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

C26H33NO5S — CID 69373719

IUPAC4-[2-(1-heptyl-3,3-dimethoxy-2-oxoindol-5-yl)sulfanylethyl]benzoic acid
SMILESCCCCCCCN1C(=O)C(OC)(OC)c2cc(SCCc3ccc(C(=O)O)cc3)ccc21
InChIInChI=1S/C26H33NO5S/c1-4-5-6-7-8-16-27-23-14-13-21(18-22(23)26(31-2,32-3)25(27)30)33-17-15-19-9-11-20(12-10-19)24(28)29/h9-14,18H,4-8,15-17H2,1-3H3,(H,28,29)
InChIKeyWHIUCKMXEXRDEA-UHFFFAOYSA-N
MW471.62 g/mol
LogP5.48
Rot. Bonds13

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

4-[2-(1-heptyl-3,3-dimethoxy-2-oxoindol-5-yl)sulfanylethyl]benzoic acid (PubChem CID 69373719) has the molecular formula C26H33NO5S and a molecular weight of 471.62 g/mol. Its IUPAC name is 4-[2-(1-heptyl-3,3-dimethoxy-2-oxoindol-5-yl)sulfanylethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-(1-heptyl-3,3-dimethoxy-2-oxoindol-5-yl)sulfanylethyl]benzoic acid
PubChem CID69373719
Molecular FormulaC26H33NO5S
Molecular Weight471.62 g/mol
Exact Mass471.21
IUPAC Name4-[2-(1-heptyl-3,3-dimethoxy-2-oxoindol-5-yl)sulfanylethyl]benzoic acid
SMILESCCCCCCCN1C(=O)C(OC)(OC)c2cc(SCCc3ccc(C(=O)O)cc3)ccc21
InChIInChI=1S/C26H33NO5S/c1-4-5-6-7-8-16-27-23-14-13-21(18-22(23)26(31-2,32-3)25(27)30)33-17-15-19-9-11-20(12-10-19)24(28)29/h9-14,18H,4-8,15-17H2,1-3H3,(H,28,29)
InChIKeyWHIUCKMXEXRDEA-UHFFFAOYSA-N
XLogP5.48
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.62
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(3,3-dimethoxy-2-oxo-1-propylindol-5-yl)sulfanylethyl]benzoic acid
CID 69357569
ethyl 4-[2-(1-heptyl-3,3-dimethoxy-2-oxoindol-5-yl)sulfanylethyl]benzoate
CID 69315375
CID 69445910
CID 69445910
4-(2-phenylsulfanylethyl)benzoic acid
CID 22986814
4-[2-[1-hexyl-2-hydroxy-3-(phenylcarbamoyldiazenyl)indol-5-yl]sulfanylethyl]benzoic acid
CID 135438393
4-(4-dodecylphenyl)benzoic acid
CID 3092136
3-hydroxy-3-[2-oxo-2-(4-pentylphenyl)ethyl]-1-(2-phenylethyl)indol-2-one
CID 163207336
4-butylbenzoic acid;zinc
CID 175174767
4-(3-phenylpropylsulfanyl)benzoic acid
CID 22487003
4-(4-butylsulfanylphenyl)benzoic acid
CID 70387556
4-heptyl-3-oxo-1,4-benzoxazine-7-carboxylic acid
CID 82025318
3-(4-nonylphenyl)sulfanylpropanoic acid
CID 71334384

Frequently Asked Questions

What is the IUPAC name of 4-[2-(1-heptyl-3,3-dimethoxy-2-oxoindol-5-yl)sulfanylethyl]benzoic acid?
The IUPAC name of 4-[2-(1-heptyl-3,3-dimethoxy-2-oxoindol-5-yl)sulfanylethyl]benzoic acid (CID 69373719) is 4-[2-(1-heptyl-3,3-dimethoxy-2-oxoindol-5-yl)sulfanylethyl]benzoic acid.
What is the SMILES notation for 4-[2-(1-heptyl-3,3-dimethoxy-2-oxoindol-5-yl)sulfanylethyl]benzoic acid?
The canonical SMILES for 4-[2-(1-heptyl-3,3-dimethoxy-2-oxoindol-5-yl)sulfanylethyl]benzoic acid is CCCCCCCN1C(=O)C(OC)(OC)c2cc(SCCc3ccc(C(=O)O)cc3)ccc21.
What is the InChIKey of 4-[2-(1-heptyl-3,3-dimethoxy-2-oxoindol-5-yl)sulfanylethyl]benzoic acid?
The InChIKey is WHIUCKMXEXRDEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33NO5S/c1-4-5-6-7-8-16-27-23-14-13-21(18-22(23)26(31-2,32-3)25(27)30)33-17-15-19-9-11-20(12-10-19)24(28)29/h9-14,18H,4-8,15-17H2,1-3H3,(H,28,29).
What are the key properties of 4-[2-(1-heptyl-3,3-dimethoxy-2-oxoindol-5-yl)sulfanylethyl]benzoic acid?
4-[2-(1-heptyl-3,3-dimethoxy-2-oxoindol-5-yl)sulfanylethyl]benzoic acid has a molecular weight of 471.62 g/mol, XLogP of 5.48, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1-heptyl-3,3-dimethoxy-2-oxoindol-5-yl)sulfanylethyl]benzoic acid is sourced from PubChem (CID 69373719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).