3-[2-ethoxy-2-methyl-3-(triazol-1-yl)propyl]-1H-indole

C16H20N4O — CID 56987413

IUPAC3-[2-ethoxy-2-methyl-3-(triazol-1-yl)propyl]-1H-indole
SMILESCCOC(C)(Cc1c[nH]c2ccccc12)Cn1ccnn1
InChIInChI=1S/C16H20N4O/c1-3-21-16(2,12-20-9-8-18-19-20)10-13-11-17-15-7-5-4-6-14(13)15/h4-9,11,17H,3,10,12H2,1-2H3
InChIKeyXISXRTJGRKCOKA-UHFFFAOYSA-N
MW284.36 g/mol
LogP2.80
Rot. Bonds6

About 3-[2-ethoxy-2-methyl-3-(triazol-1-yl)propyl]-1H-indole

3-[2-ethoxy-2-methyl-3-(triazol-1-yl)propyl]-1H-indole (PubChem CID 56987413) has the molecular formula C16H20N4O and a molecular weight of 284.36 g/mol. Its IUPAC name is 3-[2-ethoxy-2-methyl-3-(triazol-1-yl)propyl]-1H-indole.

Molecular Properties

Compound Name3-[2-ethoxy-2-methyl-3-(triazol-1-yl)propyl]-1H-indole
PubChem CID56987413
Molecular FormulaC16H20N4O
Molecular Weight284.36 g/mol
Exact Mass284.16
IUPAC Name3-[2-ethoxy-2-methyl-3-(triazol-1-yl)propyl]-1H-indole
SMILESCCOC(C)(Cc1c[nH]c2ccccc12)Cn1ccnn1
InChIInChI=1S/C16H20N4O/c1-3-21-16(2,12-20-9-8-18-19-20)10-13-11-17-15-7-5-4-6-14(13)15/h4-9,11,17H,3,10,12H2,1-2H3
InChIKeyXISXRTJGRKCOKA-UHFFFAOYSA-N
XLogP2.80
TPSA55.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-ethoxy-2-methyl-3-(triazol-1-yl)propyl]-1H-indole?
The IUPAC name of 3-[2-ethoxy-2-methyl-3-(triazol-1-yl)propyl]-1H-indole (CID 56987413) is 3-[2-ethoxy-2-methyl-3-(triazol-1-yl)propyl]-1H-indole.
What is the SMILES notation for 3-[2-ethoxy-2-methyl-3-(triazol-1-yl)propyl]-1H-indole?
The canonical SMILES for 3-[2-ethoxy-2-methyl-3-(triazol-1-yl)propyl]-1H-indole is CCOC(C)(Cc1c[nH]c2ccccc12)Cn1ccnn1.
What is the InChIKey of 3-[2-ethoxy-2-methyl-3-(triazol-1-yl)propyl]-1H-indole?
The InChIKey is XISXRTJGRKCOKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O/c1-3-21-16(2,12-20-9-8-18-19-20)10-13-11-17-15-7-5-4-6-14(13)15/h4-9,11,17H,3,10,12H2,1-2H3.
What are the key properties of 3-[2-ethoxy-2-methyl-3-(triazol-1-yl)propyl]-1H-indole?
3-[2-ethoxy-2-methyl-3-(triazol-1-yl)propyl]-1H-indole has a molecular weight of 284.36 g/mol, XLogP of 2.80, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-ethoxy-2-methyl-3-(triazol-1-yl)propyl]-1H-indole is sourced from PubChem (CID 56987413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).