[4-[2,5-dimethoxy-4-[1-(4-methylphenyl)sulfonylindol-5-yl]phenyl]phenyl] methanesulfonate

C30H27NO7S2 — CID 23539092

IUPAC[4-[2,5-dimethoxy-4-[1-(4-methylphenyl)sulfonylindol-5-yl]phenyl]phenyl] methanesulfonate
SMILESCOc1cc(-c2ccc3c(ccn3S(=O)(=O)c3ccc(C)cc3)c2)c(OC)cc1-c1ccc(OS(C)(=O)=O)cc1
InChIInChI=1S/C30H27NO7S2/c1-20-5-12-25(13-6-20)40(34,35)31-16-15-23-17-22(9-14-28(23)31)27-19-29(36-2)26(18-30(27)37-3)21-7-10-24(11-8-21)38-39(4,32)33/h5-19H,1-4H3
InChIKeyNTONIVRUAQKNNR-UHFFFAOYSA-N
MW577.68 g/mol
LogP5.88
Rot. Bonds8

About [4-[2,5-dimethoxy-4-[1-(4-methylphenyl)sulfonylindol-5-yl]phenyl]phenyl] methanesulfonate

[4-[2,5-dimethoxy-4-[1-(4-methylphenyl)sulfonylindol-5-yl]phenyl]phenyl] methanesulfonate (PubChem CID 23539092) has the molecular formula C30H27NO7S2 and a molecular weight of 577.68 g/mol. Its IUPAC name is [4-[2,5-dimethoxy-4-[1-(4-methylphenyl)sulfonylindol-5-yl]phenyl]phenyl] methanesulfonate.

Molecular Properties

Compound Name[4-[2,5-dimethoxy-4-[1-(4-methylphenyl)sulfonylindol-5-yl]phenyl]phenyl] methanesulfonate
PubChem CID23539092
Molecular FormulaC30H27NO7S2
Molecular Weight577.68 g/mol
Exact Mass577.12
IUPAC Name[4-[2,5-dimethoxy-4-[1-(4-methylphenyl)sulfonylindol-5-yl]phenyl]phenyl] methanesulfonate
SMILESCOc1cc(-c2ccc3c(ccn3S(=O)(=O)c3ccc(C)cc3)c2)c(OC)cc1-c1ccc(OS(C)(=O)=O)cc1
InChIInChI=1S/C30H27NO7S2/c1-20-5-12-25(13-6-20)40(34,35)31-16-15-23-17-22(9-14-28(23)31)27-19-29(36-2)26(18-30(27)37-3)21-7-10-24(11-8-21)38-39(4,32)33/h5-19H,1-4H3
InChIKeyNTONIVRUAQKNNR-UHFFFAOYSA-N
XLogP5.88
TPSA100.90 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.68
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[2,5-dimethoxy-4-[1-(4-methylphenyl)sulfonylindol-5-yl]phenyl]phenyl] methanesulfonate?
The IUPAC name of [4-[2,5-dimethoxy-4-[1-(4-methylphenyl)sulfonylindol-5-yl]phenyl]phenyl] methanesulfonate (CID 23539092) is [4-[2,5-dimethoxy-4-[1-(4-methylphenyl)sulfonylindol-5-yl]phenyl]phenyl] methanesulfonate.
What is the SMILES notation for [4-[2,5-dimethoxy-4-[1-(4-methylphenyl)sulfonylindol-5-yl]phenyl]phenyl] methanesulfonate?
The canonical SMILES for [4-[2,5-dimethoxy-4-[1-(4-methylphenyl)sulfonylindol-5-yl]phenyl]phenyl] methanesulfonate is COc1cc(-c2ccc3c(ccn3S(=O)(=O)c3ccc(C)cc3)c2)c(OC)cc1-c1ccc(OS(C)(=O)=O)cc1.
What is the InChIKey of [4-[2,5-dimethoxy-4-[1-(4-methylphenyl)sulfonylindol-5-yl]phenyl]phenyl] methanesulfonate?
The InChIKey is NTONIVRUAQKNNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27NO7S2/c1-20-5-12-25(13-6-20)40(34,35)31-16-15-23-17-22(9-14-28(23)31)27-19-29(36-2)26(18-30(27)37-3)21-7-10-24(11-8-21)38-39(4,32)33/h5-19H,1-4H3.
What are the key properties of [4-[2,5-dimethoxy-4-[1-(4-methylphenyl)sulfonylindol-5-yl]phenyl]phenyl] methanesulfonate?
[4-[2,5-dimethoxy-4-[1-(4-methylphenyl)sulfonylindol-5-yl]phenyl]phenyl] methanesulfonate has a molecular weight of 577.68 g/mol, XLogP of 5.88, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2,5-dimethoxy-4-[1-(4-methylphenyl)sulfonylindol-5-yl]phenyl]phenyl] methanesulfonate is sourced from PubChem (CID 23539092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).