5-[4-(3,4-dimethoxyphenyl)sulfanylbutoxy]-3,3-dimethyl-1H-indol-2-one

C22H27NO4S — CID 13084618

IUPAC5-[4-(3,4-dimethoxyphenyl)sulfanylbutoxy]-3,3-dimethyl-1H-indol-2-one
SMILESCOc1ccc(SCCCCOc2ccc3c(c2)C(C)(C)C(=O)N3)cc1OC
InChIInChI=1S/C22H27NO4S/c1-22(2)17-13-15(7-9-18(17)23-21(22)24)27-11-5-6-12-28-16-8-10-19(25-3)20(14-16)26-4/h7-10,13-14H,5-6,11-12H2,1-4H3,(H,23,24)
InChIKeySFIADJZXMKJVRB-UHFFFAOYSA-N
MW401.53 g/mol
LogP4.88
Rot. Bonds9

About 5-[4-(3,4-dimethoxyphenyl)sulfanylbutoxy]-3,3-dimethyl-1H-indol-2-one

5-[4-(3,4-dimethoxyphenyl)sulfanylbutoxy]-3,3-dimethyl-1H-indol-2-one (PubChem CID 13084618) has the molecular formula C22H27NO4S and a molecular weight of 401.53 g/mol. Its IUPAC name is 5-[4-(3,4-dimethoxyphenyl)sulfanylbutoxy]-3,3-dimethyl-1H-indol-2-one.

Molecular Properties

Compound Name5-[4-(3,4-dimethoxyphenyl)sulfanylbutoxy]-3,3-dimethyl-1H-indol-2-one
PubChem CID13084618
Molecular FormulaC22H27NO4S
Molecular Weight401.53 g/mol
Exact Mass401.17
IUPAC Name5-[4-(3,4-dimethoxyphenyl)sulfanylbutoxy]-3,3-dimethyl-1H-indol-2-one
SMILESCOc1ccc(SCCCCOc2ccc3c(c2)C(C)(C)C(=O)N3)cc1OC
InChIInChI=1S/C22H27NO4S/c1-22(2)17-13-15(7-9-18(17)23-21(22)24)27-11-5-6-12-28-16-8-10-19(25-3)20(14-16)26-4/h7-10,13-14H,5-6,11-12H2,1-4H3,(H,23,24)
InChIKeySFIADJZXMKJVRB-UHFFFAOYSA-N
XLogP4.88
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.53
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(3,4-dimethoxyphenyl)sulfanylbutoxy]-3,3-dimethyl-1H-indol-2-one?
The IUPAC name of 5-[4-(3,4-dimethoxyphenyl)sulfanylbutoxy]-3,3-dimethyl-1H-indol-2-one (CID 13084618) is 5-[4-(3,4-dimethoxyphenyl)sulfanylbutoxy]-3,3-dimethyl-1H-indol-2-one.
What is the SMILES notation for 5-[4-(3,4-dimethoxyphenyl)sulfanylbutoxy]-3,3-dimethyl-1H-indol-2-one?
The canonical SMILES for 5-[4-(3,4-dimethoxyphenyl)sulfanylbutoxy]-3,3-dimethyl-1H-indol-2-one is COc1ccc(SCCCCOc2ccc3c(c2)C(C)(C)C(=O)N3)cc1OC.
What is the InChIKey of 5-[4-(3,4-dimethoxyphenyl)sulfanylbutoxy]-3,3-dimethyl-1H-indol-2-one?
The InChIKey is SFIADJZXMKJVRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO4S/c1-22(2)17-13-15(7-9-18(17)23-21(22)24)27-11-5-6-12-28-16-8-10-19(25-3)20(14-16)26-4/h7-10,13-14H,5-6,11-12H2,1-4H3,(H,23,24).
What are the key properties of 5-[4-(3,4-dimethoxyphenyl)sulfanylbutoxy]-3,3-dimethyl-1H-indol-2-one?
5-[4-(3,4-dimethoxyphenyl)sulfanylbutoxy]-3,3-dimethyl-1H-indol-2-one has a molecular weight of 401.53 g/mol, XLogP of 4.88, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(3,4-dimethoxyphenyl)sulfanylbutoxy]-3,3-dimethyl-1H-indol-2-one is sourced from PubChem (CID 13084618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).