2-(5-methoxy-2-methyl-1H-indol-3-yl)-N-(pyridin-3-ylmethyl)ethanamine;oxalic acid

C20H23N3O5 — CID 25162939

IUPAC2-(5-methoxy-2-methyl-1H-indol-3-yl)-N-(pyridin-3-ylmethyl)ethanamine;oxalic acid
SMILESCOc1ccc2[nH]c(C)c(CCNCc3cccnc3)c2c1.O=C(O)C(=O)O
InChIInChI=1S/C18H21N3O.C2H2O4/c1-13-16(7-9-20-12-14-4-3-8-19-11-14)17-10-15(22-2)5-6-18(17)21-13;3-1(4)2(5)6/h3-6,8,10-11,20-21H,7,9,12H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyOOISLDRDFOBWGK-UHFFFAOYSA-N
MW385.42 g/mol
LogP2.37
Rot. Bonds6

About 2-(5-methoxy-2-methyl-1H-indol-3-yl)-N-(pyridin-3-ylmethyl)ethanamine;oxalic acid

2-(5-methoxy-2-methyl-1H-indol-3-yl)-N-(pyridin-3-ylmethyl)ethanamine;oxalic acid (PubChem CID 25162939) has the molecular formula C20H23N3O5 and a molecular weight of 385.42 g/mol. Its IUPAC name is 2-(5-methoxy-2-methyl-1H-indol-3-yl)-N-(pyridin-3-ylmethyl)ethanamine;oxalic acid.

Molecular Properties

Compound Name2-(5-methoxy-2-methyl-1H-indol-3-yl)-N-(pyridin-3-ylmethyl)ethanamine;oxalic acid
PubChem CID25162939
Molecular FormulaC20H23N3O5
Molecular Weight385.42 g/mol
Exact Mass385.16
IUPAC Name2-(5-methoxy-2-methyl-1H-indol-3-yl)-N-(pyridin-3-ylmethyl)ethanamine;oxalic acid
SMILESCOc1ccc2[nH]c(C)c(CCNCc3cccnc3)c2c1.O=C(O)C(=O)O
InChIInChI=1S/C18H21N3O.C2H2O4/c1-13-16(7-9-20-12-14-4-3-8-19-11-14)17-10-15(22-2)5-6-18(17)21-13;3-1(4)2(5)6/h3-6,8,10-11,20-21H,7,9,12H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyOOISLDRDFOBWGK-UHFFFAOYSA-N
XLogP2.37
TPSA124.54 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 52.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'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-(5-methoxy-2-methyl-1H-indol-3-yl)-N-(pyridin-3-ylmethyl)ethanamine;oxalic acid?
The IUPAC name of 2-(5-methoxy-2-methyl-1H-indol-3-yl)-N-(pyridin-3-ylmethyl)ethanamine;oxalic acid (CID 25162939) is 2-(5-methoxy-2-methyl-1H-indol-3-yl)-N-(pyridin-3-ylmethyl)ethanamine;oxalic acid.
What is the SMILES notation for 2-(5-methoxy-2-methyl-1H-indol-3-yl)-N-(pyridin-3-ylmethyl)ethanamine;oxalic acid?
The canonical SMILES for 2-(5-methoxy-2-methyl-1H-indol-3-yl)-N-(pyridin-3-ylmethyl)ethanamine;oxalic acid is COc1ccc2[nH]c(C)c(CCNCc3cccnc3)c2c1.O=C(O)C(=O)O.
What is the InChIKey of 2-(5-methoxy-2-methyl-1H-indol-3-yl)-N-(pyridin-3-ylmethyl)ethanamine;oxalic acid?
The InChIKey is OOISLDRDFOBWGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O.C2H2O4/c1-13-16(7-9-20-12-14-4-3-8-19-11-14)17-10-15(22-2)5-6-18(17)21-13;3-1(4)2(5)6/h3-6,8,10-11,20-21H,7,9,12H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of 2-(5-methoxy-2-methyl-1H-indol-3-yl)-N-(pyridin-3-ylmethyl)ethanamine;oxalic acid?
2-(5-methoxy-2-methyl-1H-indol-3-yl)-N-(pyridin-3-ylmethyl)ethanamine;oxalic acid has a molecular weight of 385.42 g/mol, XLogP of 2.37, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methoxy-2-methyl-1H-indol-3-yl)-N-(pyridin-3-ylmethyl)ethanamine;oxalic acid is sourced from PubChem (CID 25162939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).