methyl (3S)-1-cyclopropylsulfonyl-2,3-dihydroindole-3-carboxylate

C13H15NO4S — CID 99816652

IUPACmethyl (3S)-1-cyclopropylsulfonyl-2,3-dihydroindole-3-carboxylate
SMILESCOC(=O)[C@@H]1CN(S(=O)(=O)C2CC2)c2ccccc21
InChIInChI=1S/C13H15NO4S/c1-18-13(15)11-8-14(19(16,17)9-6-7-9)12-5-3-2-4-10(11)12/h2-5,9,11H,6-8H2,1H3/t11-/m1/s1
InChIKeyVGHSZHJTWRVBHF-LLVKDONJSA-N
MW281.33 g/mol
LogP1.26
Rot. Bonds3

About methyl (3S)-1-cyclopropylsulfonyl-2,3-dihydroindole-3-carboxylate

methyl (3S)-1-cyclopropylsulfonyl-2,3-dihydroindole-3-carboxylate (PubChem CID 99816652) has the molecular formula C13H15NO4S and a molecular weight of 281.33 g/mol. Its IUPAC name is methyl (3S)-1-cyclopropylsulfonyl-2,3-dihydroindole-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S)-1-cyclopropylsulfonyl-2,3-dihydroindole-3-carboxylate
PubChem CID99816652
Molecular FormulaC13H15NO4S
Molecular Weight281.33 g/mol
Exact Mass281.07
IUPAC Namemethyl (3S)-1-cyclopropylsulfonyl-2,3-dihydroindole-3-carboxylate
SMILESCOC(=O)[C@@H]1CN(S(=O)(=O)C2CC2)c2ccccc21
InChIInChI=1S/C13H15NO4S/c1-18-13(15)11-8-14(19(16,17)9-6-7-9)12-5-3-2-4-10(11)12/h2-5,9,11H,6-8H2,1H3/t11-/m1/s1
InChIKeyVGHSZHJTWRVBHF-LLVKDONJSA-N
XLogP1.26
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.33
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (3S)-1-(1-phenylpyrazol-3-yl)sulfonyl-2,3-dihydroindole-3-carboxylate
CID 170021848
methyl (4R)-1-methyl-3,4-dihydro-2H-quinoline-4-carboxylate
CID 125044320
1-methylsulfonyl-2,3-dihydroindole-3-carboxamide
CID 166050469
methyl (2R,4S)-2-butyl-1-methyl-3,4-dihydro-2H-quinoline-4-carboxylate
CID 10515573
methyl 1-(2,2,2-trifluoroacetyl)-3,4-dihydro-2H-quinoline-4-carboxylate
CID 615024
methyl 1-(2,3,4-trifluorobenzoyl)-2,3-dihydroindole-3-carboxylate
CID 75377070
methyl 4-[(3-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate
CID 60534669
methyl (7S)-bicyclo[4.2.0]octa-1,3,5-triene-7-carboxylate
CID 124511173
methyl 2-(2-methylpiperidin-1-yl)sulfonyl-3,4-dihydro-1H-isoquinoline-4-carboxylate
CID 166246366
2-(1-cyclopentylsulfonyl-2,3-dihydroindol-3-yl)ethanamine
CID 105361384
(3S)-1-(4-ethoxyphenyl)sulfonyl-2,3-dihydroindole-3-carboxylic acid
CID 95632088
1-(oxolan-3-ylsulfonyl)-3,4-dihydro-2H-quinoline-4-carboxylic acid
CID 167838955

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-1-cyclopropylsulfonyl-2,3-dihydroindole-3-carboxylate?
The IUPAC name of methyl (3S)-1-cyclopropylsulfonyl-2,3-dihydroindole-3-carboxylate (CID 99816652) is methyl (3S)-1-cyclopropylsulfonyl-2,3-dihydroindole-3-carboxylate.
What is the SMILES notation for methyl (3S)-1-cyclopropylsulfonyl-2,3-dihydroindole-3-carboxylate?
The canonical SMILES for methyl (3S)-1-cyclopropylsulfonyl-2,3-dihydroindole-3-carboxylate is COC(=O)[C@@H]1CN(S(=O)(=O)C2CC2)c2ccccc21.
What is the InChIKey of methyl (3S)-1-cyclopropylsulfonyl-2,3-dihydroindole-3-carboxylate?
The InChIKey is VGHSZHJTWRVBHF-LLVKDONJSA-N. The full InChI is InChI=1S/C13H15NO4S/c1-18-13(15)11-8-14(19(16,17)9-6-7-9)12-5-3-2-4-10(11)12/h2-5,9,11H,6-8H2,1H3/t11-/m1/s1.
What are the key properties of methyl (3S)-1-cyclopropylsulfonyl-2,3-dihydroindole-3-carboxylate?
methyl (3S)-1-cyclopropylsulfonyl-2,3-dihydroindole-3-carboxylate has a molecular weight of 281.33 g/mol, XLogP of 1.26, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-1-cyclopropylsulfonyl-2,3-dihydroindole-3-carboxylate is sourced from PubChem (CID 99816652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).