methyl 2-[3-(2-indol-1-ylethoxy)phenyl]sulfanyl-2-methylpropanoate

C21H23NO3S — CID 10022016

IUPACmethyl 2-[3-(2-indol-1-ylethoxy)phenyl]sulfanyl-2-methylpropanoate
SMILESCOC(=O)C(C)(C)Sc1cccc(OCCn2ccc3ccccc32)c1
InChIInChI=1S/C21H23NO3S/c1-21(2,20(23)24-3)26-18-9-6-8-17(15-18)25-14-13-22-12-11-16-7-4-5-10-19(16)22/h4-12,15H,13-14H2,1-3H3
InChIKeyXLJXISQIZHFLMA-UHFFFAOYSA-N
MW369.49 g/mol
LogP4.76
Rot. Bonds7

About methyl 2-[3-(2-indol-1-ylethoxy)phenyl]sulfanyl-2-methylpropanoate

methyl 2-[3-(2-indol-1-ylethoxy)phenyl]sulfanyl-2-methylpropanoate (PubChem CID 10022016) has the molecular formula C21H23NO3S and a molecular weight of 369.49 g/mol. Its IUPAC name is methyl 2-[3-(2-indol-1-ylethoxy)phenyl]sulfanyl-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 2-[3-(2-indol-1-ylethoxy)phenyl]sulfanyl-2-methylpropanoate
PubChem CID10022016
Molecular FormulaC21H23NO3S
Molecular Weight369.49 g/mol
Exact Mass369.14
IUPAC Namemethyl 2-[3-(2-indol-1-ylethoxy)phenyl]sulfanyl-2-methylpropanoate
SMILESCOC(=O)C(C)(C)Sc1cccc(OCCn2ccc3ccccc32)c1
InChIInChI=1S/C21H23NO3S/c1-21(2,20(23)24-3)26-18-9-6-8-17(15-18)25-14-13-22-12-11-16-7-4-5-10-19(16)22/h4-12,15H,13-14H2,1-3H3
InChIKeyXLJXISQIZHFLMA-UHFFFAOYSA-N
XLogP4.76
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.49
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(2-indol-1-ylethoxy)benzoic acid
CID 43532512
4-(3-fluorophenoxy)-N-(3-indol-1-ylpropyl)butanamide
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1-[2-(2-indol-1-ylethoxy)phenyl]ethanone
CID 62025183
3-ethoxy-N-(2-indol-1-ylethyl)benzamide
CID 108726430
methyl 1-[2-[3-(methylaminomethyl)phenoxy]ethyl]indole-6-carboxylate
CID 170703946
methyl 2-methyl-2-[3-(trifluoromethyl)phenyl]sulfanylpropanoate
CID 67054765
1-[2-(3-bromophenoxy)ethyl]-5-methoxyindole
CID 116619353
1-[1-[2-(3-methylphenoxy)ethyl]indol-3-yl]ethanone
CID 117098447
2-indol-1-yl-N-[2-(4-methoxyphenoxy)ethyl]acetamide
CID 110702432
4-indol-1-yl-2,2-dimethylbutanoic acid
CID 65248466
N-(2-indol-1-ylethyl)-2,6-dimethoxybenzamide
CID 110732644
1-[3-(3,4,5-trimethoxyphenoxy)propyl]indole
CID 141115136

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(2-indol-1-ylethoxy)phenyl]sulfanyl-2-methylpropanoate?
The IUPAC name of methyl 2-[3-(2-indol-1-ylethoxy)phenyl]sulfanyl-2-methylpropanoate (CID 10022016) is methyl 2-[3-(2-indol-1-ylethoxy)phenyl]sulfanyl-2-methylpropanoate.
What is the SMILES notation for methyl 2-[3-(2-indol-1-ylethoxy)phenyl]sulfanyl-2-methylpropanoate?
The canonical SMILES for methyl 2-[3-(2-indol-1-ylethoxy)phenyl]sulfanyl-2-methylpropanoate is COC(=O)C(C)(C)Sc1cccc(OCCn2ccc3ccccc32)c1.
What is the InChIKey of methyl 2-[3-(2-indol-1-ylethoxy)phenyl]sulfanyl-2-methylpropanoate?
The InChIKey is XLJXISQIZHFLMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO3S/c1-21(2,20(23)24-3)26-18-9-6-8-17(15-18)25-14-13-22-12-11-16-7-4-5-10-19(16)22/h4-12,15H,13-14H2,1-3H3.
What are the key properties of methyl 2-[3-(2-indol-1-ylethoxy)phenyl]sulfanyl-2-methylpropanoate?
methyl 2-[3-(2-indol-1-ylethoxy)phenyl]sulfanyl-2-methylpropanoate has a molecular weight of 369.49 g/mol, XLogP of 4.76, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(2-indol-1-ylethoxy)phenyl]sulfanyl-2-methylpropanoate is sourced from PubChem (CID 10022016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).