[3-[1-(benzenesulfonyl)indol-2-yl]phenyl]-(3,5-dimethoxyphenyl)methanol

C29H25NO5S — CID 56646386

IUPAC[3-[1-(benzenesulfonyl)indol-2-yl]phenyl]-(3,5-dimethoxyphenyl)methanol
SMILESCOc1cc(OC)cc(C(O)c2cccc(-c3cc4ccccc4n3S(=O)(=O)c3ccccc3)c2)c1
InChIInChI=1S/C29H25NO5S/c1-34-24-16-23(17-25(19-24)35-2)29(31)22-11-8-10-20(15-22)28-18-21-9-6-7-14-27(21)30(28)36(32,33)26-12-4-3-5-13-26/h3-19,29,31H,1-2H3
InChIKeyCOJLVDLKUOTCCW-UHFFFAOYSA-N
MW499.59 g/mol
LogP5.64
Rot. Bonds7

About [3-[1-(benzenesulfonyl)indol-2-yl]phenyl]-(3,5-dimethoxyphenyl)methanol

[3-[1-(benzenesulfonyl)indol-2-yl]phenyl]-(3,5-dimethoxyphenyl)methanol (PubChem CID 56646386) has the molecular formula C29H25NO5S and a molecular weight of 499.59 g/mol. Its IUPAC name is [3-[1-(benzenesulfonyl)indol-2-yl]phenyl]-(3,5-dimethoxyphenyl)methanol.

Molecular Properties

Compound Name[3-[1-(benzenesulfonyl)indol-2-yl]phenyl]-(3,5-dimethoxyphenyl)methanol
PubChem CID56646386
Molecular FormulaC29H25NO5S
Molecular Weight499.59 g/mol
Exact Mass499.15
IUPAC Name[3-[1-(benzenesulfonyl)indol-2-yl]phenyl]-(3,5-dimethoxyphenyl)methanol
SMILESCOc1cc(OC)cc(C(O)c2cccc(-c3cc4ccccc4n3S(=O)(=O)c3ccccc3)c2)c1
InChIInChI=1S/C29H25NO5S/c1-34-24-16-23(17-25(19-24)35-2)29(31)22-11-8-10-20(15-22)28-18-21-9-6-7-14-27(21)30(28)36(32,33)26-12-4-3-5-13-26/h3-19,29,31H,1-2H3
InChIKeyCOJLVDLKUOTCCW-UHFFFAOYSA-N
XLogP5.64
TPSA77.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.59
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-[1-(benzenesulfonyl)indol-2-yl]phenyl]-(3,5-dimethoxyphenyl)methanol?
The IUPAC name of [3-[1-(benzenesulfonyl)indol-2-yl]phenyl]-(3,5-dimethoxyphenyl)methanol (CID 56646386) is [3-[1-(benzenesulfonyl)indol-2-yl]phenyl]-(3,5-dimethoxyphenyl)methanol.
What is the SMILES notation for [3-[1-(benzenesulfonyl)indol-2-yl]phenyl]-(3,5-dimethoxyphenyl)methanol?
The canonical SMILES for [3-[1-(benzenesulfonyl)indol-2-yl]phenyl]-(3,5-dimethoxyphenyl)methanol is COc1cc(OC)cc(C(O)c2cccc(-c3cc4ccccc4n3S(=O)(=O)c3ccccc3)c2)c1.
What is the InChIKey of [3-[1-(benzenesulfonyl)indol-2-yl]phenyl]-(3,5-dimethoxyphenyl)methanol?
The InChIKey is COJLVDLKUOTCCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25NO5S/c1-34-24-16-23(17-25(19-24)35-2)29(31)22-11-8-10-20(15-22)28-18-21-9-6-7-14-27(21)30(28)36(32,33)26-12-4-3-5-13-26/h3-19,29,31H,1-2H3.
What are the key properties of [3-[1-(benzenesulfonyl)indol-2-yl]phenyl]-(3,5-dimethoxyphenyl)methanol?
[3-[1-(benzenesulfonyl)indol-2-yl]phenyl]-(3,5-dimethoxyphenyl)methanol has a molecular weight of 499.59 g/mol, XLogP of 5.64, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[1-(benzenesulfonyl)indol-2-yl]phenyl]-(3,5-dimethoxyphenyl)methanol is sourced from PubChem (CID 56646386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).