3-[(2-methoxyphenyl)-methylsulfonylmethyl]-5-methyl-1H-indole

C18H19NO3S — CID 162689483

IUPAC3-[(2-methoxyphenyl)-methylsulfonylmethyl]-5-methyl-1H-indole
SMILESCOc1ccccc1C(c1c[nH]c2ccc(C)cc12)S(C)(=O)=O
InChIInChI=1S/C18H19NO3S/c1-12-8-9-16-14(10-12)15(11-19-16)18(23(3,20)21)13-6-4-5-7-17(13)22-2/h4-11,18-19H,1-3H3
InChIKeyZBJLXISMNKXRMU-UHFFFAOYSA-N
MW329.42 g/mol
LogP3.62
Rot. Bonds4

About 3-[(2-methoxyphenyl)-methylsulfonylmethyl]-5-methyl-1H-indole

3-[(2-methoxyphenyl)-methylsulfonylmethyl]-5-methyl-1H-indole (PubChem CID 162689483) has the molecular formula C18H19NO3S and a molecular weight of 329.42 g/mol. Its IUPAC name is 3-[(2-methoxyphenyl)-methylsulfonylmethyl]-5-methyl-1H-indole.

Molecular Properties

Compound Name3-[(2-methoxyphenyl)-methylsulfonylmethyl]-5-methyl-1H-indole
PubChem CID162689483
Molecular FormulaC18H19NO3S
Molecular Weight329.42 g/mol
Exact Mass329.11
IUPAC Name3-[(2-methoxyphenyl)-methylsulfonylmethyl]-5-methyl-1H-indole
SMILESCOc1ccccc1C(c1c[nH]c2ccc(C)cc12)S(C)(=O)=O
InChIInChI=1S/C18H19NO3S/c1-12-8-9-16-14(10-12)15(11-19-16)18(23(3,20)21)13-6-4-5-7-17(13)22-2/h4-11,18-19H,1-3H3
InChIKeyZBJLXISMNKXRMU-UHFFFAOYSA-N
XLogP3.62
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.42
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(2-methoxyphenyl)-(4-methylphenyl)sulfonylmethyl]-1H-indole
CID 162689484
3-[(2-ethoxyphenyl)-(4-methylphenyl)sulfonylmethyl]-1H-indole
CID 162689482
(1R)-2-[4-(2-methoxyphenyl)piperazin-1-yl]-1-(5-methyl-1H-indol-3-yl)ethanol
CID 51586351
3-[1H-indol-3-yl(phenyl)methyl]-5-methyl-1H-indole
CID 25098654
(5-methoxy-1H-indol-3-yl)-(4-methylphenyl)sulfonylmethanol
CID 66853258
N-[2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-2-methoxy-5-methylbenzamide
CID 55395701
ethyl 2-amino-2-(5-methyl-1H-indol-3-yl)acetate;hydrochloride
CID 78166336
3-methoxy-6-methyl-1H-indole
CID 58841092
5-methoxy-3-[1-(4-methylphenyl)sulfonylpropyl]-1H-indole
CID 102576520
N-[2-(1H-indol-3-yl)-2-(4-methylphenyl)ethyl]methanesulfonamide
CID 110293010
[(2S)-2-(1H-indol-3-yl)-2-(2-methoxyphenyl)ethyl]azanium
CID 7061229
CID 170793017
CID 170793017

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methoxyphenyl)-methylsulfonylmethyl]-5-methyl-1H-indole?
The IUPAC name of 3-[(2-methoxyphenyl)-methylsulfonylmethyl]-5-methyl-1H-indole (CID 162689483) is 3-[(2-methoxyphenyl)-methylsulfonylmethyl]-5-methyl-1H-indole.
What is the SMILES notation for 3-[(2-methoxyphenyl)-methylsulfonylmethyl]-5-methyl-1H-indole?
The canonical SMILES for 3-[(2-methoxyphenyl)-methylsulfonylmethyl]-5-methyl-1H-indole is COc1ccccc1C(c1c[nH]c2ccc(C)cc12)S(C)(=O)=O.
What is the InChIKey of 3-[(2-methoxyphenyl)-methylsulfonylmethyl]-5-methyl-1H-indole?
The InChIKey is ZBJLXISMNKXRMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO3S/c1-12-8-9-16-14(10-12)15(11-19-16)18(23(3,20)21)13-6-4-5-7-17(13)22-2/h4-11,18-19H,1-3H3.
What are the key properties of 3-[(2-methoxyphenyl)-methylsulfonylmethyl]-5-methyl-1H-indole?
3-[(2-methoxyphenyl)-methylsulfonylmethyl]-5-methyl-1H-indole has a molecular weight of 329.42 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methoxyphenyl)-methylsulfonylmethyl]-5-methyl-1H-indole is sourced from PubChem (CID 162689483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).