2-methyl-3-propyl-1H-indole-5-sulfonic acid

C12H15NO3S — CID 50887921

IUPAC2-methyl-3-propyl-1H-indole-5-sulfonic acid
SMILESCCCc1c(C)[nH]c2ccc(S(=O)(=O)O)cc12
InChIInChI=1S/C12H15NO3S/c1-3-4-10-8(2)13-12-6-5-9(7-11(10)12)17(14,15)16/h5-7,13H,3-4H2,1-2H3,(H,14,15,16)
InChIKeyYIUZJEWDDWPHQP-UHFFFAOYSA-N
MW253.32 g/mol
LogP2.68
Rot. Bonds3

About 2-methyl-3-propyl-1H-indole-5-sulfonic acid

2-methyl-3-propyl-1H-indole-5-sulfonic acid (PubChem CID 50887921) has the molecular formula C12H15NO3S and a molecular weight of 253.32 g/mol. Its IUPAC name is 2-methyl-3-propyl-1H-indole-5-sulfonic acid.

Molecular Properties

Compound Name2-methyl-3-propyl-1H-indole-5-sulfonic acid
PubChem CID50887921
Molecular FormulaC12H15NO3S
Molecular Weight253.32 g/mol
Exact Mass253.08
IUPAC Name2-methyl-3-propyl-1H-indole-5-sulfonic acid
SMILESCCCc1c(C)[nH]c2ccc(S(=O)(=O)O)cc12
InChIInChI=1S/C12H15NO3S/c1-3-4-10-8(2)13-12-6-5-9(7-11(10)12)17(14,15)16/h5-7,13H,3-4H2,1-2H3,(H,14,15,16)
InChIKeyYIUZJEWDDWPHQP-UHFFFAOYSA-N
XLogP2.68
TPSA70.16 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.32
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-propyl-1H-indole-5-sulfonic acid?
The IUPAC name of 2-methyl-3-propyl-1H-indole-5-sulfonic acid (CID 50887921) is 2-methyl-3-propyl-1H-indole-5-sulfonic acid.
What is the SMILES notation for 2-methyl-3-propyl-1H-indole-5-sulfonic acid?
The canonical SMILES for 2-methyl-3-propyl-1H-indole-5-sulfonic acid is CCCc1c(C)[nH]c2ccc(S(=O)(=O)O)cc12.
What is the InChIKey of 2-methyl-3-propyl-1H-indole-5-sulfonic acid?
The InChIKey is YIUZJEWDDWPHQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3S/c1-3-4-10-8(2)13-12-6-5-9(7-11(10)12)17(14,15)16/h5-7,13H,3-4H2,1-2H3,(H,14,15,16).
What are the key properties of 2-methyl-3-propyl-1H-indole-5-sulfonic acid?
2-methyl-3-propyl-1H-indole-5-sulfonic acid has a molecular weight of 253.32 g/mol, XLogP of 2.68, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-propyl-1H-indole-5-sulfonic acid is sourced from PubChem (CID 50887921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).