3)OC(F)(I)O4)c3cc(-c4ccc(CN5CCOCC5)s4)cnc32)cc1
InChIInChI=1S/C30H25FIN3O5S2/c1-19-2-6-23(7-3-19)42(36,37)35-18-25(20-4-8-26-27(15-20)40-30(31,32)39-26)24-14-21(16-33-29(24)35)28-9-5-22(41-28)17-34-10-12-38-13-11-34/h2-9,14-16,18H,10-13,17H2,1H3
InChIKeyRODKJLRNBRFDAT-UHFFFAOYSA-N
MW717.58 g/mol
LogP6.60
Rot. Bonds6

About 4-[[5-[3-(2-fluoro-2-iodo-1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]methyl]morpholine

4-[[5-[3-(2-fluoro-2-iodo-1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]methyl]morpholine (PubChem CID 90226293) has the molecular formula C30H25FIN3O5S2 and a molecular weight of 717.58 g/mol. Its IUPAC name is 4-[[5-[3-(2-fluoro-2-iodo-1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]methyl]morpholine.

Molecular Properties

Compound Name4-[[5-[3-(2-fluoro-2-iodo-1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]methyl]morpholine
PubChem CID90226293
Molecular FormulaC30H25FIN3O5S2
Molecular Weight717.58 g/mol
Exact Mass717.03
IUPAC Name4-[[5-[3-(2-fluoro-2-iodo-1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]methyl]morpholine
SMILESCc1ccc(S(=O)(=O)n2cc(-c3ccc4c(c3)OC(F)(I)O4)c3cc(-c4ccc(CN5CCOCC5)s4)cnc32)cc1
InChIInChI=1S/C30H25FIN3O5S2/c1-19-2-6-23(7-3-19)42(36,37)35-18-25(20-4-8-26-27(15-20)40-30(31,32)39-26)24-14-21(16-33-29(24)35)28-9-5-22(41-28)17-34-10-12-38-13-11-34/h2-9,14-16,18H,10-13,17H2,1H3
InChIKeyRODKJLRNBRFDAT-UHFFFAOYSA-N
XLogP6.60
TPSA82.89 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.58
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-[3-(2-fluoro-2-iodo-1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]methyl]morpholine?
The IUPAC name of 4-[[5-[3-(2-fluoro-2-iodo-1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]methyl]morpholine (CID 90226293) is 4-[[5-[3-(2-fluoro-2-iodo-1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]methyl]morpholine.
What is the SMILES notation for 4-[[5-[3-(2-fluoro-2-iodo-1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]methyl]morpholine?
The canonical SMILES for 4-[[5-[3-(2-fluoro-2-iodo-1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]methyl]morpholine is Cc1ccc(S(=O)(=O)n2cc(-c3ccc4c(c3)OC(F)(I)O4)c3cc(-c4ccc(CN5CCOCC5)s4)cnc32)cc1.
What is the InChIKey of 4-[[5-[3-(2-fluoro-2-iodo-1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]methyl]morpholine?
The InChIKey is RODKJLRNBRFDAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25FIN3O5S2/c1-19-2-6-23(7-3-19)42(36,37)35-18-25(20-4-8-26-27(15-20)40-30(31,32)39-26)24-14-21(16-33-29(24)35)28-9-5-22(41-28)17-34-10-12-38-13-11-34/h2-9,14-16,18H,10-13,17H2,1H3.
What are the key properties of 4-[[5-[3-(2-fluoro-2-iodo-1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]methyl]morpholine?
4-[[5-[3-(2-fluoro-2-iodo-1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]methyl]morpholine has a molecular weight of 717.58 g/mol, XLogP of 6.60, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[3-(2-fluoro-2-iodo-1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]methyl]morpholine is sourced from PubChem (CID 90226293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).