1-(benzylamino)-3-indol-1-ylpropan-2-ol;oxalic acid

C20H22N2O5 — CID 15944840

IUPAC1-(benzylamino)-3-indol-1-ylpropan-2-ol;oxalic acid
SMILESO=C(O)C(=O)O.OC(CNCc1ccccc1)Cn1ccc2ccccc21
InChIInChI=1S/C18H20N2O.C2H2O4/c21-17(13-19-12-15-6-2-1-3-7-15)14-20-11-10-16-8-4-5-9-18(16)20;3-1(4)2(5)6/h1-11,17,19,21H,12-14H2;(H,3,4)(H,5,6)
InChIKeyWVFUWMBPBYMFHA-UHFFFAOYSA-N
MW370.41 g/mol
LogP1.95
Rot. Bonds6

About 1-(benzylamino)-3-indol-1-ylpropan-2-ol;oxalic acid

1-(benzylamino)-3-indol-1-ylpropan-2-ol;oxalic acid (PubChem CID 15944840) has the molecular formula C20H22N2O5 and a molecular weight of 370.41 g/mol. Its IUPAC name is 1-(benzylamino)-3-indol-1-ylpropan-2-ol;oxalic acid.

Molecular Properties

Compound Name1-(benzylamino)-3-indol-1-ylpropan-2-ol;oxalic acid
PubChem CID15944840
Molecular FormulaC20H22N2O5
Molecular Weight370.41 g/mol
Exact Mass370.15
IUPAC Name1-(benzylamino)-3-indol-1-ylpropan-2-ol;oxalic acid
SMILESO=C(O)C(=O)O.OC(CNCc1ccccc1)Cn1ccc2ccccc21
InChIInChI=1S/C18H20N2O.C2H2O4/c21-17(13-19-12-15-6-2-1-3-7-15)14-20-11-10-16-8-4-5-9-18(16)20;3-1(4)2(5)6/h1-11,17,19,21H,12-14H2;(H,3,4)(H,5,6)
InChIKeyWVFUWMBPBYMFHA-UHFFFAOYSA-N
XLogP1.95
TPSA111.79 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 51.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(benzylamino)-3-indol-1-ylpropan-2-ol;oxalic acid?
The IUPAC name of 1-(benzylamino)-3-indol-1-ylpropan-2-ol;oxalic acid (CID 15944840) is 1-(benzylamino)-3-indol-1-ylpropan-2-ol;oxalic acid.
What is the SMILES notation for 1-(benzylamino)-3-indol-1-ylpropan-2-ol;oxalic acid?
The canonical SMILES for 1-(benzylamino)-3-indol-1-ylpropan-2-ol;oxalic acid is O=C(O)C(=O)O.OC(CNCc1ccccc1)Cn1ccc2ccccc21.
What is the InChIKey of 1-(benzylamino)-3-indol-1-ylpropan-2-ol;oxalic acid?
The InChIKey is WVFUWMBPBYMFHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O.C2H2O4/c21-17(13-19-12-15-6-2-1-3-7-15)14-20-11-10-16-8-4-5-9-18(16)20;3-1(4)2(5)6/h1-11,17,19,21H,12-14H2;(H,3,4)(H,5,6).
What are the key properties of 1-(benzylamino)-3-indol-1-ylpropan-2-ol;oxalic acid?
1-(benzylamino)-3-indol-1-ylpropan-2-ol;oxalic acid has a molecular weight of 370.41 g/mol, XLogP of 1.95, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzylamino)-3-indol-1-ylpropan-2-ol;oxalic acid is sourced from PubChem (CID 15944840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).