1-(benzenesulfonyl)-3-benzylindole

C21H17NO2S — CID 86142945

IUPAC1-(benzenesulfonyl)-3-benzylindole
SMILESO=S(=O)(c1ccccc1)n1cc(Cc2ccccc2)c2ccccc21
InChIInChI=1S/C21H17NO2S/c23-25(24,19-11-5-2-6-12-19)22-16-18(15-17-9-3-1-4-10-17)20-13-7-8-14-21(20)22/h1-14,16H,15H2
InChIKeyBBSDHQGLKQDMGT-UHFFFAOYSA-N
MW347.44 g/mol
LogP4.47
Rot. Bonds4

About 1-(benzenesulfonyl)-3-benzylindole

1-(benzenesulfonyl)-3-benzylindole (PubChem CID 86142945) has the molecular formula C21H17NO2S and a molecular weight of 347.44 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-3-benzylindole.

Molecular Properties

Compound Name1-(benzenesulfonyl)-3-benzylindole
PubChem CID86142945
Molecular FormulaC21H17NO2S
Molecular Weight347.44 g/mol
Exact Mass347.10
IUPAC Name1-(benzenesulfonyl)-3-benzylindole
SMILESO=S(=O)(c1ccccc1)n1cc(Cc2ccccc2)c2ccccc21
InChIInChI=1S/C21H17NO2S/c23-25(24,19-11-5-2-6-12-19)22-16-18(15-17-9-3-1-4-10-17)20-13-7-8-14-21(20)22/h1-14,16H,15H2
InChIKeyBBSDHQGLKQDMGT-UHFFFAOYSA-N
XLogP4.47
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[1-(benzenesulfonyl)indol-3-yl]methyl]-N-methyl-1-phenylmethanamine
CID 71694981
7-(3-benzylindol-1-yl)sulfonyl-1,2,3,4-tetrahydroisoquinoline
CID 10179254
3-(benzenesulfinylmethyl)-1-(benzenesulfonyl)indole
CID 86057448
1-(benzenesulfonyl)indol-3-amine
CID 142808384
5-[1-(benzenesulfonyl)indol-3-yl]-2-benzyl-1,3-oxazole
CID 101460041
1-(benzenesulfonyl)-3-[(4-methylpiperazin-1-yl)methyl]indole
CID 10317027
2-amino-3-[1-(benzenesulfonyl)indol-3-yl]propan-1-ol;hydrochloride
CID 170893359
4-[1-(benzenesulfonyl)indol-3-yl]-2-methylbut-2-enal
CID 90046192
[1-(benzenesulfonyl)indol-3-yl]-trimethylsilane
CID 12908469
[1-(benzenesulfonyl)-5-bromoindol-3-yl]methanol
CID 66852224
1-(benzenesulfonyl)indole-3-carboxylate
CID 6932015
1-(benzenesulfonyl)-4-(chloromethyl)indole
CID 118141510

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-3-benzylindole?
The IUPAC name of 1-(benzenesulfonyl)-3-benzylindole (CID 86142945) is 1-(benzenesulfonyl)-3-benzylindole.
What is the SMILES notation for 1-(benzenesulfonyl)-3-benzylindole?
The canonical SMILES for 1-(benzenesulfonyl)-3-benzylindole is O=S(=O)(c1ccccc1)n1cc(Cc2ccccc2)c2ccccc21.
What is the InChIKey of 1-(benzenesulfonyl)-3-benzylindole?
The InChIKey is BBSDHQGLKQDMGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NO2S/c23-25(24,19-11-5-2-6-12-19)22-16-18(15-17-9-3-1-4-10-17)20-13-7-8-14-21(20)22/h1-14,16H,15H2.
What are the key properties of 1-(benzenesulfonyl)-3-benzylindole?
1-(benzenesulfonyl)-3-benzylindole has a molecular weight of 347.44 g/mol, XLogP of 4.47, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-3-benzylindole is sourced from PubChem (CID 86142945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).