methyl 1-[3-[3-(2-cyanothiophen-3-yl)-5-fluoro-1-(2-fluoro-4-methylphenyl)sulfonylindol-2-yl]phenyl]azetidine-3-carboxylate

C31H23F2N3O4S2 — CID 149307572

IUPACmethyl 1-[3-[3-(2-cyanothiophen-3-yl)-5-fluoro-1-(2-fluoro-4-methylphenyl)sulfonylindol-2-yl]phenyl]azetidine-3-carboxylate
SMILESCOC(=O)C1CN(c2cccc(-c3c(-c4ccsc4C#N)c4cc(F)ccc4n3S(=O)(=O)c3ccc(C)cc3F)c2)C1
InChIInChI=1S/C31H23F2N3O4S2/c1-18-6-9-28(25(33)12-18)42(38,39)36-26-8-7-21(32)14-24(26)29(23-10-11-41-27(23)15-34)30(36)19-4-3-5-22(13-19)35-16-20(17-35)31(37)40-2/h3-14,20H,16-17H2,1-2H3
InChIKeyXXYYYMCMVHRWFV-UHFFFAOYSA-N
MW603.67 g/mol
LogP6.34
Rot. Bonds6

About methyl 1-[3-[3-(2-cyanothiophen-3-yl)-5-fluoro-1-(2-fluoro-4-methylphenyl)sulfonylindol-2-yl]phenyl]azetidine-3-carboxylate

methyl 1-[3-[3-(2-cyanothiophen-3-yl)-5-fluoro-1-(2-fluoro-4-methylphenyl)sulfonylindol-2-yl]phenyl]azetidine-3-carboxylate (PubChem CID 149307572) has the molecular formula C31H23F2N3O4S2 and a molecular weight of 603.67 g/mol. Its IUPAC name is methyl 1-[3-[3-(2-cyanothiophen-3-yl)-5-fluoro-1-(2-fluoro-4-methylphenyl)sulfonylindol-2-yl]phenyl]azetidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[3-[3-(2-cyanothiophen-3-yl)-5-fluoro-1-(2-fluoro-4-methylphenyl)sulfonylindol-2-yl]phenyl]azetidine-3-carboxylate
PubChem CID149307572
Molecular FormulaC31H23F2N3O4S2
Molecular Weight603.67 g/mol
Exact Mass603.11
IUPAC Namemethyl 1-[3-[3-(2-cyanothiophen-3-yl)-5-fluoro-1-(2-fluoro-4-methylphenyl)sulfonylindol-2-yl]phenyl]azetidine-3-carboxylate
SMILESCOC(=O)C1CN(c2cccc(-c3c(-c4ccsc4C#N)c4cc(F)ccc4n3S(=O)(=O)c3ccc(C)cc3F)c2)C1
InChIInChI=1S/C31H23F2N3O4S2/c1-18-6-9-28(25(33)12-18)42(38,39)36-26-8-7-21(32)14-24(26)29(23-10-11-41-27(23)15-34)30(36)19-4-3-5-22(13-19)35-16-20(17-35)31(37)40-2/h3-14,20H,16-17H2,1-2H3
InChIKeyXXYYYMCMVHRWFV-UHFFFAOYSA-N
XLogP6.34
TPSA92.40 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.67
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[3-[3-(2-cyanothiophen-3-yl)-5-fluoro-1-(2-fluoro-4-methylphenyl)sulfonylindol-2-yl]phenyl]azetidine-3-carboxylate?
The IUPAC name of methyl 1-[3-[3-(2-cyanothiophen-3-yl)-5-fluoro-1-(2-fluoro-4-methylphenyl)sulfonylindol-2-yl]phenyl]azetidine-3-carboxylate (CID 149307572) is methyl 1-[3-[3-(2-cyanothiophen-3-yl)-5-fluoro-1-(2-fluoro-4-methylphenyl)sulfonylindol-2-yl]phenyl]azetidine-3-carboxylate.
What is the SMILES notation for methyl 1-[3-[3-(2-cyanothiophen-3-yl)-5-fluoro-1-(2-fluoro-4-methylphenyl)sulfonylindol-2-yl]phenyl]azetidine-3-carboxylate?
The canonical SMILES for methyl 1-[3-[3-(2-cyanothiophen-3-yl)-5-fluoro-1-(2-fluoro-4-methylphenyl)sulfonylindol-2-yl]phenyl]azetidine-3-carboxylate is COC(=O)C1CN(c2cccc(-c3c(-c4ccsc4C#N)c4cc(F)ccc4n3S(=O)(=O)c3ccc(C)cc3F)c2)C1.
What is the InChIKey of methyl 1-[3-[3-(2-cyanothiophen-3-yl)-5-fluoro-1-(2-fluoro-4-methylphenyl)sulfonylindol-2-yl]phenyl]azetidine-3-carboxylate?
The InChIKey is XXYYYMCMVHRWFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23F2N3O4S2/c1-18-6-9-28(25(33)12-18)42(38,39)36-26-8-7-21(32)14-24(26)29(23-10-11-41-27(23)15-34)30(36)19-4-3-5-22(13-19)35-16-20(17-35)31(37)40-2/h3-14,20H,16-17H2,1-2H3.
What are the key properties of methyl 1-[3-[3-(2-cyanothiophen-3-yl)-5-fluoro-1-(2-fluoro-4-methylphenyl)sulfonylindol-2-yl]phenyl]azetidine-3-carboxylate?
methyl 1-[3-[3-(2-cyanothiophen-3-yl)-5-fluoro-1-(2-fluoro-4-methylphenyl)sulfonylindol-2-yl]phenyl]azetidine-3-carboxylate has a molecular weight of 603.67 g/mol, XLogP of 6.34, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[3-[3-(2-cyanothiophen-3-yl)-5-fluoro-1-(2-fluoro-4-methylphenyl)sulfonylindol-2-yl]phenyl]azetidine-3-carboxylate is sourced from PubChem (CID 149307572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).