[2-methyl-1-(4-phenylsulfanylbutan-2-yl)indol-3-yl]-phenylmethanone

C26H25NOS — CID 70525880

IUPAC[2-methyl-1-(4-phenylsulfanylbutan-2-yl)indol-3-yl]-phenylmethanone
SMILESCc1c(C(=O)c2ccccc2)c2ccccc2n1C(C)CCSc1ccccc1
InChIInChI=1S/C26H25NOS/c1-19(17-18-29-22-13-7-4-8-14-22)27-20(2)25(23-15-9-10-16-24(23)27)26(28)21-11-5-3-6-12-21/h3-16,19H,17-18H2,1-2H3
InChIKeyUASWGMVKNGKLBK-UHFFFAOYSA-N
MW399.56 g/mol
LogP6.92
Rot. Bonds7

About [2-methyl-1-(4-phenylsulfanylbutan-2-yl)indol-3-yl]-phenylmethanone

[2-methyl-1-(4-phenylsulfanylbutan-2-yl)indol-3-yl]-phenylmethanone (PubChem CID 70525880) has the molecular formula C26H25NOS and a molecular weight of 399.56 g/mol. Its IUPAC name is [2-methyl-1-(4-phenylsulfanylbutan-2-yl)indol-3-yl]-phenylmethanone.

Molecular Properties

Compound Name[2-methyl-1-(4-phenylsulfanylbutan-2-yl)indol-3-yl]-phenylmethanone
PubChem CID70525880
Molecular FormulaC26H25NOS
Molecular Weight399.56 g/mol
Exact Mass399.17
IUPAC Name[2-methyl-1-(4-phenylsulfanylbutan-2-yl)indol-3-yl]-phenylmethanone
SMILESCc1c(C(=O)c2ccccc2)c2ccccc2n1C(C)CCSc1ccccc1
InChIInChI=1S/C26H25NOS/c1-19(17-18-29-22-13-7-4-8-14-22)27-20(2)25(23-15-9-10-16-24(23)27)26(28)21-11-5-3-6-12-21/h3-16,19H,17-18H2,1-2H3
InChIKeyUASWGMVKNGKLBK-UHFFFAOYSA-N
XLogP6.92
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.56
LogP ≤ 56.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[1-(7-methoxyheptan-2-yl)-2-methylindol-3-yl]-phenylmethanone
CID 70526497
3-(3-benzoyl-2-methylindol-1-yl)butanal
CID 88732770
[1-(4-ethylsulfinylbutan-2-yl)-2-methylindol-3-yl]-phenylmethanone
CID 70526697
[1-(1-ethoxybutyl)-2-methylindol-3-yl]-phenylmethanone
CID 70526186
[1-(1-hydroxyhexan-2-yl)-2-methylindol-3-yl]-phenylmethanone
CID 12852034
[1-(1-ethylsulfanylbutyl)-2-methylindol-3-yl]-phenylmethanone
CID 70526821
[1-(1-ethylsulfonylbutan-2-yl)-2-methylindol-3-yl]-phenylmethanone
CID 70526326
[1-(1-ethoxypentyl)-2-methylindol-3-yl]-phenylmethanone
CID 70526808
[5-chloro-2-methyl-1-(1-methylsulfanylpropan-2-yl)indol-3-yl]-phenylmethanone
CID 70528138
[1-(1-ethoxyhexan-2-yl)-2-methylindol-3-yl]-phenylmethanone
CID 70526826
[1-(1-methoxypropan-2-yl)-2-propan-2-ylindol-3-yl]-phenylmethanone
CID 70528660
[1-[1-(benzenesulfinyl)butyl]-2-methylindol-3-yl]-phenylmethanone
CID 70526149

Frequently Asked Questions

What is the IUPAC name of [2-methyl-1-(4-phenylsulfanylbutan-2-yl)indol-3-yl]-phenylmethanone?
The IUPAC name of [2-methyl-1-(4-phenylsulfanylbutan-2-yl)indol-3-yl]-phenylmethanone (CID 70525880) is [2-methyl-1-(4-phenylsulfanylbutan-2-yl)indol-3-yl]-phenylmethanone.
What is the SMILES notation for [2-methyl-1-(4-phenylsulfanylbutan-2-yl)indol-3-yl]-phenylmethanone?
The canonical SMILES for [2-methyl-1-(4-phenylsulfanylbutan-2-yl)indol-3-yl]-phenylmethanone is Cc1c(C(=O)c2ccccc2)c2ccccc2n1C(C)CCSc1ccccc1.
What is the InChIKey of [2-methyl-1-(4-phenylsulfanylbutan-2-yl)indol-3-yl]-phenylmethanone?
The InChIKey is UASWGMVKNGKLBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25NOS/c1-19(17-18-29-22-13-7-4-8-14-22)27-20(2)25(23-15-9-10-16-24(23)27)26(28)21-11-5-3-6-12-21/h3-16,19H,17-18H2,1-2H3.
What are the key properties of [2-methyl-1-(4-phenylsulfanylbutan-2-yl)indol-3-yl]-phenylmethanone?
[2-methyl-1-(4-phenylsulfanylbutan-2-yl)indol-3-yl]-phenylmethanone has a molecular weight of 399.56 g/mol, XLogP of 6.92, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-1-(4-phenylsulfanylbutan-2-yl)indol-3-yl]-phenylmethanone is sourced from PubChem (CID 70525880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).