[2-[1-(benzenesulfonyl)pyrrol-3-yl]-1H-indol-3-yl]-(3,4,5-trimethoxyphenyl)methanol

C28H26N2O6S — CID 71546667

IUPAC[2-[1-(benzenesulfonyl)pyrrol-3-yl]-1H-indol-3-yl]-(3,4,5-trimethoxyphenyl)methanol
SMILESCOc1cc(C(O)c2c(-c3ccn(S(=O)(=O)c4ccccc4)c3)[nH]c3ccccc23)cc(OC)c1OC
InChIInChI=1S/C28H26N2O6S/c1-34-23-15-19(16-24(35-2)28(23)36-3)27(31)25-21-11-7-8-12-22(21)29-26(25)18-13-14-30(17-18)37(32,33)20-9-5-4-6-10-20/h4-17,27,29,31H,1-3H3
InChIKeyVGWNFUURVFEVQG-UHFFFAOYSA-N
MW518.59 g/mol
LogP4.98
Rot. Bonds8

About [2-[1-(benzenesulfonyl)pyrrol-3-yl]-1H-indol-3-yl]-(3,4,5-trimethoxyphenyl)methanol

[2-[1-(benzenesulfonyl)pyrrol-3-yl]-1H-indol-3-yl]-(3,4,5-trimethoxyphenyl)methanol (PubChem CID 71546667) has the molecular formula C28H26N2O6S and a molecular weight of 518.59 g/mol. Its IUPAC name is [2-[1-(benzenesulfonyl)pyrrol-3-yl]-1H-indol-3-yl]-(3,4,5-trimethoxyphenyl)methanol.

Molecular Properties

Compound Name[2-[1-(benzenesulfonyl)pyrrol-3-yl]-1H-indol-3-yl]-(3,4,5-trimethoxyphenyl)methanol
PubChem CID71546667
Molecular FormulaC28H26N2O6S
Molecular Weight518.59 g/mol
Exact Mass518.15
IUPAC Name[2-[1-(benzenesulfonyl)pyrrol-3-yl]-1H-indol-3-yl]-(3,4,5-trimethoxyphenyl)methanol
SMILESCOc1cc(C(O)c2c(-c3ccn(S(=O)(=O)c4ccccc4)c3)[nH]c3ccccc23)cc(OC)c1OC
InChIInChI=1S/C28H26N2O6S/c1-34-23-15-19(16-24(35-2)28(23)36-3)27(31)25-21-11-7-8-12-22(21)29-26(25)18-13-14-30(17-18)37(32,33)20-9-5-4-6-10-20/h4-17,27,29,31H,1-3H3
InChIKeyVGWNFUURVFEVQG-UHFFFAOYSA-N
XLogP4.98
TPSA102.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.59
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-[1-(benzenesulfonyl)pyrrol-3-yl]-1H-indol-3-yl]-(3,4,5-trimethoxyphenyl)methanol?
The IUPAC name of [2-[1-(benzenesulfonyl)pyrrol-3-yl]-1H-indol-3-yl]-(3,4,5-trimethoxyphenyl)methanol (CID 71546667) is [2-[1-(benzenesulfonyl)pyrrol-3-yl]-1H-indol-3-yl]-(3,4,5-trimethoxyphenyl)methanol.
What is the SMILES notation for [2-[1-(benzenesulfonyl)pyrrol-3-yl]-1H-indol-3-yl]-(3,4,5-trimethoxyphenyl)methanol?
The canonical SMILES for [2-[1-(benzenesulfonyl)pyrrol-3-yl]-1H-indol-3-yl]-(3,4,5-trimethoxyphenyl)methanol is COc1cc(C(O)c2c(-c3ccn(S(=O)(=O)c4ccccc4)c3)[nH]c3ccccc23)cc(OC)c1OC.
What is the InChIKey of [2-[1-(benzenesulfonyl)pyrrol-3-yl]-1H-indol-3-yl]-(3,4,5-trimethoxyphenyl)methanol?
The InChIKey is VGWNFUURVFEVQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N2O6S/c1-34-23-15-19(16-24(35-2)28(23)36-3)27(31)25-21-11-7-8-12-22(21)29-26(25)18-13-14-30(17-18)37(32,33)20-9-5-4-6-10-20/h4-17,27,29,31H,1-3H3.
What are the key properties of [2-[1-(benzenesulfonyl)pyrrol-3-yl]-1H-indol-3-yl]-(3,4,5-trimethoxyphenyl)methanol?
[2-[1-(benzenesulfonyl)pyrrol-3-yl]-1H-indol-3-yl]-(3,4,5-trimethoxyphenyl)methanol has a molecular weight of 518.59 g/mol, XLogP of 4.98, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(benzenesulfonyl)pyrrol-3-yl]-1H-indol-3-yl]-(3,4,5-trimethoxyphenyl)methanol is sourced from PubChem (CID 71546667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).