2-(5-methyl-1H-indol-3-yl)ethyl methanesulfonate

C12H15NO3S — CID 86602334

IUPAC2-(5-methyl-1H-indol-3-yl)ethyl methanesulfonate
SMILESCc1ccc2[nH]cc(CCOS(C)(=O)=O)c2c1
InChIInChI=1S/C12H15NO3S/c1-9-3-4-12-11(7-9)10(8-13-12)5-6-16-17(2,14)15/h3-4,7-8,13H,5-6H2,1-2H3
InChIKeyMYEKTBCBJIKWIY-UHFFFAOYSA-N
MW253.32 g/mol
LogP2.00
Rot. Bonds4

About 2-(5-methyl-1H-indol-3-yl)ethyl methanesulfonate

2-(5-methyl-1H-indol-3-yl)ethyl methanesulfonate (PubChem CID 86602334) has the molecular formula C12H15NO3S and a molecular weight of 253.32 g/mol. Its IUPAC name is 2-(5-methyl-1H-indol-3-yl)ethyl methanesulfonate.

Molecular Properties

Compound Name2-(5-methyl-1H-indol-3-yl)ethyl methanesulfonate
PubChem CID86602334
Molecular FormulaC12H15NO3S
Molecular Weight253.32 g/mol
Exact Mass253.08
IUPAC Name2-(5-methyl-1H-indol-3-yl)ethyl methanesulfonate
SMILESCc1ccc2[nH]cc(CCOS(C)(=O)=O)c2c1
InChIInChI=1S/C12H15NO3S/c1-9-3-4-12-11(7-9)10(8-13-12)5-6-16-17(2,14)15/h3-4,7-8,13H,5-6H2,1-2H3
InChIKeyMYEKTBCBJIKWIY-UHFFFAOYSA-N
XLogP2.00
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.32
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(5-methyl-1H-indol-3-yl)ethyl formate
CID 174764369
3-(3-methoxypropyl)-5-methyl-1H-indole
CID 66596207
N-[2-(5-methyl-1H-indol-3-yl)ethyl]-N-propan-2-ylpropan-2-amine
CID 23815452
2-methoxy-N-[2-(5-methyl-1H-indol-3-yl)ethyl]acetamide
CID 17271899
2-chloro-N-[2-(5-methyl-1H-indol-3-yl)ethyl]acetamide
CID 17339304
2,3,4-trifluoro-N-[2-(5-methyl-1H-indol-3-yl)ethyl]benzenesulfonamide
CID 3776949
4,5-dimethyl-1-[2-(5-methyl-1H-indol-3-yl)ethyl]-3H-pyrrol-2-one
CID 139258716
3-[2-(2,6-dimethylpiperidin-1-yl)ethyl]-5-methyl-1H-indole
CID 19848863
2,6-dimethoxy-N-[2-(5-methyl-1H-indol-3-yl)ethyl]benzamide
CID 17271734
5-chloro-1,3-dimethyl-N-[2-(5-methyl-1H-indol-3-yl)ethyl]pyrazole-4-sulfonamide
CID 5004905
3,5-dimethyl-1H-indole
CID 142943492
N-[2-(5-chloro-1H-indol-3-yl)ethyl]-2,4-dimethylbenzenesulfonamide
CID 113083697

Frequently Asked Questions

What is the IUPAC name of 2-(5-methyl-1H-indol-3-yl)ethyl methanesulfonate?
The IUPAC name of 2-(5-methyl-1H-indol-3-yl)ethyl methanesulfonate (CID 86602334) is 2-(5-methyl-1H-indol-3-yl)ethyl methanesulfonate.
What is the SMILES notation for 2-(5-methyl-1H-indol-3-yl)ethyl methanesulfonate?
The canonical SMILES for 2-(5-methyl-1H-indol-3-yl)ethyl methanesulfonate is Cc1ccc2[nH]cc(CCOS(C)(=O)=O)c2c1.
What is the InChIKey of 2-(5-methyl-1H-indol-3-yl)ethyl methanesulfonate?
The InChIKey is MYEKTBCBJIKWIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3S/c1-9-3-4-12-11(7-9)10(8-13-12)5-6-16-17(2,14)15/h3-4,7-8,13H,5-6H2,1-2H3.
What are the key properties of 2-(5-methyl-1H-indol-3-yl)ethyl methanesulfonate?
2-(5-methyl-1H-indol-3-yl)ethyl methanesulfonate has a molecular weight of 253.32 g/mol, XLogP of 2.00, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methyl-1H-indol-3-yl)ethyl methanesulfonate is sourced from PubChem (CID 86602334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).