1-(2-methylindol-1-yl)propan-2-yl hydrogen sulfate

C12H15NO4S — CID 88819965

IUPAC1-(2-methylindol-1-yl)propan-2-yl hydrogen sulfate
SMILESCc1cc2ccccc2n1CC(C)OS(=O)(=O)O
InChIInChI=1S/C12H15NO4S/c1-9-7-11-5-3-4-6-12(11)13(9)8-10(2)17-18(14,15)16/h3-7,10H,8H2,1-2H3,(H,14,15,16)
InChIKeyZMSYFMGVEGJNSF-UHFFFAOYSA-N
MW269.32 g/mol
LogP2.16
Rot. Bonds4

About 1-(2-methylindol-1-yl)propan-2-yl hydrogen sulfate

1-(2-methylindol-1-yl)propan-2-yl hydrogen sulfate (PubChem CID 88819965) has the molecular formula C12H15NO4S and a molecular weight of 269.32 g/mol. Its IUPAC name is 1-(2-methylindol-1-yl)propan-2-yl hydrogen sulfate.

Molecular Properties

Compound Name1-(2-methylindol-1-yl)propan-2-yl hydrogen sulfate
PubChem CID88819965
Molecular FormulaC12H15NO4S
Molecular Weight269.32 g/mol
Exact Mass269.07
IUPAC Name1-(2-methylindol-1-yl)propan-2-yl hydrogen sulfate
SMILESCc1cc2ccccc2n1CC(C)OS(=O)(=O)O
InChIInChI=1S/C12H15NO4S/c1-9-7-11-5-3-4-6-12(11)13(9)8-10(2)17-18(14,15)16/h3-7,10H,8H2,1-2H3,(H,14,15,16)
InChIKeyZMSYFMGVEGJNSF-UHFFFAOYSA-N
XLogP2.16
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methylindol-1-yl)propan-2-yl hydrogen sulfate?
The IUPAC name of 1-(2-methylindol-1-yl)propan-2-yl hydrogen sulfate (CID 88819965) is 1-(2-methylindol-1-yl)propan-2-yl hydrogen sulfate.
What is the SMILES notation for 1-(2-methylindol-1-yl)propan-2-yl hydrogen sulfate?
The canonical SMILES for 1-(2-methylindol-1-yl)propan-2-yl hydrogen sulfate is Cc1cc2ccccc2n1CC(C)OS(=O)(=O)O.
What is the InChIKey of 1-(2-methylindol-1-yl)propan-2-yl hydrogen sulfate?
The InChIKey is ZMSYFMGVEGJNSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4S/c1-9-7-11-5-3-4-6-12(11)13(9)8-10(2)17-18(14,15)16/h3-7,10H,8H2,1-2H3,(H,14,15,16).
What are the key properties of 1-(2-methylindol-1-yl)propan-2-yl hydrogen sulfate?
1-(2-methylindol-1-yl)propan-2-yl hydrogen sulfate has a molecular weight of 269.32 g/mol, XLogP of 2.16, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylindol-1-yl)propan-2-yl hydrogen sulfate is sourced from PubChem (CID 88819965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).