1-(2,3-dimethylindol-1-yl)-3-(oxolan-2-ylmethylamino)propan-2-ol;oxalic acid

C20H28N2O6 — CID 2939172

IUPAC1-(2,3-dimethylindol-1-yl)-3-(oxolan-2-ylmethylamino)propan-2-ol;oxalic acid
SMILESCc1c(C)n(CC(O)CNCC2CCCO2)c2ccccc12.O=C(O)C(=O)O
InChIInChI=1S/C18H26N2O2.C2H2O4/c1-13-14(2)20(18-8-4-3-7-17(13)18)12-15(21)10-19-11-16-6-5-9-22-16;3-1(4)2(5)6/h3-4,7-8,15-16,19,21H,5-6,9-12H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyRFFUNODYLKJWDX-UHFFFAOYSA-N
MW392.45 g/mol
LogP1.54
Rot. Bonds6

About 1-(2,3-dimethylindol-1-yl)-3-(oxolan-2-ylmethylamino)propan-2-ol;oxalic acid

1-(2,3-dimethylindol-1-yl)-3-(oxolan-2-ylmethylamino)propan-2-ol;oxalic acid (PubChem CID 2939172) has the molecular formula C20H28N2O6 and a molecular weight of 392.45 g/mol. Its IUPAC name is 1-(2,3-dimethylindol-1-yl)-3-(oxolan-2-ylmethylamino)propan-2-ol;oxalic acid.

Molecular Properties

Compound Name1-(2,3-dimethylindol-1-yl)-3-(oxolan-2-ylmethylamino)propan-2-ol;oxalic acid
PubChem CID2939172
Molecular FormulaC20H28N2O6
Molecular Weight392.45 g/mol
Exact Mass392.19
IUPAC Name1-(2,3-dimethylindol-1-yl)-3-(oxolan-2-ylmethylamino)propan-2-ol;oxalic acid
SMILESCc1c(C)n(CC(O)CNCC2CCCO2)c2ccccc12.O=C(O)C(=O)O
InChIInChI=1S/C18H26N2O2.C2H2O4/c1-13-14(2)20(18-8-4-3-7-17(13)18)12-15(21)10-19-11-16-6-5-9-22-16;3-1(4)2(5)6/h3-4,7-8,15-16,19,21H,5-6,9-12H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyRFFUNODYLKJWDX-UHFFFAOYSA-N
XLogP1.54
TPSA121.02 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.45
LogP ≤ 51.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dimethylindol-1-yl)-3-(oxolan-2-ylmethylamino)propan-2-ol;oxalic acid?
The IUPAC name of 1-(2,3-dimethylindol-1-yl)-3-(oxolan-2-ylmethylamino)propan-2-ol;oxalic acid (CID 2939172) is 1-(2,3-dimethylindol-1-yl)-3-(oxolan-2-ylmethylamino)propan-2-ol;oxalic acid.
What is the SMILES notation for 1-(2,3-dimethylindol-1-yl)-3-(oxolan-2-ylmethylamino)propan-2-ol;oxalic acid?
The canonical SMILES for 1-(2,3-dimethylindol-1-yl)-3-(oxolan-2-ylmethylamino)propan-2-ol;oxalic acid is Cc1c(C)n(CC(O)CNCC2CCCO2)c2ccccc12.O=C(O)C(=O)O.
What is the InChIKey of 1-(2,3-dimethylindol-1-yl)-3-(oxolan-2-ylmethylamino)propan-2-ol;oxalic acid?
The InChIKey is RFFUNODYLKJWDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O2.C2H2O4/c1-13-14(2)20(18-8-4-3-7-17(13)18)12-15(21)10-19-11-16-6-5-9-22-16;3-1(4)2(5)6/h3-4,7-8,15-16,19,21H,5-6,9-12H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of 1-(2,3-dimethylindol-1-yl)-3-(oxolan-2-ylmethylamino)propan-2-ol;oxalic acid?
1-(2,3-dimethylindol-1-yl)-3-(oxolan-2-ylmethylamino)propan-2-ol;oxalic acid has a molecular weight of 392.45 g/mol, XLogP of 1.54, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dimethylindol-1-yl)-3-(oxolan-2-ylmethylamino)propan-2-ol;oxalic acid is sourced from PubChem (CID 2939172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).