1-(5-methoxyindol-1-yl)propan-2-yl methanesulfonate

C13H17NO4S — CID 10684389

IUPAC1-(5-methoxyindol-1-yl)propan-2-yl methanesulfonate
SMILESCOc1ccc2c(ccn2CC(C)OS(C)(=O)=O)c1
InChIInChI=1S/C13H17NO4S/c1-10(18-19(3,15)16)9-14-7-6-11-8-12(17-2)4-5-13(11)14/h4-8,10H,9H2,1-3H3
InChIKeyGSBGVSKHKRXSHK-UHFFFAOYSA-N
MW283.35 g/mol
LogP2.01
Rot. Bonds5

About 1-(5-methoxyindol-1-yl)propan-2-yl methanesulfonate

1-(5-methoxyindol-1-yl)propan-2-yl methanesulfonate (PubChem CID 10684389) has the molecular formula C13H17NO4S and a molecular weight of 283.35 g/mol. Its IUPAC name is 1-(5-methoxyindol-1-yl)propan-2-yl methanesulfonate.

Molecular Properties

Compound Name1-(5-methoxyindol-1-yl)propan-2-yl methanesulfonate
PubChem CID10684389
Molecular FormulaC13H17NO4S
Molecular Weight283.35 g/mol
Exact Mass283.09
IUPAC Name1-(5-methoxyindol-1-yl)propan-2-yl methanesulfonate
SMILESCOc1ccc2c(ccn2CC(C)OS(C)(=O)=O)c1
InChIInChI=1S/C13H17NO4S/c1-10(18-19(3,15)16)9-14-7-6-11-8-12(17-2)4-5-13(11)14/h4-8,10H,9H2,1-3H3
InChIKeyGSBGVSKHKRXSHK-UHFFFAOYSA-N
XLogP2.01
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(5-methoxyindol-1-yl)propan-2-yl methanesulfonate?
The IUPAC name of 1-(5-methoxyindol-1-yl)propan-2-yl methanesulfonate (CID 10684389) is 1-(5-methoxyindol-1-yl)propan-2-yl methanesulfonate.
What is the SMILES notation for 1-(5-methoxyindol-1-yl)propan-2-yl methanesulfonate?
The canonical SMILES for 1-(5-methoxyindol-1-yl)propan-2-yl methanesulfonate is COc1ccc2c(ccn2CC(C)OS(C)(=O)=O)c1.
What is the InChIKey of 1-(5-methoxyindol-1-yl)propan-2-yl methanesulfonate?
The InChIKey is GSBGVSKHKRXSHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4S/c1-10(18-19(3,15)16)9-14-7-6-11-8-12(17-2)4-5-13(11)14/h4-8,10H,9H2,1-3H3.
What are the key properties of 1-(5-methoxyindol-1-yl)propan-2-yl methanesulfonate?
1-(5-methoxyindol-1-yl)propan-2-yl methanesulfonate has a molecular weight of 283.35 g/mol, XLogP of 2.01, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-methoxyindol-1-yl)propan-2-yl methanesulfonate is sourced from PubChem (CID 10684389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).