N-[(3,5-dimethoxyphenyl)methyl]-2-(1H-indol-3-yl)ethanamine;oxalic acid

C21H24N2O6 — CID 24762071

IUPACN-[(3,5-dimethoxyphenyl)methyl]-2-(1H-indol-3-yl)ethanamine;oxalic acid
SMILESCOc1cc(CNCCc2c[nH]c3ccccc23)cc(OC)c1.O=C(O)C(=O)O
InChIInChI=1S/C19H22N2O2.C2H2O4/c1-22-16-9-14(10-17(11-16)23-2)12-20-8-7-15-13-21-19-6-4-3-5-18(15)19;3-1(4)2(5)6/h3-6,9-11,13,20-21H,7-8,12H2,1-2H3;(H,3,4)(H,5,6)
InChIKeySTNQHHCNMOGVLD-UHFFFAOYSA-N
MW400.43 g/mol
LogP2.67
Rot. Bonds7

About N-[(3,5-dimethoxyphenyl)methyl]-2-(1H-indol-3-yl)ethanamine;oxalic acid

N-[(3,5-dimethoxyphenyl)methyl]-2-(1H-indol-3-yl)ethanamine;oxalic acid (PubChem CID 24762071) has the molecular formula C21H24N2O6 and a molecular weight of 400.43 g/mol. Its IUPAC name is N-[(3,5-dimethoxyphenyl)methyl]-2-(1H-indol-3-yl)ethanamine;oxalic acid.

Molecular Properties

Compound NameN-[(3,5-dimethoxyphenyl)methyl]-2-(1H-indol-3-yl)ethanamine;oxalic acid
PubChem CID24762071
Molecular FormulaC21H24N2O6
Molecular Weight400.43 g/mol
Exact Mass400.16
IUPAC NameN-[(3,5-dimethoxyphenyl)methyl]-2-(1H-indol-3-yl)ethanamine;oxalic acid
SMILESCOc1cc(CNCCc2c[nH]c3ccccc23)cc(OC)c1.O=C(O)C(=O)O
InChIInChI=1S/C19H22N2O2.C2H2O4/c1-22-16-9-14(10-17(11-16)23-2)12-20-8-7-15-13-21-19-6-4-3-5-18(15)19;3-1(4)2(5)6/h3-6,9-11,13,20-21H,7-8,12H2,1-2H3;(H,3,4)(H,5,6)
InChIKeySTNQHHCNMOGVLD-UHFFFAOYSA-N
XLogP2.67
TPSA120.88 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 52.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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 N-[(3,5-dimethoxyphenyl)methyl]-2-(1H-indol-3-yl)ethanamine;oxalic acid?
The IUPAC name of N-[(3,5-dimethoxyphenyl)methyl]-2-(1H-indol-3-yl)ethanamine;oxalic acid (CID 24762071) is N-[(3,5-dimethoxyphenyl)methyl]-2-(1H-indol-3-yl)ethanamine;oxalic acid.
What is the SMILES notation for N-[(3,5-dimethoxyphenyl)methyl]-2-(1H-indol-3-yl)ethanamine;oxalic acid?
The canonical SMILES for N-[(3,5-dimethoxyphenyl)methyl]-2-(1H-indol-3-yl)ethanamine;oxalic acid is COc1cc(CNCCc2c[nH]c3ccccc23)cc(OC)c1.O=C(O)C(=O)O.
What is the InChIKey of N-[(3,5-dimethoxyphenyl)methyl]-2-(1H-indol-3-yl)ethanamine;oxalic acid?
The InChIKey is STNQHHCNMOGVLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O2.C2H2O4/c1-22-16-9-14(10-17(11-16)23-2)12-20-8-7-15-13-21-19-6-4-3-5-18(15)19;3-1(4)2(5)6/h3-6,9-11,13,20-21H,7-8,12H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of N-[(3,5-dimethoxyphenyl)methyl]-2-(1H-indol-3-yl)ethanamine;oxalic acid?
N-[(3,5-dimethoxyphenyl)methyl]-2-(1H-indol-3-yl)ethanamine;oxalic acid has a molecular weight of 400.43 g/mol, XLogP of 2.67, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dimethoxyphenyl)methyl]-2-(1H-indol-3-yl)ethanamine;oxalic acid is sourced from PubChem (CID 24762071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).