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

C22H25NO5S — CID 69357569

IUPAC4-[2-(3,3-dimethoxy-2-oxo-1-propylindol-5-yl)sulfanylethyl]benzoic acid
SMILESCCCN1C(=O)C(OC)(OC)c2cc(SCCc3ccc(C(=O)O)cc3)ccc21
InChIInChI=1S/C22H25NO5S/c1-4-12-23-19-10-9-17(14-18(19)22(27-2,28-3)21(23)26)29-13-11-15-5-7-16(8-6-15)20(24)25/h5-10,14H,4,11-13H2,1-3H3,(H,24,25)
InChIKeyBIAOKTFMZPTALD-UHFFFAOYSA-N
MW415.51 g/mol
LogP3.92
Rot. Bonds9

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

4-[2-(3,3-dimethoxy-2-oxo-1-propylindol-5-yl)sulfanylethyl]benzoic acid (PubChem CID 69357569) has the molecular formula C22H25NO5S and a molecular weight of 415.51 g/mol. Its IUPAC name is 4-[2-(3,3-dimethoxy-2-oxo-1-propylindol-5-yl)sulfanylethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-(3,3-dimethoxy-2-oxo-1-propylindol-5-yl)sulfanylethyl]benzoic acid
PubChem CID69357569
Molecular FormulaC22H25NO5S
Molecular Weight415.51 g/mol
Exact Mass415.15
IUPAC Name4-[2-(3,3-dimethoxy-2-oxo-1-propylindol-5-yl)sulfanylethyl]benzoic acid
SMILESCCCN1C(=O)C(OC)(OC)c2cc(SCCc3ccc(C(=O)O)cc3)ccc21
InChIInChI=1S/C22H25NO5S/c1-4-12-23-19-10-9-17(14-18(19)22(27-2,28-3)21(23)26)29-13-11-15-5-7-16(8-6-15)20(24)25/h5-10,14H,4,11-13H2,1-3H3,(H,24,25)
InChIKeyBIAOKTFMZPTALD-UHFFFAOYSA-N
XLogP3.92
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.51
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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
ethyl 4-[2-(1-heptyl-3,3-dimethoxy-2-oxoindol-5-yl)sulfanylethyl]benzoate
CID 69315375
4-(2-phenylsulfanylethyl)benzoic acid
CID 22986814
CID 69445910
CID 69445910
4-(3-phenylpropylsulfanyl)benzoic acid
CID 22487003
ethane;4-propylbenzoic acid
CID 91047964
3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-(2-phenylethyl)indol-2-one
CID 2909744
tert-butyl N-(3,3-dimethoxy-2-oxo-1-prop-2-ynylindol-5-yl)carbamate
CID 166441636
(3S)-5-bromo-3-[2-(4-ethylphenyl)-2-oxoethyl]-3-hydroxy-1-(2-phenylethyl)indol-2-one
CID 40774019
4-(4-butylsulfanylphenyl)benzoic acid
CID 70387556
4-butylbenzoic acid;zinc
CID 175174767
3-hydroxy-3-[2-oxo-2-(4-pentylphenyl)ethyl]-1-(2-phenylethyl)indol-2-one
CID 163207336

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3,3-dimethoxy-2-oxo-1-propylindol-5-yl)sulfanylethyl]benzoic acid?
The IUPAC name of 4-[2-(3,3-dimethoxy-2-oxo-1-propylindol-5-yl)sulfanylethyl]benzoic acid (CID 69357569) is 4-[2-(3,3-dimethoxy-2-oxo-1-propylindol-5-yl)sulfanylethyl]benzoic acid.
What is the SMILES notation for 4-[2-(3,3-dimethoxy-2-oxo-1-propylindol-5-yl)sulfanylethyl]benzoic acid?
The canonical SMILES for 4-[2-(3,3-dimethoxy-2-oxo-1-propylindol-5-yl)sulfanylethyl]benzoic acid is CCCN1C(=O)C(OC)(OC)c2cc(SCCc3ccc(C(=O)O)cc3)ccc21.
What is the InChIKey of 4-[2-(3,3-dimethoxy-2-oxo-1-propylindol-5-yl)sulfanylethyl]benzoic acid?
The InChIKey is BIAOKTFMZPTALD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO5S/c1-4-12-23-19-10-9-17(14-18(19)22(27-2,28-3)21(23)26)29-13-11-15-5-7-16(8-6-15)20(24)25/h5-10,14H,4,11-13H2,1-3H3,(H,24,25).
What are the key properties of 4-[2-(3,3-dimethoxy-2-oxo-1-propylindol-5-yl)sulfanylethyl]benzoic acid?
4-[2-(3,3-dimethoxy-2-oxo-1-propylindol-5-yl)sulfanylethyl]benzoic acid has a molecular weight of 415.51 g/mol, XLogP of 3.92, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3,3-dimethoxy-2-oxo-1-propylindol-5-yl)sulfanylethyl]benzoic acid is sourced from PubChem (CID 69357569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).