3-[3-[(dimethylazaniumyl)methyl]-2-methylindol-1-yl]propanoate

C15H20N2O2 — CID 7425476

IUPAC3-[3-[(dimethylazaniumyl)methyl]-2-methylindol-1-yl]propanoate
SMILESCc1c(C[NH+](C)C)c2ccccc2n1CCC(=O)[O-]
InChIInChI=1S/C15H20N2O2/c1-11-13(10-16(2)3)12-6-4-5-7-14(12)17(11)9-8-15(18)19/h4-7H,8-10H2,1-3H3,(H,18,19)
InChIKeySZCHFXKEYLTIKF-UHFFFAOYSA-N
MW260.34 g/mol
LogP-0.27
Rot. Bonds5

About 3-[3-[(dimethylazaniumyl)methyl]-2-methylindol-1-yl]propanoate

3-[3-[(dimethylazaniumyl)methyl]-2-methylindol-1-yl]propanoate (PubChem CID 7425476) has the molecular formula C15H20N2O2 and a molecular weight of 260.34 g/mol. Its IUPAC name is 3-[3-[(dimethylazaniumyl)methyl]-2-methylindol-1-yl]propanoate.

Molecular Properties

Compound Name3-[3-[(dimethylazaniumyl)methyl]-2-methylindol-1-yl]propanoate
PubChem CID7425476
Molecular FormulaC15H20N2O2
Molecular Weight260.34 g/mol
Exact Mass260.15
IUPAC Name3-[3-[(dimethylazaniumyl)methyl]-2-methylindol-1-yl]propanoate
SMILESCc1c(C[NH+](C)C)c2ccccc2n1CCC(=O)[O-]
InChIInChI=1S/C15H20N2O2/c1-11-13(10-16(2)3)12-6-4-5-7-14(12)17(11)9-8-15(18)19/h4-7H,8-10H2,1-3H3,(H,18,19)
InChIKeySZCHFXKEYLTIKF-UHFFFAOYSA-N
XLogP-0.27
TPSA49.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 5-0.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[(dimethylazaniumyl)methyl]-2-methylindol-1-yl]propanoate?
The IUPAC name of 3-[3-[(dimethylazaniumyl)methyl]-2-methylindol-1-yl]propanoate (CID 7425476) is 3-[3-[(dimethylazaniumyl)methyl]-2-methylindol-1-yl]propanoate.
What is the SMILES notation for 3-[3-[(dimethylazaniumyl)methyl]-2-methylindol-1-yl]propanoate?
The canonical SMILES for 3-[3-[(dimethylazaniumyl)methyl]-2-methylindol-1-yl]propanoate is Cc1c(C[NH+](C)C)c2ccccc2n1CCC(=O)[O-].
What is the InChIKey of 3-[3-[(dimethylazaniumyl)methyl]-2-methylindol-1-yl]propanoate?
The InChIKey is SZCHFXKEYLTIKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O2/c1-11-13(10-16(2)3)12-6-4-5-7-14(12)17(11)9-8-15(18)19/h4-7H,8-10H2,1-3H3,(H,18,19).
What are the key properties of 3-[3-[(dimethylazaniumyl)methyl]-2-methylindol-1-yl]propanoate?
3-[3-[(dimethylazaniumyl)methyl]-2-methylindol-1-yl]propanoate has a molecular weight of 260.34 g/mol, XLogP of -0.27, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(dimethylazaniumyl)methyl]-2-methylindol-1-yl]propanoate is sourced from PubChem (CID 7425476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).