2-[4-(2,4-dimethylphenoxy)but-2-ynylsulfanyl]-1-methylindole

C21H21NOS — CID 42598997

IUPAC2-[4-(2,4-dimethylphenoxy)but-2-ynylsulfanyl]-1-methylindole
SMILESCc1ccc(OCC#CCSc2cc3ccccc3n2C)c(C)c1
InChIInChI=1S/C21H21NOS/c1-16-10-11-20(17(2)14-16)23-12-6-7-13-24-21-15-18-8-4-5-9-19(18)22(21)3/h4-5,8-11,14-15H,12-13H2,1-3H3
InChIKeyOGGXCJUMKYPJHA-UHFFFAOYSA-N
MW335.47 g/mol
LogP4.97
Rot. Bonds4

About 2-[4-(2,4-dimethylphenoxy)but-2-ynylsulfanyl]-1-methylindole

2-[4-(2,4-dimethylphenoxy)but-2-ynylsulfanyl]-1-methylindole (PubChem CID 42598997) has the molecular formula C21H21NOS and a molecular weight of 335.47 g/mol. Its IUPAC name is 2-[4-(2,4-dimethylphenoxy)but-2-ynylsulfanyl]-1-methylindole.

Molecular Properties

Compound Name2-[4-(2,4-dimethylphenoxy)but-2-ynylsulfanyl]-1-methylindole
PubChem CID42598997
Molecular FormulaC21H21NOS
Molecular Weight335.47 g/mol
Exact Mass335.13
IUPAC Name2-[4-(2,4-dimethylphenoxy)but-2-ynylsulfanyl]-1-methylindole
SMILESCc1ccc(OCC#CCSc2cc3ccccc3n2C)c(C)c1
InChIInChI=1S/C21H21NOS/c1-16-10-11-20(17(2)14-16)23-12-6-7-13-24-21-15-18-8-4-5-9-19(18)22(21)3/h4-5,8-11,14-15H,12-13H2,1-3H3
InChIKeyOGGXCJUMKYPJHA-UHFFFAOYSA-N
XLogP4.97
TPSA14.16 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.47
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

5-[4-(2,4-dimethylphenoxy)but-2-ynoxy]-1,3-dimethylpyrimidine-2,4-dione
CID 10687721
1-[2-(2,4-dimethylphenoxy)ethyl]-2-propan-2-ylbenzimidazole
CID 16996509
1-[2-(2,4-dimethylphenoxy)ethyl]-2-[(2-methylphenyl)methyl]benzimidazole
CID 16996115
2-[(2,4-dimethylphenoxy)methyl]-1-(2-methylpropyl)benzimidazole
CID 46310807
N-[(1-methylindol-2-yl)methoxy]methanamine
CID 90266880
2-benzyl-1-[3-(2,4-dimethylphenoxy)propyl]benzimidazole
CID 16995586
1-[2-(2,4-dimethylphenoxy)ethyl]-2-(2-phenylethyl)benzimidazole
CID 16999468
2,4-dimethyl-1-prop-2-enoxybenzene
CID 3023179
1-[2-(2,4-dimethylphenoxy)ethyl]-5,6-dimethylbenzimidazole
CID 16995013
2-[(2,4-dimethylphenoxy)methyl]benzenethiol
CID 54329729
1-[4-(2,4-dimethylphenoxy)butyl]-2-phenylbenzimidazole
CID 17000547
1-[3-(2,4-dimethylphenoxy)propyl]-2-(3-methylphenyl)benzimidazole
CID 17000799

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,4-dimethylphenoxy)but-2-ynylsulfanyl]-1-methylindole?
The IUPAC name of 2-[4-(2,4-dimethylphenoxy)but-2-ynylsulfanyl]-1-methylindole (CID 42598997) is 2-[4-(2,4-dimethylphenoxy)but-2-ynylsulfanyl]-1-methylindole.
What is the SMILES notation for 2-[4-(2,4-dimethylphenoxy)but-2-ynylsulfanyl]-1-methylindole?
The canonical SMILES for 2-[4-(2,4-dimethylphenoxy)but-2-ynylsulfanyl]-1-methylindole is Cc1ccc(OCC#CCSc2cc3ccccc3n2C)c(C)c1.
What is the InChIKey of 2-[4-(2,4-dimethylphenoxy)but-2-ynylsulfanyl]-1-methylindole?
The InChIKey is OGGXCJUMKYPJHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NOS/c1-16-10-11-20(17(2)14-16)23-12-6-7-13-24-21-15-18-8-4-5-9-19(18)22(21)3/h4-5,8-11,14-15H,12-13H2,1-3H3.
What are the key properties of 2-[4-(2,4-dimethylphenoxy)but-2-ynylsulfanyl]-1-methylindole?
2-[4-(2,4-dimethylphenoxy)but-2-ynylsulfanyl]-1-methylindole has a molecular weight of 335.47 g/mol, XLogP of 4.97, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,4-dimethylphenoxy)but-2-ynylsulfanyl]-1-methylindole is sourced from PubChem (CID 42598997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).