1-(benzotriazol-1-yl)-3-(2,3,5-trimethylindol-1-yl)propan-2-ol

C20H22N4O — CID 650830

IUPAC1-(benzotriazol-1-yl)-3-(2,3,5-trimethylindol-1-yl)propan-2-ol
SMILESCc1ccc2c(c1)c(C)c(C)n2CC(O)Cn1nnc2ccccc21
InChIInChI=1S/C20H22N4O/c1-13-8-9-19-17(10-13)14(2)15(3)23(19)11-16(25)12-24-20-7-5-4-6-18(20)21-22-24/h4-10,16,25H,11-12H2,1-3H3
InChIKeyODPHLNXTZXLPQZ-UHFFFAOYSA-N
MW334.42 g/mol
LogP3.37
Rot. Bonds4

About 1-(benzotriazol-1-yl)-3-(2,3,5-trimethylindol-1-yl)propan-2-ol

1-(benzotriazol-1-yl)-3-(2,3,5-trimethylindol-1-yl)propan-2-ol (PubChem CID 650830) has the molecular formula C20H22N4O and a molecular weight of 334.42 g/mol. Its IUPAC name is 1-(benzotriazol-1-yl)-3-(2,3,5-trimethylindol-1-yl)propan-2-ol.

Molecular Properties

Compound Name1-(benzotriazol-1-yl)-3-(2,3,5-trimethylindol-1-yl)propan-2-ol
PubChem CID650830
Molecular FormulaC20H22N4O
Molecular Weight334.42 g/mol
Exact Mass334.18
IUPAC Name1-(benzotriazol-1-yl)-3-(2,3,5-trimethylindol-1-yl)propan-2-ol
SMILESCc1ccc2c(c1)c(C)c(C)n2CC(O)Cn1nnc2ccccc21
InChIInChI=1S/C20H22N4O/c1-13-8-9-19-17(10-13)14(2)15(3)23(19)11-16(25)12-24-20-7-5-4-6-18(20)21-22-24/h4-10,16,25H,11-12H2,1-3H3
InChIKeyODPHLNXTZXLPQZ-UHFFFAOYSA-N
XLogP3.37
TPSA55.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(benzotriazol-1-yl)-3-(2,3,5-trimethylindol-1-yl)propan-2-ol?
The IUPAC name of 1-(benzotriazol-1-yl)-3-(2,3,5-trimethylindol-1-yl)propan-2-ol (CID 650830) is 1-(benzotriazol-1-yl)-3-(2,3,5-trimethylindol-1-yl)propan-2-ol.
What is the SMILES notation for 1-(benzotriazol-1-yl)-3-(2,3,5-trimethylindol-1-yl)propan-2-ol?
The canonical SMILES for 1-(benzotriazol-1-yl)-3-(2,3,5-trimethylindol-1-yl)propan-2-ol is Cc1ccc2c(c1)c(C)c(C)n2CC(O)Cn1nnc2ccccc21.
What is the InChIKey of 1-(benzotriazol-1-yl)-3-(2,3,5-trimethylindol-1-yl)propan-2-ol?
The InChIKey is ODPHLNXTZXLPQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O/c1-13-8-9-19-17(10-13)14(2)15(3)23(19)11-16(25)12-24-20-7-5-4-6-18(20)21-22-24/h4-10,16,25H,11-12H2,1-3H3.
What are the key properties of 1-(benzotriazol-1-yl)-3-(2,3,5-trimethylindol-1-yl)propan-2-ol?
1-(benzotriazol-1-yl)-3-(2,3,5-trimethylindol-1-yl)propan-2-ol has a molecular weight of 334.42 g/mol, XLogP of 3.37, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzotriazol-1-yl)-3-(2,3,5-trimethylindol-1-yl)propan-2-ol is sourced from PubChem (CID 650830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).