1-[4-(3-hydroxy-3-methylbutoxy)-2,3-dihydroindol-1-yl]-2-[2-methyl-5-(3-methyl-1,2,4-thiadiazol-5-yl)anilino]ethanone

C25H30N4O3S — CID 171813826

IUPAC1-[4-(3-hydroxy-3-methylbutoxy)-2,3-dihydroindol-1-yl]-2-[2-methyl-5-(3-methyl-1,2,4-thiadiazol-5-yl)anilino]ethanone
SMILESCc1nsc(-c2ccc(C)c(NCC(=O)N3CCc4c(OCCC(C)(C)O)cccc43)c2)n1
InChIInChI=1S/C25H30N4O3S/c1-16-8-9-18(24-27-17(2)28-33-24)14-20(16)26-15-23(30)29-12-10-19-21(29)6-5-7-22(19)32-13-11-25(3,4)31/h5-9,14,26,31H,10-13,15H2,1-4H3
InChIKeyYCNIHNXCGODCAA-UHFFFAOYSA-N
MW466.61 g/mol
LogP4.36
Rot. Bonds8

About 1-[4-(3-hydroxy-3-methylbutoxy)-2,3-dihydroindol-1-yl]-2-[2-methyl-5-(3-methyl-1,2,4-thiadiazol-5-yl)anilino]ethanone

1-[4-(3-hydroxy-3-methylbutoxy)-2,3-dihydroindol-1-yl]-2-[2-methyl-5-(3-methyl-1,2,4-thiadiazol-5-yl)anilino]ethanone (PubChem CID 171813826) has the molecular formula C25H30N4O3S and a molecular weight of 466.61 g/mol. Its IUPAC name is 1-[4-(3-hydroxy-3-methylbutoxy)-2,3-dihydroindol-1-yl]-2-[2-methyl-5-(3-methyl-1,2,4-thiadiazol-5-yl)anilino]ethanone.

Molecular Properties

Compound Name1-[4-(3-hydroxy-3-methylbutoxy)-2,3-dihydroindol-1-yl]-2-[2-methyl-5-(3-methyl-1,2,4-thiadiazol-5-yl)anilino]ethanone
PubChem CID171813826
Molecular FormulaC25H30N4O3S
Molecular Weight466.61 g/mol
Exact Mass466.20
IUPAC Name1-[4-(3-hydroxy-3-methylbutoxy)-2,3-dihydroindol-1-yl]-2-[2-methyl-5-(3-methyl-1,2,4-thiadiazol-5-yl)anilino]ethanone
SMILESCc1nsc(-c2ccc(C)c(NCC(=O)N3CCc4c(OCCC(C)(C)O)cccc43)c2)n1
InChIInChI=1S/C25H30N4O3S/c1-16-8-9-18(24-27-17(2)28-33-24)14-20(16)26-15-23(30)29-12-10-19-21(29)6-5-7-22(19)32-13-11-25(3,4)31/h5-9,14,26,31H,10-13,15H2,1-4H3
InChIKeyYCNIHNXCGODCAA-UHFFFAOYSA-N
XLogP4.36
TPSA87.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.61
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-hydroxy-3-methylbutoxy)-2,3-dihydroindol-1-yl]-2-[2-methyl-5-(3-methyl-1,2,4-thiadiazol-5-yl)anilino]ethanone?
The IUPAC name of 1-[4-(3-hydroxy-3-methylbutoxy)-2,3-dihydroindol-1-yl]-2-[2-methyl-5-(3-methyl-1,2,4-thiadiazol-5-yl)anilino]ethanone (CID 171813826) is 1-[4-(3-hydroxy-3-methylbutoxy)-2,3-dihydroindol-1-yl]-2-[2-methyl-5-(3-methyl-1,2,4-thiadiazol-5-yl)anilino]ethanone.
What is the SMILES notation for 1-[4-(3-hydroxy-3-methylbutoxy)-2,3-dihydroindol-1-yl]-2-[2-methyl-5-(3-methyl-1,2,4-thiadiazol-5-yl)anilino]ethanone?
The canonical SMILES for 1-[4-(3-hydroxy-3-methylbutoxy)-2,3-dihydroindol-1-yl]-2-[2-methyl-5-(3-methyl-1,2,4-thiadiazol-5-yl)anilino]ethanone is Cc1nsc(-c2ccc(C)c(NCC(=O)N3CCc4c(OCCC(C)(C)O)cccc43)c2)n1.
What is the InChIKey of 1-[4-(3-hydroxy-3-methylbutoxy)-2,3-dihydroindol-1-yl]-2-[2-methyl-5-(3-methyl-1,2,4-thiadiazol-5-yl)anilino]ethanone?
The InChIKey is YCNIHNXCGODCAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O3S/c1-16-8-9-18(24-27-17(2)28-33-24)14-20(16)26-15-23(30)29-12-10-19-21(29)6-5-7-22(19)32-13-11-25(3,4)31/h5-9,14,26,31H,10-13,15H2,1-4H3.
What are the key properties of 1-[4-(3-hydroxy-3-methylbutoxy)-2,3-dihydroindol-1-yl]-2-[2-methyl-5-(3-methyl-1,2,4-thiadiazol-5-yl)anilino]ethanone?
1-[4-(3-hydroxy-3-methylbutoxy)-2,3-dihydroindol-1-yl]-2-[2-methyl-5-(3-methyl-1,2,4-thiadiazol-5-yl)anilino]ethanone has a molecular weight of 466.61 g/mol, XLogP of 4.36, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-hydroxy-3-methylbutoxy)-2,3-dihydroindol-1-yl]-2-[2-methyl-5-(3-methyl-1,2,4-thiadiazol-5-yl)anilino]ethanone is sourced from PubChem (CID 171813826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).