3-[2-methoxy-2-(2H-triazol-4-ylmethyl)butyl]-1H-indole

C16H20N4O — CID 57254669

IUPAC3-[2-methoxy-2-(2H-triazol-4-ylmethyl)butyl]-1H-indole
SMILESCCC(Cc1cn[nH]n1)(Cc1c[nH]c2ccccc12)OC
InChIInChI=1S/C16H20N4O/c1-3-16(21-2,9-13-11-18-20-19-13)8-12-10-17-15-7-5-4-6-14(12)15/h4-7,10-11,17H,3,8-9H2,1-2H3,(H,18,19,20)
InChIKeyKTDKKUOYVONECF-UHFFFAOYSA-N
MW284.36 g/mol
LogP2.87
Rot. Bonds6

About 3-[2-methoxy-2-(2H-triazol-4-ylmethyl)butyl]-1H-indole

3-[2-methoxy-2-(2H-triazol-4-ylmethyl)butyl]-1H-indole (PubChem CID 57254669) has the molecular formula C16H20N4O and a molecular weight of 284.36 g/mol. Its IUPAC name is 3-[2-methoxy-2-(2H-triazol-4-ylmethyl)butyl]-1H-indole.

Molecular Properties

Compound Name3-[2-methoxy-2-(2H-triazol-4-ylmethyl)butyl]-1H-indole
PubChem CID57254669
Molecular FormulaC16H20N4O
Molecular Weight284.36 g/mol
Exact Mass284.16
IUPAC Name3-[2-methoxy-2-(2H-triazol-4-ylmethyl)butyl]-1H-indole
SMILESCCC(Cc1cn[nH]n1)(Cc1c[nH]c2ccccc12)OC
InChIInChI=1S/C16H20N4O/c1-3-16(21-2,9-13-11-18-20-19-13)8-12-10-17-15-7-5-4-6-14(12)15/h4-7,10-11,17H,3,8-9H2,1-2H3,(H,18,19,20)
InChIKeyKTDKKUOYVONECF-UHFFFAOYSA-N
XLogP2.87
TPSA66.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[2-methoxy-2-(2H-triazol-4-ylmethyl)butyl]-1H-indole?
The IUPAC name of 3-[2-methoxy-2-(2H-triazol-4-ylmethyl)butyl]-1H-indole (CID 57254669) is 3-[2-methoxy-2-(2H-triazol-4-ylmethyl)butyl]-1H-indole.
What is the SMILES notation for 3-[2-methoxy-2-(2H-triazol-4-ylmethyl)butyl]-1H-indole?
The canonical SMILES for 3-[2-methoxy-2-(2H-triazol-4-ylmethyl)butyl]-1H-indole is CCC(Cc1cn[nH]n1)(Cc1c[nH]c2ccccc12)OC.
What is the InChIKey of 3-[2-methoxy-2-(2H-triazol-4-ylmethyl)butyl]-1H-indole?
The InChIKey is KTDKKUOYVONECF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O/c1-3-16(21-2,9-13-11-18-20-19-13)8-12-10-17-15-7-5-4-6-14(12)15/h4-7,10-11,17H,3,8-9H2,1-2H3,(H,18,19,20).
What are the key properties of 3-[2-methoxy-2-(2H-triazol-4-ylmethyl)butyl]-1H-indole?
3-[2-methoxy-2-(2H-triazol-4-ylmethyl)butyl]-1H-indole has a molecular weight of 284.36 g/mol, XLogP of 2.87, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-methoxy-2-(2H-triazol-4-ylmethyl)butyl]-1H-indole is sourced from PubChem (CID 57254669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).