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

C23H21NO3S — CID 162689484

IUPAC3-[(2-methoxyphenyl)-(4-methylphenyl)sulfonylmethyl]-1H-indole
SMILESCOc1ccccc1C(c1c[nH]c2ccccc12)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C23H21NO3S/c1-16-11-13-17(14-12-16)28(25,26)23(19-8-4-6-10-22(19)27-2)20-15-24-21-9-5-3-7-18(20)21/h3-15,23-24H,1-2H3
InChIKeyPPWOCCDRGNRUGR-UHFFFAOYSA-N
MW391.49 g/mol
LogP5.05
Rot. Bonds5

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

3-[(2-methoxyphenyl)-(4-methylphenyl)sulfonylmethyl]-1H-indole (PubChem CID 162689484) has the molecular formula C23H21NO3S and a molecular weight of 391.49 g/mol. Its IUPAC name is 3-[(2-methoxyphenyl)-(4-methylphenyl)sulfonylmethyl]-1H-indole.

Molecular Properties

Compound Name3-[(2-methoxyphenyl)-(4-methylphenyl)sulfonylmethyl]-1H-indole
PubChem CID162689484
Molecular FormulaC23H21NO3S
Molecular Weight391.49 g/mol
Exact Mass391.12
IUPAC Name3-[(2-methoxyphenyl)-(4-methylphenyl)sulfonylmethyl]-1H-indole
SMILESCOc1ccccc1C(c1c[nH]c2ccccc12)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C23H21NO3S/c1-16-11-13-17(14-12-16)28(25,26)23(19-8-4-6-10-22(19)27-2)20-15-24-21-9-5-3-7-18(20)21/h3-15,23-24H,1-2H3
InChIKeyPPWOCCDRGNRUGR-UHFFFAOYSA-N
XLogP5.05
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.49
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(2-ethoxyphenyl)-(4-methylphenyl)sulfonylmethyl]-1H-indole
CID 162689482
3-[(2-methoxyphenyl)-methylsulfonylmethyl]-5-methyl-1H-indole
CID 162689483
3-[benzenesulfonyl-(3-methoxyphenyl)methyl]-1H-indole
CID 134850362
[(2S)-2-(1H-indol-3-yl)-2-(2-methoxyphenyl)ethyl]azanium
CID 7061229
1H-indol-3-yl 4-methylbenzenesulfonate
CID 15090504
1-[(R)-isocyano-(4-methylphenyl)sulfonylmethyl]-2-methoxybenzene
CID 97291162
N-[(2R)-2-(1H-indol-3-yl)propyl]-4-methylbenzenesulfonamide
CID 101158082
N-[2-(1H-indol-3-yl)-2-phenylethyl]-4-methylbenzenesulfonamide
CID 42994892
N-[(2S)-2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]benzenesulfonamide
CID 41090894
N-ethyl-N-[2-(1H-indol-3-yl)propyl]-4-methylbenzenesulfonamide
CID 11428257
(5-methoxy-1H-indol-3-yl)-(4-methylphenyl)sulfonylmethanol
CID 66853258
N-[2-(1H-indol-3-yl)-2-phenylethyl]-3,4-dimethoxybenzenesulfonamide
CID 43001237

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methoxyphenyl)-(4-methylphenyl)sulfonylmethyl]-1H-indole?
The IUPAC name of 3-[(2-methoxyphenyl)-(4-methylphenyl)sulfonylmethyl]-1H-indole (CID 162689484) is 3-[(2-methoxyphenyl)-(4-methylphenyl)sulfonylmethyl]-1H-indole.
What is the SMILES notation for 3-[(2-methoxyphenyl)-(4-methylphenyl)sulfonylmethyl]-1H-indole?
The canonical SMILES for 3-[(2-methoxyphenyl)-(4-methylphenyl)sulfonylmethyl]-1H-indole is COc1ccccc1C(c1c[nH]c2ccccc12)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 3-[(2-methoxyphenyl)-(4-methylphenyl)sulfonylmethyl]-1H-indole?
The InChIKey is PPWOCCDRGNRUGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO3S/c1-16-11-13-17(14-12-16)28(25,26)23(19-8-4-6-10-22(19)27-2)20-15-24-21-9-5-3-7-18(20)21/h3-15,23-24H,1-2H3.
What are the key properties of 3-[(2-methoxyphenyl)-(4-methylphenyl)sulfonylmethyl]-1H-indole?
3-[(2-methoxyphenyl)-(4-methylphenyl)sulfonylmethyl]-1H-indole has a molecular weight of 391.49 g/mol, XLogP of 5.05, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methoxyphenyl)-(4-methylphenyl)sulfonylmethyl]-1H-indole is sourced from PubChem (CID 162689484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).