methyl (2R)-4-(1-methylsulfonyl-2,3-dihydroindole-5-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylate

C20H20N2O6S — CID 100765130

IUPACmethyl (2R)-4-(1-methylsulfonyl-2,3-dihydroindole-5-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylate
SMILESCOC(=O)[C@H]1CN(C(=O)c2ccc3c(c2)CCN3S(C)(=O)=O)c2ccccc2O1
InChIInChI=1S/C20H20N2O6S/c1-27-20(24)18-12-21(16-5-3-4-6-17(16)28-18)19(23)14-7-8-15-13(11-14)9-10-22(15)29(2,25)26/h3-8,11,18H,9-10,12H2,1-2H3/t18-/m1/s1
InChIKeyJZNRMAGZUUYVRL-GOSISDBHSA-N
MW416.46 g/mol
LogP1.59
Rot. Bonds3

About methyl (2R)-4-(1-methylsulfonyl-2,3-dihydroindole-5-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylate

methyl (2R)-4-(1-methylsulfonyl-2,3-dihydroindole-5-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylate (PubChem CID 100765130) has the molecular formula C20H20N2O6S and a molecular weight of 416.46 g/mol. Its IUPAC name is methyl (2R)-4-(1-methylsulfonyl-2,3-dihydroindole-5-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R)-4-(1-methylsulfonyl-2,3-dihydroindole-5-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylate
PubChem CID100765130
Molecular FormulaC20H20N2O6S
Molecular Weight416.46 g/mol
Exact Mass416.10
IUPAC Namemethyl (2R)-4-(1-methylsulfonyl-2,3-dihydroindole-5-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylate
SMILESCOC(=O)[C@H]1CN(C(=O)c2ccc3c(c2)CCN3S(C)(=O)=O)c2ccccc2O1
InChIInChI=1S/C20H20N2O6S/c1-27-20(24)18-12-21(16-5-3-4-6-17(16)28-18)19(23)14-7-8-15-13(11-14)9-10-22(15)29(2,25)26/h3-8,11,18H,9-10,12H2,1-2H3/t18-/m1/s1
InChIKeyJZNRMAGZUUYVRL-GOSISDBHSA-N
XLogP1.59
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.46
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl (2R)-4-(1-methylsulfonyl-2,3-dihydroindole-5-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylate with MolForge

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Related Compounds

(2S)-N-benzyl-4-(1-methylsulfonyl-2,3-dihydroindole-5-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 100765137
methyl (2R)-4-(3-methoxybenzoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 27316848
methyl (2R)-4-(3-fluoro-4-methylbenzoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 94015147
4-[1-(4-methylphenyl)sulfonyl-2,3-dihydroindole-5-carbonyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133158870
methyl (2R)-4-[3-(ethylsulfonylamino)benzoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 100786077
4-[1-(4-chlorophenyl)sulfonyl-2,3-dihydroindole-5-carbonyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133158862
methyl (2R)-4-(1-methylbenzimidazole-5-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 100775721
methyl (2S)-4-[4-methoxy-3-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 51730221
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
CID 31981968
methyl 4-(3-methyl-1,1-dioxo-4-propyl-1λ6,2,4-benzothiadiazine-7-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 133159007
1-methylsulfonyl-N-phenylmethoxy-2,3-dihydroindole-5-carboxamide
CID 9227621
(1-methylsulfonyl-2,3-dihydroindol-5-yl)-pyrrolidin-1-ylmethanone
CID 4267246

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-4-(1-methylsulfonyl-2,3-dihydroindole-5-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylate?
The IUPAC name of methyl (2R)-4-(1-methylsulfonyl-2,3-dihydroindole-5-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylate (CID 100765130) is methyl (2R)-4-(1-methylsulfonyl-2,3-dihydroindole-5-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylate.
What is the SMILES notation for methyl (2R)-4-(1-methylsulfonyl-2,3-dihydroindole-5-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylate?
The canonical SMILES for methyl (2R)-4-(1-methylsulfonyl-2,3-dihydroindole-5-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylate is COC(=O)[C@H]1CN(C(=O)c2ccc3c(c2)CCN3S(C)(=O)=O)c2ccccc2O1.
What is the InChIKey of methyl (2R)-4-(1-methylsulfonyl-2,3-dihydroindole-5-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylate?
The InChIKey is JZNRMAGZUUYVRL-GOSISDBHSA-N. The full InChI is InChI=1S/C20H20N2O6S/c1-27-20(24)18-12-21(16-5-3-4-6-17(16)28-18)19(23)14-7-8-15-13(11-14)9-10-22(15)29(2,25)26/h3-8,11,18H,9-10,12H2,1-2H3/t18-/m1/s1.
What are the key properties of methyl (2R)-4-(1-methylsulfonyl-2,3-dihydroindole-5-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylate?
methyl (2R)-4-(1-methylsulfonyl-2,3-dihydroindole-5-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylate has a molecular weight of 416.46 g/mol, XLogP of 1.59, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-4-(1-methylsulfonyl-2,3-dihydroindole-5-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylate is sourced from PubChem (CID 100765130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).