1-(1H-benzimidazol-2-ylmethyl)-5-methoxy-2H-indazol-3-one

C16H14N4O2 — CID 10732532

IUPAC1-(1H-benzimidazol-2-ylmethyl)-5-methoxy-2H-indazol-3-one
SMILESCOc1ccc2c(c1)c(=O)[nH]n2Cc1nc2ccccc2[nH]1
InChIInChI=1S/C16H14N4O2/c1-22-10-6-7-14-11(8-10)16(21)19-20(14)9-15-17-12-4-2-3-5-13(12)18-15/h2-8H,9H2,1H3,(H,17,18)(H,19,21)
InChIKeyYHYDCEDCCUXSBY-UHFFFAOYSA-N
MW294.31 g/mol
LogP2.26
Rot. Bonds3

About 1-(1H-benzimidazol-2-ylmethyl)-5-methoxy-2H-indazol-3-one

1-(1H-benzimidazol-2-ylmethyl)-5-methoxy-2H-indazol-3-one (PubChem CID 10732532) has the molecular formula C16H14N4O2 and a molecular weight of 294.31 g/mol. Its IUPAC name is 1-(1H-benzimidazol-2-ylmethyl)-5-methoxy-2H-indazol-3-one.

Molecular Properties

Compound Name1-(1H-benzimidazol-2-ylmethyl)-5-methoxy-2H-indazol-3-one
PubChem CID10732532
Molecular FormulaC16H14N4O2
Molecular Weight294.31 g/mol
Exact Mass294.11
IUPAC Name1-(1H-benzimidazol-2-ylmethyl)-5-methoxy-2H-indazol-3-one
SMILESCOc1ccc2c(c1)c(=O)[nH]n2Cc1nc2ccccc2[nH]1
InChIInChI=1S/C16H14N4O2/c1-22-10-6-7-14-11(8-10)16(21)19-20(14)9-15-17-12-4-2-3-5-13(12)18-15/h2-8H,9H2,1H3,(H,17,18)(H,19,21)
InChIKeyYHYDCEDCCUXSBY-UHFFFAOYSA-N
XLogP2.26
TPSA75.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(1H-benzimidazol-2-ylmethyl)-5-methoxy-2H-indazol-3-one?
The IUPAC name of 1-(1H-benzimidazol-2-ylmethyl)-5-methoxy-2H-indazol-3-one (CID 10732532) is 1-(1H-benzimidazol-2-ylmethyl)-5-methoxy-2H-indazol-3-one.
What is the SMILES notation for 1-(1H-benzimidazol-2-ylmethyl)-5-methoxy-2H-indazol-3-one?
The canonical SMILES for 1-(1H-benzimidazol-2-ylmethyl)-5-methoxy-2H-indazol-3-one is COc1ccc2c(c1)c(=O)[nH]n2Cc1nc2ccccc2[nH]1.
What is the InChIKey of 1-(1H-benzimidazol-2-ylmethyl)-5-methoxy-2H-indazol-3-one?
The InChIKey is YHYDCEDCCUXSBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O2/c1-22-10-6-7-14-11(8-10)16(21)19-20(14)9-15-17-12-4-2-3-5-13(12)18-15/h2-8H,9H2,1H3,(H,17,18)(H,19,21).
What are the key properties of 1-(1H-benzimidazol-2-ylmethyl)-5-methoxy-2H-indazol-3-one?
1-(1H-benzimidazol-2-ylmethyl)-5-methoxy-2H-indazol-3-one has a molecular weight of 294.31 g/mol, XLogP of 2.26, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-benzimidazol-2-ylmethyl)-5-methoxy-2H-indazol-3-one is sourced from PubChem (CID 10732532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).