[1-(1-ethylsulfanylbutyl)-2-methylindol-3-yl]-phenylmethanone

C22H25NOS — CID 70526821

IUPAC[1-(1-ethylsulfanylbutyl)-2-methylindol-3-yl]-phenylmethanone
SMILESCCCC(SCC)n1c(C)c(C(=O)c2ccccc2)c2ccccc21
InChIInChI=1S/C22H25NOS/c1-4-11-20(25-5-2)23-16(3)21(18-14-9-10-15-19(18)23)22(24)17-12-7-6-8-13-17/h6-10,12-15,20H,4-5,11H2,1-3H3
InChIKeyRHPCFFBXGFKSQN-UHFFFAOYSA-N
MW351.52 g/mol
LogP6.23
Rot. Bonds7

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

[1-(1-ethylsulfanylbutyl)-2-methylindol-3-yl]-phenylmethanone (PubChem CID 70526821) has the molecular formula C22H25NOS and a molecular weight of 351.52 g/mol. Its IUPAC name is [1-(1-ethylsulfanylbutyl)-2-methylindol-3-yl]-phenylmethanone.

Molecular Properties

Compound Name[1-(1-ethylsulfanylbutyl)-2-methylindol-3-yl]-phenylmethanone
PubChem CID70526821
Molecular FormulaC22H25NOS
Molecular Weight351.52 g/mol
Exact Mass351.17
IUPAC Name[1-(1-ethylsulfanylbutyl)-2-methylindol-3-yl]-phenylmethanone
SMILESCCCC(SCC)n1c(C)c(C(=O)c2ccccc2)c2ccccc21
InChIInChI=1S/C22H25NOS/c1-4-11-20(25-5-2)23-16(3)21(18-14-9-10-15-19(18)23)22(24)17-12-7-6-8-13-17/h6-10,12-15,20H,4-5,11H2,1-3H3
InChIKeyRHPCFFBXGFKSQN-UHFFFAOYSA-N
XLogP6.23
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.52
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [1-(1-ethylsulfanylbutyl)-2-methylindol-3-yl]-phenylmethanone?
The IUPAC name of [1-(1-ethylsulfanylbutyl)-2-methylindol-3-yl]-phenylmethanone (CID 70526821) is [1-(1-ethylsulfanylbutyl)-2-methylindol-3-yl]-phenylmethanone.
What is the SMILES notation for [1-(1-ethylsulfanylbutyl)-2-methylindol-3-yl]-phenylmethanone?
The canonical SMILES for [1-(1-ethylsulfanylbutyl)-2-methylindol-3-yl]-phenylmethanone is CCCC(SCC)n1c(C)c(C(=O)c2ccccc2)c2ccccc21.
What is the InChIKey of [1-(1-ethylsulfanylbutyl)-2-methylindol-3-yl]-phenylmethanone?
The InChIKey is RHPCFFBXGFKSQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NOS/c1-4-11-20(25-5-2)23-16(3)21(18-14-9-10-15-19(18)23)22(24)17-12-7-6-8-13-17/h6-10,12-15,20H,4-5,11H2,1-3H3.
What are the key properties of [1-(1-ethylsulfanylbutyl)-2-methylindol-3-yl]-phenylmethanone?
[1-(1-ethylsulfanylbutyl)-2-methylindol-3-yl]-phenylmethanone has a molecular weight of 351.52 g/mol, XLogP of 6.23, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1-ethylsulfanylbutyl)-2-methylindol-3-yl]-phenylmethanone is sourced from PubChem (CID 70526821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).