[1-[1-(benzenesulfinyl)butyl]-2-methylindol-3-yl]-phenylmethanone

C26H25NO2S — CID 70526149

IUPAC[1-[1-(benzenesulfinyl)butyl]-2-methylindol-3-yl]-phenylmethanone
SMILESCCCC(n1c(C)c(C(=O)c2ccccc2)c2ccccc21)S(=O)c1ccccc1
InChIInChI=1S/C26H25NO2S/c1-3-12-24(30(29)21-15-8-5-9-16-21)27-19(2)25(22-17-10-11-18-23(22)27)26(28)20-13-6-4-7-14-20/h4-11,13-18,24H,3,12H2,1-2H3
InChIKeyJPKKTZPAWAGQOR-UHFFFAOYSA-N
MW415.56 g/mol
LogP6.29
Rot. Bonds7

About [1-[1-(benzenesulfinyl)butyl]-2-methylindol-3-yl]-phenylmethanone

[1-[1-(benzenesulfinyl)butyl]-2-methylindol-3-yl]-phenylmethanone (PubChem CID 70526149) has the molecular formula C26H25NO2S and a molecular weight of 415.56 g/mol. Its IUPAC name is [1-[1-(benzenesulfinyl)butyl]-2-methylindol-3-yl]-phenylmethanone.

Molecular Properties

Compound Name[1-[1-(benzenesulfinyl)butyl]-2-methylindol-3-yl]-phenylmethanone
PubChem CID70526149
Molecular FormulaC26H25NO2S
Molecular Weight415.56 g/mol
Exact Mass415.16
IUPAC Name[1-[1-(benzenesulfinyl)butyl]-2-methylindol-3-yl]-phenylmethanone
SMILESCCCC(n1c(C)c(C(=O)c2ccccc2)c2ccccc21)S(=O)c1ccccc1
InChIInChI=1S/C26H25NO2S/c1-3-12-24(30(29)21-15-8-5-9-16-21)27-19(2)25(22-17-10-11-18-23(22)27)26(28)20-13-6-4-7-14-20/h4-11,13-18,24H,3,12H2,1-2H3
InChIKeyJPKKTZPAWAGQOR-UHFFFAOYSA-N
XLogP6.29
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.56
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[1-(1-ethoxybutyl)-2-methylindol-3-yl]-phenylmethanone
CID 70526186
[1-(1-ethylsulfanylbutyl)-2-methylindol-3-yl]-phenylmethanone
CID 70526821
[1-(4-ethylsulfinylbutan-2-yl)-2-methylindol-3-yl]-phenylmethanone
CID 70526697
[1-(1-hydroxyhexan-2-yl)-2-methylindol-3-yl]-phenylmethanone
CID 12852034
[1-(1-ethoxypentyl)-2-methylindol-3-yl]-phenylmethanone
CID 70526808
[1-(1-ethylsulfonylbutan-2-yl)-2-methylindol-3-yl]-phenylmethanone
CID 70526326
[1-(1-ethoxyhexan-2-yl)-2-methylindol-3-yl]-phenylmethanone
CID 70526826
3-(3-benzoyl-2-methylindol-1-yl)butanal
CID 88732770
[2-methyl-1-(4-phenylsulfanylbutan-2-yl)indol-3-yl]-phenylmethanone
CID 70525880
[1-(7-methoxyheptan-2-yl)-2-methylindol-3-yl]-phenylmethanone
CID 70526497
(2-methyl-1-undecylindol-3-yl)-phenylmethanone
CID 70525759
[2-methyl-1-(1-pyridin-2-ylsulfonylpropyl)indol-3-yl]-phenylmethanone
CID 70574762

Frequently Asked Questions

What is the IUPAC name of [1-[1-(benzenesulfinyl)butyl]-2-methylindol-3-yl]-phenylmethanone?
The IUPAC name of [1-[1-(benzenesulfinyl)butyl]-2-methylindol-3-yl]-phenylmethanone (CID 70526149) is [1-[1-(benzenesulfinyl)butyl]-2-methylindol-3-yl]-phenylmethanone.
What is the SMILES notation for [1-[1-(benzenesulfinyl)butyl]-2-methylindol-3-yl]-phenylmethanone?
The canonical SMILES for [1-[1-(benzenesulfinyl)butyl]-2-methylindol-3-yl]-phenylmethanone is CCCC(n1c(C)c(C(=O)c2ccccc2)c2ccccc21)S(=O)c1ccccc1.
What is the InChIKey of [1-[1-(benzenesulfinyl)butyl]-2-methylindol-3-yl]-phenylmethanone?
The InChIKey is JPKKTZPAWAGQOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25NO2S/c1-3-12-24(30(29)21-15-8-5-9-16-21)27-19(2)25(22-17-10-11-18-23(22)27)26(28)20-13-6-4-7-14-20/h4-11,13-18,24H,3,12H2,1-2H3.
What are the key properties of [1-[1-(benzenesulfinyl)butyl]-2-methylindol-3-yl]-phenylmethanone?
[1-[1-(benzenesulfinyl)butyl]-2-methylindol-3-yl]-phenylmethanone has a molecular weight of 415.56 g/mol, XLogP of 6.29, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[1-(benzenesulfinyl)butyl]-2-methylindol-3-yl]-phenylmethanone is sourced from PubChem (CID 70526149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).