6-[[6-chloro-5-[4-(4-methylsulfinylphenyl)phenyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol

C26H23ClN2O5S — CID 144700397

IUPAC6-[[6-chloro-5-[4-(4-methylsulfinylphenyl)phenyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
SMILESCS(=O)c1ccc(-c2ccc(-c3nc4cc(OC5COC6C(O)COC56)[nH]c4cc3Cl)cc2)cc1
InChIInChI=1S/C26H23ClN2O5S/c1-35(31)17-8-6-15(7-9-17)14-2-4-16(5-3-14)24-18(27)10-19-20(29-24)11-23(28-19)34-22-13-33-25-21(30)12-32-26(22)25/h2-11,21-22,25-26,28,30H,12-13H2,1H3
InChIKeyLBQJVQIFRUSARH-UHFFFAOYSA-N
MW511.00 g/mol
LogP4.19
Rot. Bonds5

About 6-[[6-chloro-5-[4-(4-methylsulfinylphenyl)phenyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol

6-[[6-chloro-5-[4-(4-methylsulfinylphenyl)phenyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol (PubChem CID 144700397) has the molecular formula C26H23ClN2O5S and a molecular weight of 511.00 g/mol. Its IUPAC name is 6-[[6-chloro-5-[4-(4-methylsulfinylphenyl)phenyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol.

Molecular Properties

Compound Name6-[[6-chloro-5-[4-(4-methylsulfinylphenyl)phenyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
PubChem CID144700397
Molecular FormulaC26H23ClN2O5S
Molecular Weight511.00 g/mol
Exact Mass510.10
IUPAC Name6-[[6-chloro-5-[4-(4-methylsulfinylphenyl)phenyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
SMILESCS(=O)c1ccc(-c2ccc(-c3nc4cc(OC5COC6C(O)COC56)[nH]c4cc3Cl)cc2)cc1
InChIInChI=1S/C26H23ClN2O5S/c1-35(31)17-8-6-15(7-9-17)14-2-4-16(5-3-14)24-18(27)10-19-20(29-24)11-23(28-19)34-22-13-33-25-21(30)12-32-26(22)25/h2-11,21-22,25-26,28,30H,12-13H2,1H3
InChIKeyLBQJVQIFRUSARH-UHFFFAOYSA-N
XLogP4.19
TPSA93.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.00
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 6-[[6-chloro-5-[4-(4-methylsulfinylphenyl)phenyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[[6-chloro-5-[4-(4-methylsulfinylphenyl)phenyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol?
The IUPAC name of 6-[[6-chloro-5-[4-(4-methylsulfinylphenyl)phenyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol (CID 144700397) is 6-[[6-chloro-5-[4-(4-methylsulfinylphenyl)phenyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol.
What is the SMILES notation for 6-[[6-chloro-5-[4-(4-methylsulfinylphenyl)phenyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol?
The canonical SMILES for 6-[[6-chloro-5-[4-(4-methylsulfinylphenyl)phenyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol is CS(=O)c1ccc(-c2ccc(-c3nc4cc(OC5COC6C(O)COC56)[nH]c4cc3Cl)cc2)cc1.
What is the InChIKey of 6-[[6-chloro-5-[4-(4-methylsulfinylphenyl)phenyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol?
The InChIKey is LBQJVQIFRUSARH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClN2O5S/c1-35(31)17-8-6-15(7-9-17)14-2-4-16(5-3-14)24-18(27)10-19-20(29-24)11-23(28-19)34-22-13-33-25-21(30)12-32-26(22)25/h2-11,21-22,25-26,28,30H,12-13H2,1H3.
What are the key properties of 6-[[6-chloro-5-[4-(4-methylsulfinylphenyl)phenyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol?
6-[[6-chloro-5-[4-(4-methylsulfinylphenyl)phenyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol has a molecular weight of 511.00 g/mol, XLogP of 4.19, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[6-chloro-5-[4-(4-methylsulfinylphenyl)phenyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol is sourced from PubChem (CID 144700397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).