6-(1H-indol-3-yl)-1-(oxolan-2-ylmethyl)benzotriazole

C19H18N4O — CID 164627576

IUPAC6-(1H-indol-3-yl)-1-(oxolan-2-ylmethyl)benzotriazole
SMILESc1ccc2c(-c3ccc4nnn(CC5CCCO5)c4c3)c[nH]c2c1
InChIInChI=1S/C19H18N4O/c1-2-6-17-15(5-1)16(11-20-17)13-7-8-18-19(10-13)23(22-21-18)12-14-4-3-9-24-14/h1-2,5-8,10-11,14,20H,3-4,9,12H2
InChIKeyKYTMIFWYXYDFJY-UHFFFAOYSA-N
MW318.38 g/mol
LogP3.76
Rot. Bonds3

About 6-(1H-indol-3-yl)-1-(oxolan-2-ylmethyl)benzotriazole

6-(1H-indol-3-yl)-1-(oxolan-2-ylmethyl)benzotriazole (PubChem CID 164627576) has the molecular formula C19H18N4O and a molecular weight of 318.38 g/mol. Its IUPAC name is 6-(1H-indol-3-yl)-1-(oxolan-2-ylmethyl)benzotriazole.

Molecular Properties

Compound Name6-(1H-indol-3-yl)-1-(oxolan-2-ylmethyl)benzotriazole
PubChem CID164627576
Molecular FormulaC19H18N4O
Molecular Weight318.38 g/mol
Exact Mass318.15
IUPAC Name6-(1H-indol-3-yl)-1-(oxolan-2-ylmethyl)benzotriazole
SMILESc1ccc2c(-c3ccc4nnn(CC5CCCO5)c4c3)c[nH]c2c1
InChIInChI=1S/C19H18N4O/c1-2-6-17-15(5-1)16(11-20-17)13-7-8-18-19(10-13)23(22-21-18)12-14-4-3-9-24-14/h1-2,5-8,10-11,14,20H,3-4,9,12H2
InChIKeyKYTMIFWYXYDFJY-UHFFFAOYSA-N
XLogP3.76
TPSA55.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(1H-indol-3-yl)-1-(oxolan-2-ylmethyl)benzotriazole?
The IUPAC name of 6-(1H-indol-3-yl)-1-(oxolan-2-ylmethyl)benzotriazole (CID 164627576) is 6-(1H-indol-3-yl)-1-(oxolan-2-ylmethyl)benzotriazole.
What is the SMILES notation for 6-(1H-indol-3-yl)-1-(oxolan-2-ylmethyl)benzotriazole?
The canonical SMILES for 6-(1H-indol-3-yl)-1-(oxolan-2-ylmethyl)benzotriazole is c1ccc2c(-c3ccc4nnn(CC5CCCO5)c4c3)c[nH]c2c1.
What is the InChIKey of 6-(1H-indol-3-yl)-1-(oxolan-2-ylmethyl)benzotriazole?
The InChIKey is KYTMIFWYXYDFJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O/c1-2-6-17-15(5-1)16(11-20-17)13-7-8-18-19(10-13)23(22-21-18)12-14-4-3-9-24-14/h1-2,5-8,10-11,14,20H,3-4,9,12H2.
What are the key properties of 6-(1H-indol-3-yl)-1-(oxolan-2-ylmethyl)benzotriazole?
6-(1H-indol-3-yl)-1-(oxolan-2-ylmethyl)benzotriazole has a molecular weight of 318.38 g/mol, XLogP of 3.76, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1H-indol-3-yl)-1-(oxolan-2-ylmethyl)benzotriazole is sourced from PubChem (CID 164627576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).