(1-pyrrolidin-1-yl-2,3-dihydro-1H-inden-2-yl) methanesulfonate

C14H19NO3S — CID 15611135

IUPAC(1-pyrrolidin-1-yl-2,3-dihydro-1H-inden-2-yl) methanesulfonate
SMILESCS(=O)(=O)OC1Cc2ccccc2C1N1CCCC1
InChIInChI=1S/C14H19NO3S/c1-19(16,17)18-13-10-11-6-2-3-7-12(11)14(13)15-8-4-5-9-15/h2-3,6-7,13-14H,4-5,8-10H2,1H3
InChIKeyLKFKLXPPZNLMPE-UHFFFAOYSA-N
MW281.38 g/mol
LogP1.72
Rot. Bonds3

About (1-pyrrolidin-1-yl-2,3-dihydro-1H-inden-2-yl) methanesulfonate

(1-pyrrolidin-1-yl-2,3-dihydro-1H-inden-2-yl) methanesulfonate (PubChem CID 15611135) has the molecular formula C14H19NO3S and a molecular weight of 281.38 g/mol. Its IUPAC name is (1-pyrrolidin-1-yl-2,3-dihydro-1H-inden-2-yl) methanesulfonate.

Molecular Properties

Compound Name(1-pyrrolidin-1-yl-2,3-dihydro-1H-inden-2-yl) methanesulfonate
PubChem CID15611135
Molecular FormulaC14H19NO3S
Molecular Weight281.38 g/mol
Exact Mass281.11
IUPAC Name(1-pyrrolidin-1-yl-2,3-dihydro-1H-inden-2-yl) methanesulfonate
SMILESCS(=O)(=O)OC1Cc2ccccc2C1N1CCCC1
InChIInChI=1S/C14H19NO3S/c1-19(16,17)18-13-10-11-6-2-3-7-12(11)14(13)15-8-4-5-9-15/h2-3,6-7,13-14H,4-5,8-10H2,1H3
InChIKeyLKFKLXPPZNLMPE-UHFFFAOYSA-N
XLogP1.72
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[(1R,2S)-1-(2-oxopropyl)-2,3-dihydro-1H-inden-2-yl] methanesulfonate
CID 58286683
(1S,2S)-1-pyrrolidin-1-yl-2,3-dihydro-1H-inden-2-ol
CID 14126785
(1-acetamido-2,3-dihydro-1H-inden-2-yl) methanesulfonate
CID 87314664
2-[(1R,2R)-2-methoxy-2,3-dihydro-1H-inden-1-yl]-1,3-dihydroisoindole
CID 141180935
(1-methyl-1,2,3,4-tetrahydronaphthalen-2-yl) methanesulfonate
CID 88682466
[(1S,2S)-1-azaniumyl-2,3-dihydro-1H-inden-2-yl] sulfate
CID 59408283
5-(methyl-methylidene-oxo-λ6-sulfanyl)-2-[[(1S,2S)-2-pyrrolidin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]cyclohexa-1,3-diene-1,3-diol
CID 143950581
(1R,2R)-1-pyrrolidin-1-yl-1,2,3,4-tetrahydronaphthalen-2-ol
CID 14476580
[(1R,2S)-2-phenylcyclopentyl] methanesulfonate
CID 121416459
1-[1-(2-chloro-4-methylsulfonylphenoxy)-2,3-dihydro-1H-inden-2-yl]pyrrolidine
CID 58393893
2-[(1S,2S)-2-methoxy-2,3-dihydro-1H-inden-1-yl]isoindole-1,3-dione
CID 168865064
1-[2-[(3,5-dimethylphenyl)methoxy]-2,3-dihydro-1H-inden-1-yl]piperazine;dihydrochloride
CID 68927068

Frequently Asked Questions

What is the IUPAC name of (1-pyrrolidin-1-yl-2,3-dihydro-1H-inden-2-yl) methanesulfonate?
The IUPAC name of (1-pyrrolidin-1-yl-2,3-dihydro-1H-inden-2-yl) methanesulfonate (CID 15611135) is (1-pyrrolidin-1-yl-2,3-dihydro-1H-inden-2-yl) methanesulfonate.
What is the SMILES notation for (1-pyrrolidin-1-yl-2,3-dihydro-1H-inden-2-yl) methanesulfonate?
The canonical SMILES for (1-pyrrolidin-1-yl-2,3-dihydro-1H-inden-2-yl) methanesulfonate is CS(=O)(=O)OC1Cc2ccccc2C1N1CCCC1.
What is the InChIKey of (1-pyrrolidin-1-yl-2,3-dihydro-1H-inden-2-yl) methanesulfonate?
The InChIKey is LKFKLXPPZNLMPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3S/c1-19(16,17)18-13-10-11-6-2-3-7-12(11)14(13)15-8-4-5-9-15/h2-3,6-7,13-14H,4-5,8-10H2,1H3.
What are the key properties of (1-pyrrolidin-1-yl-2,3-dihydro-1H-inden-2-yl) methanesulfonate?
(1-pyrrolidin-1-yl-2,3-dihydro-1H-inden-2-yl) methanesulfonate has a molecular weight of 281.38 g/mol, XLogP of 1.72, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-pyrrolidin-1-yl-2,3-dihydro-1H-inden-2-yl) methanesulfonate is sourced from PubChem (CID 15611135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).