methyl 1-benzylsulfonyl-2,3-dihydroindole-5-carboxylate

C17H17NO4S — CID 47019071

IUPACmethyl 1-benzylsulfonyl-2,3-dihydroindole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)CCN2S(=O)(=O)Cc1ccccc1
InChIInChI=1S/C17H17NO4S/c1-22-17(19)15-7-8-16-14(11-15)9-10-18(16)23(20,21)12-13-5-3-2-4-6-13/h2-8,11H,9-10,12H2,1H3
InChIKeyCZRLLISVFNZDHW-UHFFFAOYSA-N
MW331.39 g/mol
LogP2.37
Rot. Bonds4

About methyl 1-benzylsulfonyl-2,3-dihydroindole-5-carboxylate

methyl 1-benzylsulfonyl-2,3-dihydroindole-5-carboxylate (PubChem CID 47019071) has the molecular formula C17H17NO4S and a molecular weight of 331.39 g/mol. Its IUPAC name is methyl 1-benzylsulfonyl-2,3-dihydroindole-5-carboxylate.

Molecular Properties

Compound Namemethyl 1-benzylsulfonyl-2,3-dihydroindole-5-carboxylate
PubChem CID47019071
Molecular FormulaC17H17NO4S
Molecular Weight331.39 g/mol
Exact Mass331.09
IUPAC Namemethyl 1-benzylsulfonyl-2,3-dihydroindole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)CCN2S(=O)(=O)Cc1ccccc1
InChIInChI=1S/C17H17NO4S/c1-22-17(19)15-7-8-16-14(11-15)9-10-18(16)23(20,21)12-13-5-3-2-4-6-13/h2-8,11H,9-10,12H2,1H3
InChIKeyCZRLLISVFNZDHW-UHFFFAOYSA-N
XLogP2.37
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 1-[(2S)-2-methoxypropyl]sulfonyl-2,3-dihydroindole-5-carboxylate
CID 129479747
methyl 1-benzoyl-2,3-dihydroindole-5-carboxylate
CID 10660450
1-methylsulfonyl-N-phenylmethoxy-2,3-dihydroindole-5-carboxamide
CID 9227621
methyl 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonylmethyl)benzoate
CID 46778180
methyl 1-(2,5-dimethylphenyl)sulfonyl-2,3-dihydroindole-5-carboxylate
CID 31756213
methyl 1-(2,3,4-trifluorophenyl)sulfonyl-2,3-dihydroindole-5-carboxylate
CID 31756320
[2-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)-2-oxoethyl] 3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 55373710
methyl 1-[3-[benzyl(methyl)sulfamoyl]-4-methoxybenzoyl]-2,3-dihydroindole-5-carboxylate
CID 55514916
N-benzyl-N-(2-methoxyethyl)-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
CID 46555724
methyl 1-(2-chloro-5-methylsulfonylphenyl)sulfonyl-2,3-dihydroindole-5-carboxylate
CID 55589959
N-benzyl-1-methylsulfonyl-N-propan-2-yl-2,3-dihydroindole-5-carboxamide
CID 51323616
1-[1-(2-methylsulfonylethylsulfonyl)-2,3-dihydroindol-5-yl]ethanone
CID 102662170

Frequently Asked Questions

What is the IUPAC name of methyl 1-benzylsulfonyl-2,3-dihydroindole-5-carboxylate?
The IUPAC name of methyl 1-benzylsulfonyl-2,3-dihydroindole-5-carboxylate (CID 47019071) is methyl 1-benzylsulfonyl-2,3-dihydroindole-5-carboxylate.
What is the SMILES notation for methyl 1-benzylsulfonyl-2,3-dihydroindole-5-carboxylate?
The canonical SMILES for methyl 1-benzylsulfonyl-2,3-dihydroindole-5-carboxylate is COC(=O)c1ccc2c(c1)CCN2S(=O)(=O)Cc1ccccc1.
What is the InChIKey of methyl 1-benzylsulfonyl-2,3-dihydroindole-5-carboxylate?
The InChIKey is CZRLLISVFNZDHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO4S/c1-22-17(19)15-7-8-16-14(11-15)9-10-18(16)23(20,21)12-13-5-3-2-4-6-13/h2-8,11H,9-10,12H2,1H3.
What are the key properties of methyl 1-benzylsulfonyl-2,3-dihydroindole-5-carboxylate?
methyl 1-benzylsulfonyl-2,3-dihydroindole-5-carboxylate has a molecular weight of 331.39 g/mol, XLogP of 2.37, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-benzylsulfonyl-2,3-dihydroindole-5-carboxylate is sourced from PubChem (CID 47019071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).