methyl 2-[6-(2,3-dihydroindol-1-ylsulfonyl)-3-oxo-1,4-benzoxazin-4-yl]acetate

C19H18N2O6S — CID 20914076

IUPACmethyl 2-[6-(2,3-dihydroindol-1-ylsulfonyl)-3-oxo-1,4-benzoxazin-4-yl]acetate
SMILESCOC(=O)CN1C(=O)COc2ccc(S(=O)(=O)N3CCc4ccccc43)cc21
InChIInChI=1S/C19H18N2O6S/c1-26-19(23)11-20-16-10-14(6-7-17(16)27-12-18(20)22)28(24,25)21-9-8-13-4-2-3-5-15(13)21/h2-7,10H,8-9,11-12H2,1H3
InChIKeyQFMHUOFXBXZPAK-UHFFFAOYSA-N
MW402.43 g/mol
LogP1.34
Rot. Bonds4

About methyl 2-[6-(2,3-dihydroindol-1-ylsulfonyl)-3-oxo-1,4-benzoxazin-4-yl]acetate

methyl 2-[6-(2,3-dihydroindol-1-ylsulfonyl)-3-oxo-1,4-benzoxazin-4-yl]acetate (PubChem CID 20914076) has the molecular formula C19H18N2O6S and a molecular weight of 402.43 g/mol. Its IUPAC name is methyl 2-[6-(2,3-dihydroindol-1-ylsulfonyl)-3-oxo-1,4-benzoxazin-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[6-(2,3-dihydroindol-1-ylsulfonyl)-3-oxo-1,4-benzoxazin-4-yl]acetate
PubChem CID20914076
Molecular FormulaC19H18N2O6S
Molecular Weight402.43 g/mol
Exact Mass402.09
IUPAC Namemethyl 2-[6-(2,3-dihydroindol-1-ylsulfonyl)-3-oxo-1,4-benzoxazin-4-yl]acetate
SMILESCOC(=O)CN1C(=O)COc2ccc(S(=O)(=O)N3CCc4ccccc43)cc21
InChIInChI=1S/C19H18N2O6S/c1-26-19(23)11-20-16-10-14(6-7-17(16)27-12-18(20)22)28(24,25)21-9-8-13-4-2-3-5-15(13)21/h2-7,10H,8-9,11-12H2,1H3
InChIKeyQFMHUOFXBXZPAK-UHFFFAOYSA-N
XLogP1.34
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.43
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 2-[6-(2,3-dihydroindol-1-ylsulfonyl)-3-oxo-1,4-benzoxazin-4-yl]acetate with MolForge

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Related Compounds

methyl 2-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)acetate
CID 3154550
methyl 2-(6-fluoro-3-oxo-1,4-benzoxazin-4-yl)acetate
CID 26434581
5-(2,3-dihydroindol-1-ylsulfonyl)-2-methoxybenzoic acid
CID 832238
methyl 2-[3-oxo-7-(phenylsulfamoyl)-1,4-benzoxazin-4-yl]acetate
CID 126460552
methyl 4-[5-(2,3-dihydroindol-1-ylsulfonyl)-2,3-dihydroindol-1-yl]-4-oxobutanoate
CID 3243580
5-(2,3-dihydroindol-1-ylsulfonyl)-N,N-diethyl-2-methoxybenzamide
CID 33237289
1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-2,3-dihydroindole
CID 46807431
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-5-(2,3-dihydroindol-1-ylsulfonyl)-2-methoxybenzamide
CID 41152863
2-(3-oxo-6-pyrrolidin-1-ylsulfonyl-1,4-benzoxazin-4-yl)-N-propan-2-ylacetamide
CID 20861558
1-(4-methoxy-3-methylphenyl)sulfonyl-2,3-dihydroindole
CID 2226308
1-(3-chloro-4-methoxyphenyl)sulfonyl-2,3-dihydroindole
CID 974280
2-[6-(4-methylpiperidin-1-yl)sulfonyl-3-oxo-1,4-benzoxazin-4-yl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 92697326

Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-(2,3-dihydroindol-1-ylsulfonyl)-3-oxo-1,4-benzoxazin-4-yl]acetate?
The IUPAC name of methyl 2-[6-(2,3-dihydroindol-1-ylsulfonyl)-3-oxo-1,4-benzoxazin-4-yl]acetate (CID 20914076) is methyl 2-[6-(2,3-dihydroindol-1-ylsulfonyl)-3-oxo-1,4-benzoxazin-4-yl]acetate.
What is the SMILES notation for methyl 2-[6-(2,3-dihydroindol-1-ylsulfonyl)-3-oxo-1,4-benzoxazin-4-yl]acetate?
The canonical SMILES for methyl 2-[6-(2,3-dihydroindol-1-ylsulfonyl)-3-oxo-1,4-benzoxazin-4-yl]acetate is COC(=O)CN1C(=O)COc2ccc(S(=O)(=O)N3CCc4ccccc43)cc21.
What is the InChIKey of methyl 2-[6-(2,3-dihydroindol-1-ylsulfonyl)-3-oxo-1,4-benzoxazin-4-yl]acetate?
The InChIKey is QFMHUOFXBXZPAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O6S/c1-26-19(23)11-20-16-10-14(6-7-17(16)27-12-18(20)22)28(24,25)21-9-8-13-4-2-3-5-15(13)21/h2-7,10H,8-9,11-12H2,1H3.
What are the key properties of methyl 2-[6-(2,3-dihydroindol-1-ylsulfonyl)-3-oxo-1,4-benzoxazin-4-yl]acetate?
methyl 2-[6-(2,3-dihydroindol-1-ylsulfonyl)-3-oxo-1,4-benzoxazin-4-yl]acetate has a molecular weight of 402.43 g/mol, XLogP of 1.34, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-(2,3-dihydroindol-1-ylsulfonyl)-3-oxo-1,4-benzoxazin-4-yl]acetate is sourced from PubChem (CID 20914076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).