2-(1H-indol-3-yl)-N-[(3-methylphenyl)methyl]ethanamine;oxalic acid

C20H22N2O4 — CID 24746835

IUPAC2-(1H-indol-3-yl)-N-[(3-methylphenyl)methyl]ethanamine;oxalic acid
SMILESCc1cccc(CNCCc2c[nH]c3ccccc23)c1.O=C(O)C(=O)O
InChIInChI=1S/C18H20N2.C2H2O4/c1-14-5-4-6-15(11-14)12-19-10-9-16-13-20-18-8-3-2-7-17(16)18;3-1(4)2(5)6/h2-8,11,13,19-20H,9-10,12H2,1H3;(H,3,4)(H,5,6)
InChIKeyFDMJALUNIGDJSZ-UHFFFAOYSA-N
MW354.41 g/mol
LogP2.96
Rot. Bonds5

About 2-(1H-indol-3-yl)-N-[(3-methylphenyl)methyl]ethanamine;oxalic acid

2-(1H-indol-3-yl)-N-[(3-methylphenyl)methyl]ethanamine;oxalic acid (PubChem CID 24746835) has the molecular formula C20H22N2O4 and a molecular weight of 354.41 g/mol. Its IUPAC name is 2-(1H-indol-3-yl)-N-[(3-methylphenyl)methyl]ethanamine;oxalic acid.

Molecular Properties

Compound Name2-(1H-indol-3-yl)-N-[(3-methylphenyl)methyl]ethanamine;oxalic acid
PubChem CID24746835
Molecular FormulaC20H22N2O4
Molecular Weight354.41 g/mol
Exact Mass354.16
IUPAC Name2-(1H-indol-3-yl)-N-[(3-methylphenyl)methyl]ethanamine;oxalic acid
SMILESCc1cccc(CNCCc2c[nH]c3ccccc23)c1.O=C(O)C(=O)O
InChIInChI=1S/C18H20N2.C2H2O4/c1-14-5-4-6-15(11-14)12-19-10-9-16-13-20-18-8-3-2-7-17(16)18;3-1(4)2(5)6/h2-8,11,13,19-20H,9-10,12H2,1H3;(H,3,4)(H,5,6)
InChIKeyFDMJALUNIGDJSZ-UHFFFAOYSA-N
XLogP2.96
TPSA102.42 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 52.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1H-indol-3-yl)-N-[(3-methylphenyl)methyl]ethanamine;oxalic acid?
The IUPAC name of 2-(1H-indol-3-yl)-N-[(3-methylphenyl)methyl]ethanamine;oxalic acid (CID 24746835) is 2-(1H-indol-3-yl)-N-[(3-methylphenyl)methyl]ethanamine;oxalic acid.
What is the SMILES notation for 2-(1H-indol-3-yl)-N-[(3-methylphenyl)methyl]ethanamine;oxalic acid?
The canonical SMILES for 2-(1H-indol-3-yl)-N-[(3-methylphenyl)methyl]ethanamine;oxalic acid is Cc1cccc(CNCCc2c[nH]c3ccccc23)c1.O=C(O)C(=O)O.
What is the InChIKey of 2-(1H-indol-3-yl)-N-[(3-methylphenyl)methyl]ethanamine;oxalic acid?
The InChIKey is FDMJALUNIGDJSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2.C2H2O4/c1-14-5-4-6-15(11-14)12-19-10-9-16-13-20-18-8-3-2-7-17(16)18;3-1(4)2(5)6/h2-8,11,13,19-20H,9-10,12H2,1H3;(H,3,4)(H,5,6).
What are the key properties of 2-(1H-indol-3-yl)-N-[(3-methylphenyl)methyl]ethanamine;oxalic acid?
2-(1H-indol-3-yl)-N-[(3-methylphenyl)methyl]ethanamine;oxalic acid has a molecular weight of 354.41 g/mol, XLogP of 2.96, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-indol-3-yl)-N-[(3-methylphenyl)methyl]ethanamine;oxalic acid is sourced from PubChem (CID 24746835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).