1-(benzenesulfonyl)-3-[4-(4-methyl-1,3-dioxetan-2-yl)phenyl]indole

C23H19NO4S — CID 70824146

IUPAC1-(benzenesulfonyl)-3-[4-(4-methyl-1,3-dioxetan-2-yl)phenyl]indole
SMILESCC1OC(c2ccc(-c3cn(S(=O)(=O)c4ccccc4)c4ccccc34)cc2)O1
InChIInChI=1S/C23H19NO4S/c1-16-27-23(28-16)18-13-11-17(12-14-18)21-15-24(22-10-6-5-9-20(21)22)29(25,26)19-7-3-2-4-8-19/h2-16,23H,1H3
InChIKeyDDRDTKOWBSGEOM-UHFFFAOYSA-N
MW405.48 g/mol
LogP4.94
Rot. Bonds4

About 1-(benzenesulfonyl)-3-[4-(4-methyl-1,3-dioxetan-2-yl)phenyl]indole

1-(benzenesulfonyl)-3-[4-(4-methyl-1,3-dioxetan-2-yl)phenyl]indole (PubChem CID 70824146) has the molecular formula C23H19NO4S and a molecular weight of 405.48 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-3-[4-(4-methyl-1,3-dioxetan-2-yl)phenyl]indole.

Molecular Properties

Compound Name1-(benzenesulfonyl)-3-[4-(4-methyl-1,3-dioxetan-2-yl)phenyl]indole
PubChem CID70824146
Molecular FormulaC23H19NO4S
Molecular Weight405.48 g/mol
Exact Mass405.10
IUPAC Name1-(benzenesulfonyl)-3-[4-(4-methyl-1,3-dioxetan-2-yl)phenyl]indole
SMILESCC1OC(c2ccc(-c3cn(S(=O)(=O)c4ccccc4)c4ccccc34)cc2)O1
InChIInChI=1S/C23H19NO4S/c1-16-27-23(28-16)18-13-11-17(12-14-18)21-15-24(22-10-6-5-9-20(21)22)29(25,26)19-7-3-2-4-8-19/h2-16,23H,1H3
InChIKeyDDRDTKOWBSGEOM-UHFFFAOYSA-N
XLogP4.94
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-3-[4-(4-methyl-1,3-dioxetan-2-yl)phenyl]indole?
The IUPAC name of 1-(benzenesulfonyl)-3-[4-(4-methyl-1,3-dioxetan-2-yl)phenyl]indole (CID 70824146) is 1-(benzenesulfonyl)-3-[4-(4-methyl-1,3-dioxetan-2-yl)phenyl]indole.
What is the SMILES notation for 1-(benzenesulfonyl)-3-[4-(4-methyl-1,3-dioxetan-2-yl)phenyl]indole?
The canonical SMILES for 1-(benzenesulfonyl)-3-[4-(4-methyl-1,3-dioxetan-2-yl)phenyl]indole is CC1OC(c2ccc(-c3cn(S(=O)(=O)c4ccccc4)c4ccccc34)cc2)O1.
What is the InChIKey of 1-(benzenesulfonyl)-3-[4-(4-methyl-1,3-dioxetan-2-yl)phenyl]indole?
The InChIKey is DDRDTKOWBSGEOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19NO4S/c1-16-27-23(28-16)18-13-11-17(12-14-18)21-15-24(22-10-6-5-9-20(21)22)29(25,26)19-7-3-2-4-8-19/h2-16,23H,1H3.
What are the key properties of 1-(benzenesulfonyl)-3-[4-(4-methyl-1,3-dioxetan-2-yl)phenyl]indole?
1-(benzenesulfonyl)-3-[4-(4-methyl-1,3-dioxetan-2-yl)phenyl]indole has a molecular weight of 405.48 g/mol, XLogP of 4.94, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-3-[4-(4-methyl-1,3-dioxetan-2-yl)phenyl]indole is sourced from PubChem (CID 70824146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).