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

C19H18N4O — CID 164621160

IUPAC6-(1H-indol-3-yl)-1-(oxolan-3-ylmethyl)benzotriazole
SMILESc1ccc2c(-c3ccc4nnn(CC5CCOC5)c4c3)c[nH]c2c1
InChIInChI=1S/C19H18N4O/c1-2-4-17-15(3-1)16(10-20-17)14-5-6-18-19(9-14)23(22-21-18)11-13-7-8-24-12-13/h1-6,9-10,13,20H,7-8,11-12H2
InChIKeyVUWSQISNVLCMTI-UHFFFAOYSA-N
MW318.38 g/mol
LogP3.62
Rot. Bonds3

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

6-(1H-indol-3-yl)-1-(oxolan-3-ylmethyl)benzotriazole (PubChem CID 164621160) 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-3-ylmethyl)benzotriazole.

Molecular Properties

Compound Name6-(1H-indol-3-yl)-1-(oxolan-3-ylmethyl)benzotriazole
PubChem CID164621160
Molecular FormulaC19H18N4O
Molecular Weight318.38 g/mol
Exact Mass318.15
IUPAC Name6-(1H-indol-3-yl)-1-(oxolan-3-ylmethyl)benzotriazole
SMILESc1ccc2c(-c3ccc4nnn(CC5CCOC5)c4c3)c[nH]c2c1
InChIInChI=1S/C19H18N4O/c1-2-4-17-15(3-1)16(10-20-17)14-5-6-18-19(9-14)23(22-21-18)11-13-7-8-24-12-13/h1-6,9-10,13,20H,7-8,11-12H2
InChIKeyVUWSQISNVLCMTI-UHFFFAOYSA-N
XLogP3.62
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 ≤ 53.62
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-3-ylmethyl)benzotriazole?
The IUPAC name of 6-(1H-indol-3-yl)-1-(oxolan-3-ylmethyl)benzotriazole (CID 164621160) is 6-(1H-indol-3-yl)-1-(oxolan-3-ylmethyl)benzotriazole.
What is the SMILES notation for 6-(1H-indol-3-yl)-1-(oxolan-3-ylmethyl)benzotriazole?
The canonical SMILES for 6-(1H-indol-3-yl)-1-(oxolan-3-ylmethyl)benzotriazole is c1ccc2c(-c3ccc4nnn(CC5CCOC5)c4c3)c[nH]c2c1.
What is the InChIKey of 6-(1H-indol-3-yl)-1-(oxolan-3-ylmethyl)benzotriazole?
The InChIKey is VUWSQISNVLCMTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O/c1-2-4-17-15(3-1)16(10-20-17)14-5-6-18-19(9-14)23(22-21-18)11-13-7-8-24-12-13/h1-6,9-10,13,20H,7-8,11-12H2.
What are the key properties of 6-(1H-indol-3-yl)-1-(oxolan-3-ylmethyl)benzotriazole?
6-(1H-indol-3-yl)-1-(oxolan-3-ylmethyl)benzotriazole has a molecular weight of 318.38 g/mol, XLogP of 3.62, 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-3-ylmethyl)benzotriazole is sourced from PubChem (CID 164621160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).