ethyl 2-methyl-2-[5-[3-(2-methylphenyl)sulfonyloxypropoxy]indol-1-yl]propanoate

C24H29NO6S — CID 91345108

IUPACethyl 2-methyl-2-[5-[3-(2-methylphenyl)sulfonyloxypropoxy]indol-1-yl]propanoate
SMILESCCOC(=O)C(C)(C)n1ccc2cc(OCCCOS(=O)(=O)c3ccccc3C)ccc21
InChIInChI=1S/C24H29NO6S/c1-5-29-23(26)24(3,4)25-14-13-19-17-20(11-12-21(19)25)30-15-8-16-31-32(27,28)22-10-7-6-9-18(22)2/h6-7,9-14,17H,5,8,15-16H2,1-4H3
InChIKeyKOTWZONPKBVTNP-UHFFFAOYSA-N
MW459.56 g/mol
LogP4.42
Rot. Bonds10

About ethyl 2-methyl-2-[5-[3-(2-methylphenyl)sulfonyloxypropoxy]indol-1-yl]propanoate

ethyl 2-methyl-2-[5-[3-(2-methylphenyl)sulfonyloxypropoxy]indol-1-yl]propanoate (PubChem CID 91345108) has the molecular formula C24H29NO6S and a molecular weight of 459.56 g/mol. Its IUPAC name is ethyl 2-methyl-2-[5-[3-(2-methylphenyl)sulfonyloxypropoxy]indol-1-yl]propanoate.

Molecular Properties

Compound Nameethyl 2-methyl-2-[5-[3-(2-methylphenyl)sulfonyloxypropoxy]indol-1-yl]propanoate
PubChem CID91345108
Molecular FormulaC24H29NO6S
Molecular Weight459.56 g/mol
Exact Mass459.17
IUPAC Nameethyl 2-methyl-2-[5-[3-(2-methylphenyl)sulfonyloxypropoxy]indol-1-yl]propanoate
SMILESCCOC(=O)C(C)(C)n1ccc2cc(OCCCOS(=O)(=O)c3ccccc3C)ccc21
InChIInChI=1S/C24H29NO6S/c1-5-29-23(26)24(3,4)25-14-13-19-17-20(11-12-21(19)25)30-15-8-16-31-32(27,28)22-10-7-6-9-18(22)2/h6-7,9-14,17H,5,8,15-16H2,1-4H3
InChIKeyKOTWZONPKBVTNP-UHFFFAOYSA-N
XLogP4.42
TPSA83.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.56
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-2-[5-[3-(2-methylphenyl)sulfonyloxypropoxy]indol-1-yl]propanoate?
The IUPAC name of ethyl 2-methyl-2-[5-[3-(2-methylphenyl)sulfonyloxypropoxy]indol-1-yl]propanoate (CID 91345108) is ethyl 2-methyl-2-[5-[3-(2-methylphenyl)sulfonyloxypropoxy]indol-1-yl]propanoate.
What is the SMILES notation for ethyl 2-methyl-2-[5-[3-(2-methylphenyl)sulfonyloxypropoxy]indol-1-yl]propanoate?
The canonical SMILES for ethyl 2-methyl-2-[5-[3-(2-methylphenyl)sulfonyloxypropoxy]indol-1-yl]propanoate is CCOC(=O)C(C)(C)n1ccc2cc(OCCCOS(=O)(=O)c3ccccc3C)ccc21.
What is the InChIKey of ethyl 2-methyl-2-[5-[3-(2-methylphenyl)sulfonyloxypropoxy]indol-1-yl]propanoate?
The InChIKey is KOTWZONPKBVTNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29NO6S/c1-5-29-23(26)24(3,4)25-14-13-19-17-20(11-12-21(19)25)30-15-8-16-31-32(27,28)22-10-7-6-9-18(22)2/h6-7,9-14,17H,5,8,15-16H2,1-4H3.
What are the key properties of ethyl 2-methyl-2-[5-[3-(2-methylphenyl)sulfonyloxypropoxy]indol-1-yl]propanoate?
ethyl 2-methyl-2-[5-[3-(2-methylphenyl)sulfonyloxypropoxy]indol-1-yl]propanoate has a molecular weight of 459.56 g/mol, XLogP of 4.42, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-2-[5-[3-(2-methylphenyl)sulfonyloxypropoxy]indol-1-yl]propanoate is sourced from PubChem (CID 91345108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).