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

C23H26N4O2S — CID 171813706

IUPAC1-[4-[(2R)-1-hydroxypropan-2-yl]-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([C@@H](C)CO)cccc43)c2)n1
InChIInChI=1S/C23H26N4O2S/c1-14-7-8-17(23-25-16(3)26-30-23)11-20(14)24-12-22(29)27-10-9-19-18(15(2)13-28)5-4-6-21(19)27/h4-8,11,15,24,28H,9-10,12-13H2,1-3H3/t15-/m0/s1
InChIKeyYXNUNESACKMVOK-HNNXBMFYSA-N
MW422.55 g/mol
LogP3.92
Rot. Bonds6

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

1-[4-[(2R)-1-hydroxypropan-2-yl]-2,3-dihydroindol-1-yl]-2-[2-methyl-5-(3-methyl-1,2,4-thiadiazol-5-yl)anilino]ethanone (PubChem CID 171813706) has the molecular formula C23H26N4O2S and a molecular weight of 422.55 g/mol. Its IUPAC name is 1-[4-[(2R)-1-hydroxypropan-2-yl]-2,3-dihydroindol-1-yl]-2-[2-methyl-5-(3-methyl-1,2,4-thiadiazol-5-yl)anilino]ethanone.

Molecular Properties

Compound Name1-[4-[(2R)-1-hydroxypropan-2-yl]-2,3-dihydroindol-1-yl]-2-[2-methyl-5-(3-methyl-1,2,4-thiadiazol-5-yl)anilino]ethanone
PubChem CID171813706
Molecular FormulaC23H26N4O2S
Molecular Weight422.55 g/mol
Exact Mass422.18
IUPAC Name1-[4-[(2R)-1-hydroxypropan-2-yl]-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([C@@H](C)CO)cccc43)c2)n1
InChIInChI=1S/C23H26N4O2S/c1-14-7-8-17(23-25-16(3)26-30-23)11-20(14)24-12-22(29)27-10-9-19-18(15(2)13-28)5-4-6-21(19)27/h4-8,11,15,24,28H,9-10,12-13H2,1-3H3/t15-/m0/s1
InChIKeyYXNUNESACKMVOK-HNNXBMFYSA-N
XLogP3.92
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.55
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[4-[(2R)-1-hydroxypropan-2-yl]-2,3-dihydroindol-1-yl]-2-[2-methyl-5-(3-methyl-1,2,4-thiadiazol-5-yl)anilino]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2R)-1-hydroxypropan-2-yl]-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-[(2R)-1-hydroxypropan-2-yl]-2,3-dihydroindol-1-yl]-2-[2-methyl-5-(3-methyl-1,2,4-thiadiazol-5-yl)anilino]ethanone (CID 171813706) is 1-[4-[(2R)-1-hydroxypropan-2-yl]-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-[(2R)-1-hydroxypropan-2-yl]-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-[(2R)-1-hydroxypropan-2-yl]-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([C@@H](C)CO)cccc43)c2)n1.
What is the InChIKey of 1-[4-[(2R)-1-hydroxypropan-2-yl]-2,3-dihydroindol-1-yl]-2-[2-methyl-5-(3-methyl-1,2,4-thiadiazol-5-yl)anilino]ethanone?
The InChIKey is YXNUNESACKMVOK-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H26N4O2S/c1-14-7-8-17(23-25-16(3)26-30-23)11-20(14)24-12-22(29)27-10-9-19-18(15(2)13-28)5-4-6-21(19)27/h4-8,11,15,24,28H,9-10,12-13H2,1-3H3/t15-/m0/s1.
What are the key properties of 1-[4-[(2R)-1-hydroxypropan-2-yl]-2,3-dihydroindol-1-yl]-2-[2-methyl-5-(3-methyl-1,2,4-thiadiazol-5-yl)anilino]ethanone?
1-[4-[(2R)-1-hydroxypropan-2-yl]-2,3-dihydroindol-1-yl]-2-[2-methyl-5-(3-methyl-1,2,4-thiadiazol-5-yl)anilino]ethanone has a molecular weight of 422.55 g/mol, XLogP of 3.92, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2R)-1-hydroxypropan-2-yl]-2,3-dihydroindol-1-yl]-2-[2-methyl-5-(3-methyl-1,2,4-thiadiazol-5-yl)anilino]ethanone is sourced from PubChem (CID 171813706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).