1-[7-(2,3-dihydroindol-1-ylsulfonyl)-6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone

C19H20N2O4S — CID 22550759

IUPAC1-[7-(2,3-dihydroindol-1-ylsulfonyl)-6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
SMILESCC(=O)N1CCOc2cc(S(=O)(=O)N3CCc4ccccc43)c(C)cc21
InChIInChI=1S/C19H20N2O4S/c1-13-11-17-18(25-10-9-20(17)14(2)22)12-19(13)26(23,24)21-8-7-15-5-3-4-6-16(15)21/h3-6,11-12H,7-10H2,1-2H3
InChIKeyGIKVXHLQNIBWSV-UHFFFAOYSA-N
MW372.45 g/mol
LogP2.49
Rot. Bonds2

About 1-[7-(2,3-dihydroindol-1-ylsulfonyl)-6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone

1-[7-(2,3-dihydroindol-1-ylsulfonyl)-6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone (PubChem CID 22550759) has the molecular formula C19H20N2O4S and a molecular weight of 372.45 g/mol. Its IUPAC name is 1-[7-(2,3-dihydroindol-1-ylsulfonyl)-6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone.

Molecular Properties

Compound Name1-[7-(2,3-dihydroindol-1-ylsulfonyl)-6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
PubChem CID22550759
Molecular FormulaC19H20N2O4S
Molecular Weight372.45 g/mol
Exact Mass372.11
IUPAC Name1-[7-(2,3-dihydroindol-1-ylsulfonyl)-6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
SMILESCC(=O)N1CCOc2cc(S(=O)(=O)N3CCc4ccccc43)c(C)cc21
InChIInChI=1S/C19H20N2O4S/c1-13-11-17-18(25-10-9-20(17)14(2)22)12-19(13)26(23,24)21-8-7-15-5-3-4-6-16(15)21/h3-6,11-12H,7-10H2,1-2H3
InChIKeyGIKVXHLQNIBWSV-UHFFFAOYSA-N
XLogP2.49
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.45
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[7-(2,3-dihydroindol-1-ylsulfonyl)-6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone?
The IUPAC name of 1-[7-(2,3-dihydroindol-1-ylsulfonyl)-6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone (CID 22550759) is 1-[7-(2,3-dihydroindol-1-ylsulfonyl)-6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone.
What is the SMILES notation for 1-[7-(2,3-dihydroindol-1-ylsulfonyl)-6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone?
The canonical SMILES for 1-[7-(2,3-dihydroindol-1-ylsulfonyl)-6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone is CC(=O)N1CCOc2cc(S(=O)(=O)N3CCc4ccccc43)c(C)cc21.
What is the InChIKey of 1-[7-(2,3-dihydroindol-1-ylsulfonyl)-6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone?
The InChIKey is GIKVXHLQNIBWSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O4S/c1-13-11-17-18(25-10-9-20(17)14(2)22)12-19(13)26(23,24)21-8-7-15-5-3-4-6-16(15)21/h3-6,11-12H,7-10H2,1-2H3.
What are the key properties of 1-[7-(2,3-dihydroindol-1-ylsulfonyl)-6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone?
1-[7-(2,3-dihydroindol-1-ylsulfonyl)-6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone has a molecular weight of 372.45 g/mol, XLogP of 2.49, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-(2,3-dihydroindol-1-ylsulfonyl)-6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone is sourced from PubChem (CID 22550759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).