3-[(2-ethoxyphenyl)-(4-methylphenyl)sulfonylmethyl]-1H-indole

C24H23NO3S — CID 162689482

IUPAC3-[(2-ethoxyphenyl)-(4-methylphenyl)sulfonylmethyl]-1H-indole
SMILESCCOc1ccccc1C(c1c[nH]c2ccccc12)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C24H23NO3S/c1-3-28-23-11-7-5-9-20(23)24(21-16-25-22-10-6-4-8-19(21)22)29(26,27)18-14-12-17(2)13-15-18/h4-16,24-25H,3H2,1-2H3
InChIKeyIUBJFTBNIKINQH-UHFFFAOYSA-N
MW405.52 g/mol
LogP5.44
Rot. Bonds6

About 3-[(2-ethoxyphenyl)-(4-methylphenyl)sulfonylmethyl]-1H-indole

3-[(2-ethoxyphenyl)-(4-methylphenyl)sulfonylmethyl]-1H-indole (PubChem CID 162689482) has the molecular formula C24H23NO3S and a molecular weight of 405.52 g/mol. Its IUPAC name is 3-[(2-ethoxyphenyl)-(4-methylphenyl)sulfonylmethyl]-1H-indole.

Molecular Properties

Compound Name3-[(2-ethoxyphenyl)-(4-methylphenyl)sulfonylmethyl]-1H-indole
PubChem CID162689482
Molecular FormulaC24H23NO3S
Molecular Weight405.52 g/mol
Exact Mass405.14
IUPAC Name3-[(2-ethoxyphenyl)-(4-methylphenyl)sulfonylmethyl]-1H-indole
SMILESCCOc1ccccc1C(c1c[nH]c2ccccc12)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C24H23NO3S/c1-3-28-23-11-7-5-9-20(23)24(21-16-25-22-10-6-4-8-19(21)22)29(26,27)18-14-12-17(2)13-15-18/h4-16,24-25H,3H2,1-2H3
InChIKeyIUBJFTBNIKINQH-UHFFFAOYSA-N
XLogP5.44
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.52
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(2-methoxyphenyl)-(4-methylphenyl)sulfonylmethyl]-1H-indole
CID 162689484
N-ethyl-N-[2-(1H-indol-3-yl)propyl]-4-methylbenzenesulfonamide
CID 11428257
N-[(2R)-2-(1H-indol-3-yl)propyl]-4-methylbenzenesulfonamide
CID 101158082
N-[2-(1H-indol-3-yl)-2-phenylethyl]-4-methylbenzenesulfonamide
CID 42994892
3-[(2-methoxyphenyl)-methylsulfonylmethyl]-5-methyl-1H-indole
CID 162689483
1H-indol-3-yl 4-methylbenzenesulfonate
CID 15090504
3-[benzenesulfonyl-(3-methoxyphenyl)methyl]-1H-indole
CID 134850362
N-[2-(1H-indol-3-yl)-2-(4-methylphenyl)ethyl]methanesulfonamide
CID 110293010
2-(2,3-dimethylphenoxy)-N-ethyl-N-[1H-indol-3-yl-(4-methylphenyl)methyl]acetamide
CID 43843372
3-[(2,4-difluorophenyl)-(4-methylphenyl)sulfonylmethyl]-1H-pyrrolo[2,3-b]pyridine
CID 162689471
N-ethyl-N-[(S)-1H-indol-3-yl-(4-methylphenyl)methyl]-3,4,5-trimethoxybenzamide
CID 35342946
N-ethyl-N-[(S)-1H-indol-3-yl-(4-methylphenyl)methyl]-2-phenoxyacetamide
CID 35343469

Frequently Asked Questions

What is the IUPAC name of 3-[(2-ethoxyphenyl)-(4-methylphenyl)sulfonylmethyl]-1H-indole?
The IUPAC name of 3-[(2-ethoxyphenyl)-(4-methylphenyl)sulfonylmethyl]-1H-indole (CID 162689482) is 3-[(2-ethoxyphenyl)-(4-methylphenyl)sulfonylmethyl]-1H-indole.
What is the SMILES notation for 3-[(2-ethoxyphenyl)-(4-methylphenyl)sulfonylmethyl]-1H-indole?
The canonical SMILES for 3-[(2-ethoxyphenyl)-(4-methylphenyl)sulfonylmethyl]-1H-indole is CCOc1ccccc1C(c1c[nH]c2ccccc12)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 3-[(2-ethoxyphenyl)-(4-methylphenyl)sulfonylmethyl]-1H-indole?
The InChIKey is IUBJFTBNIKINQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23NO3S/c1-3-28-23-11-7-5-9-20(23)24(21-16-25-22-10-6-4-8-19(21)22)29(26,27)18-14-12-17(2)13-15-18/h4-16,24-25H,3H2,1-2H3.
What are the key properties of 3-[(2-ethoxyphenyl)-(4-methylphenyl)sulfonylmethyl]-1H-indole?
3-[(2-ethoxyphenyl)-(4-methylphenyl)sulfonylmethyl]-1H-indole has a molecular weight of 405.52 g/mol, XLogP of 5.44, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-ethoxyphenyl)-(4-methylphenyl)sulfonylmethyl]-1H-indole is sourced from PubChem (CID 162689482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).