ethyl 4-[2-(1-heptyl-3,3-dimethoxy-2-oxoindol-5-yl)sulfanylethyl]benzoate

C28H37NO5S — CID 69315375

IUPACethyl 4-[2-(1-heptyl-3,3-dimethoxy-2-oxoindol-5-yl)sulfanylethyl]benzoate
SMILESCCCCCCCN1C(=O)C(OC)(OC)c2cc(SCCc3ccc(C(=O)OCC)cc3)ccc21
InChIInChI=1S/C28H37NO5S/c1-5-7-8-9-10-18-29-25-16-15-23(20-24(25)28(32-3,33-4)27(29)31)35-19-17-21-11-13-22(14-12-21)26(30)34-6-2/h11-16,20H,5-10,17-19H2,1-4H3
InChIKeyMLWYGVGWGTWBFO-UHFFFAOYSA-N
MW499.67 g/mol
LogP5.96
Rot. Bonds14

About ethyl 4-[2-(1-heptyl-3,3-dimethoxy-2-oxoindol-5-yl)sulfanylethyl]benzoate

ethyl 4-[2-(1-heptyl-3,3-dimethoxy-2-oxoindol-5-yl)sulfanylethyl]benzoate (PubChem CID 69315375) has the molecular formula C28H37NO5S and a molecular weight of 499.67 g/mol. Its IUPAC name is ethyl 4-[2-(1-heptyl-3,3-dimethoxy-2-oxoindol-5-yl)sulfanylethyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[2-(1-heptyl-3,3-dimethoxy-2-oxoindol-5-yl)sulfanylethyl]benzoate
PubChem CID69315375
Molecular FormulaC28H37NO5S
Molecular Weight499.67 g/mol
Exact Mass499.24
IUPAC Nameethyl 4-[2-(1-heptyl-3,3-dimethoxy-2-oxoindol-5-yl)sulfanylethyl]benzoate
SMILESCCCCCCCN1C(=O)C(OC)(OC)c2cc(SCCc3ccc(C(=O)OCC)cc3)ccc21
InChIInChI=1S/C28H37NO5S/c1-5-7-8-9-10-18-29-25-16-15-23(20-24(25)28(32-3,33-4)27(29)31)35-19-17-21-11-13-22(14-12-21)26(30)34-6-2/h11-16,20H,5-10,17-19H2,1-4H3
InChIKeyMLWYGVGWGTWBFO-UHFFFAOYSA-N
XLogP5.96
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.67
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-[2-(1-heptyl-3,3-dimethoxy-2-oxoindol-5-yl)sulfanylethyl]benzoic acid
CID 69373719
4-[2-(3,3-dimethoxy-2-oxo-1-propylindol-5-yl)sulfanylethyl]benzoic acid
CID 69357569
ethyl 4-octylbenzoate
CID 19591720
ethyl 4-(4-heptylphenyl)benzoate
CID 146004855
ethyl 4-propylsulfanylbenzoate
CID 82553757
ethyl 4-(4-hexylphenoxy)benzoate
CID 142414889
octyl 4-butylbenzoate
CID 518663
hexadecyl 4-butylbenzoate
CID 530539
heptyl 4-butylbenzoate
CID 530533
ethyl 4-octoxybenzoate
CID 18955745
ethyl 4-decoxybenzoate
CID 3706251
2-hexoxyethyl 4-butylbenzoate
CID 140608518

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(1-heptyl-3,3-dimethoxy-2-oxoindol-5-yl)sulfanylethyl]benzoate?
The IUPAC name of ethyl 4-[2-(1-heptyl-3,3-dimethoxy-2-oxoindol-5-yl)sulfanylethyl]benzoate (CID 69315375) is ethyl 4-[2-(1-heptyl-3,3-dimethoxy-2-oxoindol-5-yl)sulfanylethyl]benzoate.
What is the SMILES notation for ethyl 4-[2-(1-heptyl-3,3-dimethoxy-2-oxoindol-5-yl)sulfanylethyl]benzoate?
The canonical SMILES for ethyl 4-[2-(1-heptyl-3,3-dimethoxy-2-oxoindol-5-yl)sulfanylethyl]benzoate is CCCCCCCN1C(=O)C(OC)(OC)c2cc(SCCc3ccc(C(=O)OCC)cc3)ccc21.
What is the InChIKey of ethyl 4-[2-(1-heptyl-3,3-dimethoxy-2-oxoindol-5-yl)sulfanylethyl]benzoate?
The InChIKey is MLWYGVGWGTWBFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37NO5S/c1-5-7-8-9-10-18-29-25-16-15-23(20-24(25)28(32-3,33-4)27(29)31)35-19-17-21-11-13-22(14-12-21)26(30)34-6-2/h11-16,20H,5-10,17-19H2,1-4H3.
What are the key properties of ethyl 4-[2-(1-heptyl-3,3-dimethoxy-2-oxoindol-5-yl)sulfanylethyl]benzoate?
ethyl 4-[2-(1-heptyl-3,3-dimethoxy-2-oxoindol-5-yl)sulfanylethyl]benzoate has a molecular weight of 499.67 g/mol, XLogP of 5.96, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(1-heptyl-3,3-dimethoxy-2-oxoindol-5-yl)sulfanylethyl]benzoate is sourced from PubChem (CID 69315375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).