1-(1H-indol-3-yl)-2-(3-methylsulfonylanilino)-2-phenylethanone

C23H20N2O3S — CID 86728635

IUPAC1-(1H-indol-3-yl)-2-(3-methylsulfonylanilino)-2-phenylethanone
SMILESCS(=O)(=O)c1cccc(NC(C(=O)c2c[nH]c3ccccc23)c2ccccc2)c1
InChIInChI=1S/C23H20N2O3S/c1-29(27,28)18-11-7-10-17(14-18)25-22(16-8-3-2-4-9-16)23(26)20-15-24-21-13-6-5-12-19(20)21/h2-15,22,24-25H,1H3
InChIKeyUICQQCSGNXGAAN-UHFFFAOYSA-N
MW404.49 g/mol
LogP4.61
Rot. Bonds6

About 1-(1H-indol-3-yl)-2-(3-methylsulfonylanilino)-2-phenylethanone

1-(1H-indol-3-yl)-2-(3-methylsulfonylanilino)-2-phenylethanone (PubChem CID 86728635) has the molecular formula C23H20N2O3S and a molecular weight of 404.49 g/mol. Its IUPAC name is 1-(1H-indol-3-yl)-2-(3-methylsulfonylanilino)-2-phenylethanone.

Molecular Properties

Compound Name1-(1H-indol-3-yl)-2-(3-methylsulfonylanilino)-2-phenylethanone
PubChem CID86728635
Molecular FormulaC23H20N2O3S
Molecular Weight404.49 g/mol
Exact Mass404.12
IUPAC Name1-(1H-indol-3-yl)-2-(3-methylsulfonylanilino)-2-phenylethanone
SMILESCS(=O)(=O)c1cccc(NC(C(=O)c2c[nH]c3ccccc23)c2ccccc2)c1
InChIInChI=1S/C23H20N2O3S/c1-29(27,28)18-11-7-10-17(14-18)25-22(16-8-3-2-4-9-16)23(26)20-15-24-21-13-6-5-12-19(20)21/h2-15,22,24-25H,1H3
InChIKeyUICQQCSGNXGAAN-UHFFFAOYSA-N
XLogP4.61
TPSA79.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-hydroxyanilino)-1-(1H-indol-3-yl)-2-phenylethanone
CID 86729082
(2S)-2-[3-(hydroxymethyl)anilino]-1-(1H-indol-3-yl)-2-phenylethanone
CID 41146002
1-(1H-indol-3-yl)-2-(3-methoxyanilino)-2-pyridin-3-ylethanone
CID 71542830
(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-1-(1H-indol-3-yl)-2-phenylethanone
CID 39912469
1-(6-isocyano-1H-indol-3-yl)-2-(3-methoxyanilino)-2-phenylethanone
CID 123459596
1-(7-fluoro-1H-indol-3-yl)-2-(3-methoxyanilino)-2-phenylethanone
CID 86728829
3-fluoro-N-[2-(1H-indol-3-yl)-1-phenylprop-2-enyl]aniline
CID 139374318
1-(1H-indol-3-yl)-2-[(4-methoxy-6-methylpyrimidin-2-yl)amino]-2-phenylethanone
CID 86728658
2-(furan-2-yl)-1-(1H-indol-3-yl)-2-(3-methoxyanilino)ethanone
CID 86728606
1-(1H-indol-3-yl)-2-(3-methoxyanilino)-2-pyrazolo[1,5-a]pyridin-7-ylethanone
CID 86728634
1-(1H-indol-3-yl)-2-[3-methoxy-5-[2-[(2-methylpropan-2-yl)oxy]ethoxy]anilino]-2-phenylethanone
CID 86728918
(2R)-1-(1H-indol-3-yl)-2-(2-methoxyethylamino)-2-phenylethanone
CID 9356665

Frequently Asked Questions

What is the IUPAC name of 1-(1H-indol-3-yl)-2-(3-methylsulfonylanilino)-2-phenylethanone?
The IUPAC name of 1-(1H-indol-3-yl)-2-(3-methylsulfonylanilino)-2-phenylethanone (CID 86728635) is 1-(1H-indol-3-yl)-2-(3-methylsulfonylanilino)-2-phenylethanone.
What is the SMILES notation for 1-(1H-indol-3-yl)-2-(3-methylsulfonylanilino)-2-phenylethanone?
The canonical SMILES for 1-(1H-indol-3-yl)-2-(3-methylsulfonylanilino)-2-phenylethanone is CS(=O)(=O)c1cccc(NC(C(=O)c2c[nH]c3ccccc23)c2ccccc2)c1.
What is the InChIKey of 1-(1H-indol-3-yl)-2-(3-methylsulfonylanilino)-2-phenylethanone?
The InChIKey is UICQQCSGNXGAAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O3S/c1-29(27,28)18-11-7-10-17(14-18)25-22(16-8-3-2-4-9-16)23(26)20-15-24-21-13-6-5-12-19(20)21/h2-15,22,24-25H,1H3.
What are the key properties of 1-(1H-indol-3-yl)-2-(3-methylsulfonylanilino)-2-phenylethanone?
1-(1H-indol-3-yl)-2-(3-methylsulfonylanilino)-2-phenylethanone has a molecular weight of 404.49 g/mol, XLogP of 4.61, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-indol-3-yl)-2-(3-methylsulfonylanilino)-2-phenylethanone is sourced from PubChem (CID 86728635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).