1-(2,3-dimethylindol-1-yl)-3-(4-methoxyanilino)propan-2-ol

C20H24N2O2 — CID 2896322

IUPAC1-(2,3-dimethylindol-1-yl)-3-(4-methoxyanilino)propan-2-ol
SMILESCOc1ccc(NCC(O)Cn2c(C)c(C)c3ccccc32)cc1
InChIInChI=1S/C20H24N2O2/c1-14-15(2)22(20-7-5-4-6-19(14)20)13-17(23)12-21-16-8-10-18(24-3)11-9-16/h4-11,17,21,23H,12-13H2,1-3H3
InChIKeyOOWIWNWBSUGIHK-UHFFFAOYSA-N
MW324.42 g/mol
LogP3.74
Rot. Bonds6

About 1-(2,3-dimethylindol-1-yl)-3-(4-methoxyanilino)propan-2-ol

1-(2,3-dimethylindol-1-yl)-3-(4-methoxyanilino)propan-2-ol (PubChem CID 2896322) has the molecular formula C20H24N2O2 and a molecular weight of 324.42 g/mol. Its IUPAC name is 1-(2,3-dimethylindol-1-yl)-3-(4-methoxyanilino)propan-2-ol.

Molecular Properties

Compound Name1-(2,3-dimethylindol-1-yl)-3-(4-methoxyanilino)propan-2-ol
PubChem CID2896322
Molecular FormulaC20H24N2O2
Molecular Weight324.42 g/mol
Exact Mass324.18
IUPAC Name1-(2,3-dimethylindol-1-yl)-3-(4-methoxyanilino)propan-2-ol
SMILESCOc1ccc(NCC(O)Cn2c(C)c(C)c3ccccc32)cc1
InChIInChI=1S/C20H24N2O2/c1-14-15(2)22(20-7-5-4-6-19(14)20)13-17(23)12-21-16-8-10-18(24-3)11-9-16/h4-11,17,21,23H,12-13H2,1-3H3
InChIKeyOOWIWNWBSUGIHK-UHFFFAOYSA-N
XLogP3.74
TPSA46.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dimethylindol-1-yl)-3-(4-methoxyanilino)propan-2-ol?
The IUPAC name of 1-(2,3-dimethylindol-1-yl)-3-(4-methoxyanilino)propan-2-ol (CID 2896322) is 1-(2,3-dimethylindol-1-yl)-3-(4-methoxyanilino)propan-2-ol.
What is the SMILES notation for 1-(2,3-dimethylindol-1-yl)-3-(4-methoxyanilino)propan-2-ol?
The canonical SMILES for 1-(2,3-dimethylindol-1-yl)-3-(4-methoxyanilino)propan-2-ol is COc1ccc(NCC(O)Cn2c(C)c(C)c3ccccc32)cc1.
What is the InChIKey of 1-(2,3-dimethylindol-1-yl)-3-(4-methoxyanilino)propan-2-ol?
The InChIKey is OOWIWNWBSUGIHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O2/c1-14-15(2)22(20-7-5-4-6-19(14)20)13-17(23)12-21-16-8-10-18(24-3)11-9-16/h4-11,17,21,23H,12-13H2,1-3H3.
What are the key properties of 1-(2,3-dimethylindol-1-yl)-3-(4-methoxyanilino)propan-2-ol?
1-(2,3-dimethylindol-1-yl)-3-(4-methoxyanilino)propan-2-ol has a molecular weight of 324.42 g/mol, XLogP of 3.74, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dimethylindol-1-yl)-3-(4-methoxyanilino)propan-2-ol is sourced from PubChem (CID 2896322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).