1-[6-fluoro-5-[4-fluoro-3-[1-(oxan-2-yl)pyrazol-3-yl]phenoxy]-1-(4-methylphenyl)sulfonylindol-4-yl]ethane-1,2-diol

C31H29F2N3O6S — CID 171076220

IUPAC1-[6-fluoro-5-[4-fluoro-3-[1-(oxan-2-yl)pyrazol-3-yl]phenoxy]-1-(4-methylphenyl)sulfonylindol-4-yl]ethane-1,2-diol
SMILESCc1ccc(S(=O)(=O)n2ccc3c(C(O)CO)c(Oc4ccc(F)c(-c5ccn(C6CCCCO6)n5)c4)c(F)cc32)cc1
InChIInChI=1S/C31H29F2N3O6S/c1-19-5-8-21(9-6-19)43(39,40)36-14-11-22-27(36)17-25(33)31(30(22)28(38)18-37)42-20-7-10-24(32)23(16-20)26-12-13-35(34-26)29-4-2-3-15-41-29/h5-14,16-17,28-29,37-38H,2-4,15,18H2,1H3
InChIKeyCEIZDUHRYAIQBL-UHFFFAOYSA-N
MW609.65 g/mol
LogP5.85
Rot. Bonds8

About 1-[6-fluoro-5-[4-fluoro-3-[1-(oxan-2-yl)pyrazol-3-yl]phenoxy]-1-(4-methylphenyl)sulfonylindol-4-yl]ethane-1,2-diol

1-[6-fluoro-5-[4-fluoro-3-[1-(oxan-2-yl)pyrazol-3-yl]phenoxy]-1-(4-methylphenyl)sulfonylindol-4-yl]ethane-1,2-diol (PubChem CID 171076220) has the molecular formula C31H29F2N3O6S and a molecular weight of 609.65 g/mol. Its IUPAC name is 1-[6-fluoro-5-[4-fluoro-3-[1-(oxan-2-yl)pyrazol-3-yl]phenoxy]-1-(4-methylphenyl)sulfonylindol-4-yl]ethane-1,2-diol.

Molecular Properties

Compound Name1-[6-fluoro-5-[4-fluoro-3-[1-(oxan-2-yl)pyrazol-3-yl]phenoxy]-1-(4-methylphenyl)sulfonylindol-4-yl]ethane-1,2-diol
PubChem CID171076220
Molecular FormulaC31H29F2N3O6S
Molecular Weight609.65 g/mol
Exact Mass609.17
IUPAC Name1-[6-fluoro-5-[4-fluoro-3-[1-(oxan-2-yl)pyrazol-3-yl]phenoxy]-1-(4-methylphenyl)sulfonylindol-4-yl]ethane-1,2-diol
SMILESCc1ccc(S(=O)(=O)n2ccc3c(C(O)CO)c(Oc4ccc(F)c(-c5ccn(C6CCCCO6)n5)c4)c(F)cc32)cc1
InChIInChI=1S/C31H29F2N3O6S/c1-19-5-8-21(9-6-19)43(39,40)36-14-11-22-27(36)17-25(33)31(30(22)28(38)18-37)42-20-7-10-24(32)23(16-20)26-12-13-35(34-26)29-4-2-3-15-41-29/h5-14,16-17,28-29,37-38H,2-4,15,18H2,1H3
InChIKeyCEIZDUHRYAIQBL-UHFFFAOYSA-N
XLogP5.85
TPSA115.81 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.65
LogP ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[6-fluoro-5-[4-fluoro-3-[1-(oxan-2-yl)pyrazol-3-yl]phenoxy]-1-(4-methylphenyl)sulfonylindol-4-yl]ethane-1,2-diol?
The IUPAC name of 1-[6-fluoro-5-[4-fluoro-3-[1-(oxan-2-yl)pyrazol-3-yl]phenoxy]-1-(4-methylphenyl)sulfonylindol-4-yl]ethane-1,2-diol (CID 171076220) is 1-[6-fluoro-5-[4-fluoro-3-[1-(oxan-2-yl)pyrazol-3-yl]phenoxy]-1-(4-methylphenyl)sulfonylindol-4-yl]ethane-1,2-diol.
What is the SMILES notation for 1-[6-fluoro-5-[4-fluoro-3-[1-(oxan-2-yl)pyrazol-3-yl]phenoxy]-1-(4-methylphenyl)sulfonylindol-4-yl]ethane-1,2-diol?
The canonical SMILES for 1-[6-fluoro-5-[4-fluoro-3-[1-(oxan-2-yl)pyrazol-3-yl]phenoxy]-1-(4-methylphenyl)sulfonylindol-4-yl]ethane-1,2-diol is Cc1ccc(S(=O)(=O)n2ccc3c(C(O)CO)c(Oc4ccc(F)c(-c5ccn(C6CCCCO6)n5)c4)c(F)cc32)cc1.
What is the InChIKey of 1-[6-fluoro-5-[4-fluoro-3-[1-(oxan-2-yl)pyrazol-3-yl]phenoxy]-1-(4-methylphenyl)sulfonylindol-4-yl]ethane-1,2-diol?
The InChIKey is CEIZDUHRYAIQBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29F2N3O6S/c1-19-5-8-21(9-6-19)43(39,40)36-14-11-22-27(36)17-25(33)31(30(22)28(38)18-37)42-20-7-10-24(32)23(16-20)26-12-13-35(34-26)29-4-2-3-15-41-29/h5-14,16-17,28-29,37-38H,2-4,15,18H2,1H3.
What are the key properties of 1-[6-fluoro-5-[4-fluoro-3-[1-(oxan-2-yl)pyrazol-3-yl]phenoxy]-1-(4-methylphenyl)sulfonylindol-4-yl]ethane-1,2-diol?
1-[6-fluoro-5-[4-fluoro-3-[1-(oxan-2-yl)pyrazol-3-yl]phenoxy]-1-(4-methylphenyl)sulfonylindol-4-yl]ethane-1,2-diol has a molecular weight of 609.65 g/mol, XLogP of 5.85, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-fluoro-5-[4-fluoro-3-[1-(oxan-2-yl)pyrazol-3-yl]phenoxy]-1-(4-methylphenyl)sulfonylindol-4-yl]ethane-1,2-diol is sourced from PubChem (CID 171076220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).