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

C21H25NO3S — CID 13084632

IUPAC5-[4-(4-methoxyphenyl)sulfanylbutoxy]-3,3-dimethyl-1H-indol-2-one
SMILESCOc1ccc(SCCCCOc2ccc3c(c2)C(C)(C)C(=O)N3)cc1
InChIInChI=1S/C21H25NO3S/c1-21(2)18-14-16(8-11-19(18)22-20(21)23)25-12-4-5-13-26-17-9-6-15(24-3)7-10-17/h6-11,14H,4-5,12-13H2,1-3H3,(H,22,23)
InChIKeyFQZJRIURJNNCNN-UHFFFAOYSA-N
MW371.50 g/mol
LogP4.88
Rot. Bonds8

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

5-[4-(4-methoxyphenyl)sulfanylbutoxy]-3,3-dimethyl-1H-indol-2-one (PubChem CID 13084632) has the molecular formula C21H25NO3S and a molecular weight of 371.50 g/mol. Its IUPAC name is 5-[4-(4-methoxyphenyl)sulfanylbutoxy]-3,3-dimethyl-1H-indol-2-one.

Molecular Properties

Compound Name5-[4-(4-methoxyphenyl)sulfanylbutoxy]-3,3-dimethyl-1H-indol-2-one
PubChem CID13084632
Molecular FormulaC21H25NO3S
Molecular Weight371.50 g/mol
Exact Mass371.16
IUPAC Name5-[4-(4-methoxyphenyl)sulfanylbutoxy]-3,3-dimethyl-1H-indol-2-one
SMILESCOc1ccc(SCCCCOc2ccc3c(c2)C(C)(C)C(=O)N3)cc1
InChIInChI=1S/C21H25NO3S/c1-21(2)18-14-16(8-11-19(18)22-20(21)23)25-12-4-5-13-26-17-9-6-15(24-3)7-10-17/h6-11,14H,4-5,12-13H2,1-3H3,(H,22,23)
InChIKeyFQZJRIURJNNCNN-UHFFFAOYSA-N
XLogP4.88
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.50
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(4-methoxyphenyl)sulfanylbutoxy]-3,3-dimethyl-1H-indol-2-one?
The IUPAC name of 5-[4-(4-methoxyphenyl)sulfanylbutoxy]-3,3-dimethyl-1H-indol-2-one (CID 13084632) is 5-[4-(4-methoxyphenyl)sulfanylbutoxy]-3,3-dimethyl-1H-indol-2-one.
What is the SMILES notation for 5-[4-(4-methoxyphenyl)sulfanylbutoxy]-3,3-dimethyl-1H-indol-2-one?
The canonical SMILES for 5-[4-(4-methoxyphenyl)sulfanylbutoxy]-3,3-dimethyl-1H-indol-2-one is COc1ccc(SCCCCOc2ccc3c(c2)C(C)(C)C(=O)N3)cc1.
What is the InChIKey of 5-[4-(4-methoxyphenyl)sulfanylbutoxy]-3,3-dimethyl-1H-indol-2-one?
The InChIKey is FQZJRIURJNNCNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO3S/c1-21(2)18-14-16(8-11-19(18)22-20(21)23)25-12-4-5-13-26-17-9-6-15(24-3)7-10-17/h6-11,14H,4-5,12-13H2,1-3H3,(H,22,23).
What are the key properties of 5-[4-(4-methoxyphenyl)sulfanylbutoxy]-3,3-dimethyl-1H-indol-2-one?
5-[4-(4-methoxyphenyl)sulfanylbutoxy]-3,3-dimethyl-1H-indol-2-one has a molecular weight of 371.50 g/mol, XLogP of 4.88, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-methoxyphenyl)sulfanylbutoxy]-3,3-dimethyl-1H-indol-2-one is sourced from PubChem (CID 13084632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).