ethyl 2-methyl-2-[3-[3-(5-methylsulfanyloxyindol-1-yl)propyl]phenoxy]propanoate

C24H29NO4S — CID 143039525

IUPACethyl 2-methyl-2-[3-[3-(5-methylsulfanyloxyindol-1-yl)propyl]phenoxy]propanoate
SMILESCCOC(=O)C(C)(C)Oc1cccc(CCCn2ccc3cc(OSC)ccc32)c1
InChIInChI=1S/C24H29NO4S/c1-5-27-23(26)24(2,3)28-20-10-6-8-18(16-20)9-7-14-25-15-13-19-17-21(29-30-4)11-12-22(19)25/h6,8,10-13,15-17H,5,7,9,14H2,1-4H3
InChIKeyGYCHUTRRGCIELX-UHFFFAOYSA-N
MW427.57 g/mol
LogP5.65
Rot. Bonds10

About ethyl 2-methyl-2-[3-[3-(5-methylsulfanyloxyindol-1-yl)propyl]phenoxy]propanoate

ethyl 2-methyl-2-[3-[3-(5-methylsulfanyloxyindol-1-yl)propyl]phenoxy]propanoate (PubChem CID 143039525) has the molecular formula C24H29NO4S and a molecular weight of 427.57 g/mol. Its IUPAC name is ethyl 2-methyl-2-[3-[3-(5-methylsulfanyloxyindol-1-yl)propyl]phenoxy]propanoate.

Molecular Properties

Compound Nameethyl 2-methyl-2-[3-[3-(5-methylsulfanyloxyindol-1-yl)propyl]phenoxy]propanoate
PubChem CID143039525
Molecular FormulaC24H29NO4S
Molecular Weight427.57 g/mol
Exact Mass427.18
IUPAC Nameethyl 2-methyl-2-[3-[3-(5-methylsulfanyloxyindol-1-yl)propyl]phenoxy]propanoate
SMILESCCOC(=O)C(C)(C)Oc1cccc(CCCn2ccc3cc(OSC)ccc32)c1
InChIInChI=1S/C24H29NO4S/c1-5-27-23(26)24(2,3)28-20-10-6-8-18(16-20)9-7-14-25-15-13-19-17-21(29-30-4)11-12-22(19)25/h6,8,10-13,15-17H,5,7,9,14H2,1-4H3
InChIKeyGYCHUTRRGCIELX-UHFFFAOYSA-N
XLogP5.65
TPSA49.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.57
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 2-methyl-2-[3-[3-(5-methylsulfanyloxyindol-1-yl)propyl]phenoxy]propanoate with MolForge

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Related Compounds

ethyl 2-[3-(4-iodosulfanyloxybutyl)phenoxy]-2-methylpropanoate
CID 143092748
1-[4-[4-(5-methylsulfanyloxyindol-1-yl)butyl]phenoxy]cyclopentane-1-carboxylic acid
CID 143039527
tert-butyl 2-[3-(3-aminopropyl)phenoxy]-2-methylpropanoate
CID 18766464
tert-butyl 2-[3-(3-ethoxy-3-oxopropyl)phenoxy]-2-methylpropanoate
CID 18766548
ethyl 2-[3-[4-(6-bromo-2-heptyl-3,5-dioxo-1,2,4-triazin-4-yl)butyl]phenoxy]-2-methylpropanoate
CID 11307404
ethyl 2-[3-[5-[(2,4-dibutyl-3,5-dioxo-1,2,4-triazin-6-yl)oxy]pentyl]phenoxy]-2-methylpropanoate
CID 59298844
ethyl 2-(3-fluorophenoxy)-2-methylpropanoate
CID 58243746
ethyl 2-[3-[4-[(4-benzyl-2-heptyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]butyl]phenoxy]-2-methylpropanoate
CID 11853849
ethyl 2-(3-isocyanophenoxy)-2-methylpropanoate
CID 58009621
4-[3-(5-ethoxyindol-1-yl)propoxy]benzoic acid
CID 110830964
2-[1-[3-(6-benzyl-1-propylnaphthalen-2-yl)oxypropyl]indol-5-yl]oxy-2-methylpropanoic acid
CID 42625874
3-[3-(3-aminopropyl)phenoxy]-3-methylbutan-2-one
CID 20605201

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-2-[3-[3-(5-methylsulfanyloxyindol-1-yl)propyl]phenoxy]propanoate?
The IUPAC name of ethyl 2-methyl-2-[3-[3-(5-methylsulfanyloxyindol-1-yl)propyl]phenoxy]propanoate (CID 143039525) is ethyl 2-methyl-2-[3-[3-(5-methylsulfanyloxyindol-1-yl)propyl]phenoxy]propanoate.
What is the SMILES notation for ethyl 2-methyl-2-[3-[3-(5-methylsulfanyloxyindol-1-yl)propyl]phenoxy]propanoate?
The canonical SMILES for ethyl 2-methyl-2-[3-[3-(5-methylsulfanyloxyindol-1-yl)propyl]phenoxy]propanoate is CCOC(=O)C(C)(C)Oc1cccc(CCCn2ccc3cc(OSC)ccc32)c1.
What is the InChIKey of ethyl 2-methyl-2-[3-[3-(5-methylsulfanyloxyindol-1-yl)propyl]phenoxy]propanoate?
The InChIKey is GYCHUTRRGCIELX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29NO4S/c1-5-27-23(26)24(2,3)28-20-10-6-8-18(16-20)9-7-14-25-15-13-19-17-21(29-30-4)11-12-22(19)25/h6,8,10-13,15-17H,5,7,9,14H2,1-4H3.
What are the key properties of ethyl 2-methyl-2-[3-[3-(5-methylsulfanyloxyindol-1-yl)propyl]phenoxy]propanoate?
ethyl 2-methyl-2-[3-[3-(5-methylsulfanyloxyindol-1-yl)propyl]phenoxy]propanoate has a molecular weight of 427.57 g/mol, XLogP of 5.65, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-2-[3-[3-(5-methylsulfanyloxyindol-1-yl)propyl]phenoxy]propanoate is sourced from PubChem (CID 143039525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).