3-[2-[5-[3-ethyl-4-[1-(2-methylpropyl)triazol-4-yl]phenyl]triazol-1-yl]ethyl]-1H-indole

C26H29N7 — CID 46902866

IUPAC3-[2-[5-[3-ethyl-4-[1-(2-methylpropyl)triazol-4-yl]phenyl]triazol-1-yl]ethyl]-1H-indole
SMILESCCc1cc(-c2cnnn2CCc2c[nH]c3ccccc23)ccc1-c1cn(CC(C)C)nn1
InChIInChI=1S/C26H29N7/c1-4-19-13-20(9-10-23(19)25-17-32(31-29-25)16-18(2)3)26-15-28-30-33(26)12-11-21-14-27-24-8-6-5-7-22(21)24/h5-10,13-15,17-18,27H,4,11-12,16H2,1-3H3
InChIKeyXYVBXAQIJBOMMZ-UHFFFAOYSA-N
MW439.57 g/mol
LogP5.15
Rot. Bonds8

About 3-[2-[5-[3-ethyl-4-[1-(2-methylpropyl)triazol-4-yl]phenyl]triazol-1-yl]ethyl]-1H-indole

3-[2-[5-[3-ethyl-4-[1-(2-methylpropyl)triazol-4-yl]phenyl]triazol-1-yl]ethyl]-1H-indole (PubChem CID 46902866) has the molecular formula C26H29N7 and a molecular weight of 439.57 g/mol. Its IUPAC name is 3-[2-[5-[3-ethyl-4-[1-(2-methylpropyl)triazol-4-yl]phenyl]triazol-1-yl]ethyl]-1H-indole.

Molecular Properties

Compound Name3-[2-[5-[3-ethyl-4-[1-(2-methylpropyl)triazol-4-yl]phenyl]triazol-1-yl]ethyl]-1H-indole
PubChem CID46902866
Molecular FormulaC26H29N7
Molecular Weight439.57 g/mol
Exact Mass439.25
IUPAC Name3-[2-[5-[3-ethyl-4-[1-(2-methylpropyl)triazol-4-yl]phenyl]triazol-1-yl]ethyl]-1H-indole
SMILESCCc1cc(-c2cnnn2CCc2c[nH]c3ccccc23)ccc1-c1cn(CC(C)C)nn1
InChIInChI=1S/C26H29N7/c1-4-19-13-20(9-10-23(19)25-17-32(31-29-25)16-18(2)3)26-15-28-30-33(26)12-11-21-14-27-24-8-6-5-7-22(21)24/h5-10,13-15,17-18,27H,4,11-12,16H2,1-3H3
InChIKeyXYVBXAQIJBOMMZ-UHFFFAOYSA-N
XLogP5.15
TPSA77.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.57
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[5-[3-ethyl-4-[1-(2-methylpropyl)triazol-4-yl]phenyl]triazol-1-yl]ethyl]-1H-indole?
The IUPAC name of 3-[2-[5-[3-ethyl-4-[1-(2-methylpropyl)triazol-4-yl]phenyl]triazol-1-yl]ethyl]-1H-indole (CID 46902866) is 3-[2-[5-[3-ethyl-4-[1-(2-methylpropyl)triazol-4-yl]phenyl]triazol-1-yl]ethyl]-1H-indole.
What is the SMILES notation for 3-[2-[5-[3-ethyl-4-[1-(2-methylpropyl)triazol-4-yl]phenyl]triazol-1-yl]ethyl]-1H-indole?
The canonical SMILES for 3-[2-[5-[3-ethyl-4-[1-(2-methylpropyl)triazol-4-yl]phenyl]triazol-1-yl]ethyl]-1H-indole is CCc1cc(-c2cnnn2CCc2c[nH]c3ccccc23)ccc1-c1cn(CC(C)C)nn1.
What is the InChIKey of 3-[2-[5-[3-ethyl-4-[1-(2-methylpropyl)triazol-4-yl]phenyl]triazol-1-yl]ethyl]-1H-indole?
The InChIKey is XYVBXAQIJBOMMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N7/c1-4-19-13-20(9-10-23(19)25-17-32(31-29-25)16-18(2)3)26-15-28-30-33(26)12-11-21-14-27-24-8-6-5-7-22(21)24/h5-10,13-15,17-18,27H,4,11-12,16H2,1-3H3.
What are the key properties of 3-[2-[5-[3-ethyl-4-[1-(2-methylpropyl)triazol-4-yl]phenyl]triazol-1-yl]ethyl]-1H-indole?
3-[2-[5-[3-ethyl-4-[1-(2-methylpropyl)triazol-4-yl]phenyl]triazol-1-yl]ethyl]-1H-indole has a molecular weight of 439.57 g/mol, XLogP of 5.15, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[5-[3-ethyl-4-[1-(2-methylpropyl)triazol-4-yl]phenyl]triazol-1-yl]ethyl]-1H-indole is sourced from PubChem (CID 46902866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).