2-[6-(1H-indol-3-yl)benzotriazol-1-yl]acetic acid

C16H12N4O2 — CID 164611269

IUPAC2-[6-(1H-indol-3-yl)benzotriazol-1-yl]acetic acid
SMILESO=C(O)Cn1nnc2ccc(-c3c[nH]c4ccccc34)cc21
InChIInChI=1S/C16H12N4O2/c21-16(22)9-20-15-7-10(5-6-14(15)18-19-20)12-8-17-13-4-2-1-3-11(12)13/h1-8,17H,9H2,(H,21,22)
InChIKeyZWPOXKWCNIEJHI-UHFFFAOYSA-N
MW292.30 g/mol
LogP2.66
Rot. Bonds3

About 2-[6-(1H-indol-3-yl)benzotriazol-1-yl]acetic acid

2-[6-(1H-indol-3-yl)benzotriazol-1-yl]acetic acid (PubChem CID 164611269) has the molecular formula C16H12N4O2 and a molecular weight of 292.30 g/mol. Its IUPAC name is 2-[6-(1H-indol-3-yl)benzotriazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[6-(1H-indol-3-yl)benzotriazol-1-yl]acetic acid
PubChem CID164611269
Molecular FormulaC16H12N4O2
Molecular Weight292.30 g/mol
Exact Mass292.10
IUPAC Name2-[6-(1H-indol-3-yl)benzotriazol-1-yl]acetic acid
SMILESO=C(O)Cn1nnc2ccc(-c3c[nH]c4ccccc34)cc21
InChIInChI=1S/C16H12N4O2/c21-16(22)9-20-15-7-10(5-6-14(15)18-19-20)12-8-17-13-4-2-1-3-11(12)13/h1-8,17H,9H2,(H,21,22)
InChIKeyZWPOXKWCNIEJHI-UHFFFAOYSA-N
XLogP2.66
TPSA83.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.30
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(1H-indol-3-yl)benzotriazol-1-yl]acetic acid?
The IUPAC name of 2-[6-(1H-indol-3-yl)benzotriazol-1-yl]acetic acid (CID 164611269) is 2-[6-(1H-indol-3-yl)benzotriazol-1-yl]acetic acid.
What is the SMILES notation for 2-[6-(1H-indol-3-yl)benzotriazol-1-yl]acetic acid?
The canonical SMILES for 2-[6-(1H-indol-3-yl)benzotriazol-1-yl]acetic acid is O=C(O)Cn1nnc2ccc(-c3c[nH]c4ccccc34)cc21.
What is the InChIKey of 2-[6-(1H-indol-3-yl)benzotriazol-1-yl]acetic acid?
The InChIKey is ZWPOXKWCNIEJHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4O2/c21-16(22)9-20-15-7-10(5-6-14(15)18-19-20)12-8-17-13-4-2-1-3-11(12)13/h1-8,17H,9H2,(H,21,22).
What are the key properties of 2-[6-(1H-indol-3-yl)benzotriazol-1-yl]acetic acid?
2-[6-(1H-indol-3-yl)benzotriazol-1-yl]acetic acid has a molecular weight of 292.30 g/mol, XLogP of 2.66, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(1H-indol-3-yl)benzotriazol-1-yl]acetic acid is sourced from PubChem (CID 164611269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).