1,3-benzodioxol-5-yl (2R)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate

C18H17NO6S — CID 8777256

IUPAC1,3-benzodioxol-5-yl (2R)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
SMILESC[C@@H]1Cc2cc(C(=O)Oc3ccc4c(c3)OCO4)ccc2N1S(C)(=O)=O
InChIInChI=1S/C18H17NO6S/c1-11-7-13-8-12(3-5-15(13)19(11)26(2,21)22)18(20)25-14-4-6-16-17(9-14)24-10-23-16/h3-6,8-9,11H,7,10H2,1-2H3/t11-/m1/s1
InChIKeyXKDGRZMYVBXWIZ-LLVKDONJSA-N
MW375.40 g/mol
LogP2.35
Rot. Bonds3

About 1,3-benzodioxol-5-yl (2R)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate

1,3-benzodioxol-5-yl (2R)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate (PubChem CID 8777256) has the molecular formula C18H17NO6S and a molecular weight of 375.40 g/mol. Its IUPAC name is 1,3-benzodioxol-5-yl (2R)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate.

Molecular Properties

Compound Name1,3-benzodioxol-5-yl (2R)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
PubChem CID8777256
Molecular FormulaC18H17NO6S
Molecular Weight375.40 g/mol
Exact Mass375.08
IUPAC Name1,3-benzodioxol-5-yl (2R)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
SMILESC[C@@H]1Cc2cc(C(=O)Oc3ccc4c(c3)OCO4)ccc2N1S(C)(=O)=O
InChIInChI=1S/C18H17NO6S/c1-11-7-13-8-12(3-5-15(13)19(11)26(2,21)22)18(20)25-14-4-6-16-17(9-14)24-10-23-16/h3-6,8-9,11H,7,10H2,1-2H3/t11-/m1/s1
InChIKeyXKDGRZMYVBXWIZ-LLVKDONJSA-N
XLogP2.35
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.40
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(2,6-dimethylphenyl) (2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 8777243
(2,6-dimethylphenyl) (2R)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 8777244
(4-benzamidophenyl) 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 55383877
(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylic acid
CID 7129137
2-oxopropyl (2R)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 9063978
[(2S)-1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] (2R)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 8993127
[2-(dimethylamino)-2-oxoethyl] (2R)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 9064244
(2-methylphenyl)methyl 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 55472400
(2-chlorophenyl)methyl 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 55382011
[2-(dimethylamino)-2-oxo-1-phenylethyl] 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 55393380
1,3-benzodioxol-5-yl 4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
CID 7913415
(4-chlorophenyl)methyl 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 55382144

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-yl (2R)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate?
The IUPAC name of 1,3-benzodioxol-5-yl (2R)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate (CID 8777256) is 1,3-benzodioxol-5-yl (2R)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate.
What is the SMILES notation for 1,3-benzodioxol-5-yl (2R)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate?
The canonical SMILES for 1,3-benzodioxol-5-yl (2R)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate is C[C@@H]1Cc2cc(C(=O)Oc3ccc4c(c3)OCO4)ccc2N1S(C)(=O)=O.
What is the InChIKey of 1,3-benzodioxol-5-yl (2R)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate?
The InChIKey is XKDGRZMYVBXWIZ-LLVKDONJSA-N. The full InChI is InChI=1S/C18H17NO6S/c1-11-7-13-8-12(3-5-15(13)19(11)26(2,21)22)18(20)25-14-4-6-16-17(9-14)24-10-23-16/h3-6,8-9,11H,7,10H2,1-2H3/t11-/m1/s1.
What are the key properties of 1,3-benzodioxol-5-yl (2R)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate?
1,3-benzodioxol-5-yl (2R)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate has a molecular weight of 375.40 g/mol, XLogP of 2.35, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-yl (2R)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate is sourced from PubChem (CID 8777256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).