3-[(1-methylindazol-5-yl)methyl]-4aH-quinolin-2-one

C18H15N3O — CID 172637343

IUPAC3-[(1-methylindazol-5-yl)methyl]-4aH-quinolin-2-one
SMILESCn1ncc2cc(CC3=CC4C=CC=CC4=NC3=O)ccc21
InChIInChI=1S/C18H15N3O/c1-21-17-7-6-12(9-15(17)11-19-21)8-14-10-13-4-2-3-5-16(13)20-18(14)22/h2-7,9-11,13H,8H2,1H3
InChIKeyJAESKOHTOFRXSQ-UHFFFAOYSA-N
MW289.34 g/mol
LogP2.77
Rot. Bonds2

About 3-[(1-methylindazol-5-yl)methyl]-4aH-quinolin-2-one

3-[(1-methylindazol-5-yl)methyl]-4aH-quinolin-2-one (PubChem CID 172637343) has the molecular formula C18H15N3O and a molecular weight of 289.34 g/mol. Its IUPAC name is 3-[(1-methylindazol-5-yl)methyl]-4aH-quinolin-2-one.

Molecular Properties

Compound Name3-[(1-methylindazol-5-yl)methyl]-4aH-quinolin-2-one
PubChem CID172637343
Molecular FormulaC18H15N3O
Molecular Weight289.34 g/mol
Exact Mass289.12
IUPAC Name3-[(1-methylindazol-5-yl)methyl]-4aH-quinolin-2-one
SMILESCn1ncc2cc(CC3=CC4C=CC=CC4=NC3=O)ccc21
InChIInChI=1S/C18H15N3O/c1-21-17-7-6-12(9-15(17)11-19-21)8-14-10-13-4-2-3-5-16(13)20-18(14)22/h2-7,9-11,13H,8H2,1H3
InChIKeyJAESKOHTOFRXSQ-UHFFFAOYSA-N
XLogP2.77
TPSA47.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.34
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(1-methylindazol-5-yl)methyl]-4aH-quinolin-2-one?
The IUPAC name of 3-[(1-methylindazol-5-yl)methyl]-4aH-quinolin-2-one (CID 172637343) is 3-[(1-methylindazol-5-yl)methyl]-4aH-quinolin-2-one.
What is the SMILES notation for 3-[(1-methylindazol-5-yl)methyl]-4aH-quinolin-2-one?
The canonical SMILES for 3-[(1-methylindazol-5-yl)methyl]-4aH-quinolin-2-one is Cn1ncc2cc(CC3=CC4C=CC=CC4=NC3=O)ccc21.
What is the InChIKey of 3-[(1-methylindazol-5-yl)methyl]-4aH-quinolin-2-one?
The InChIKey is JAESKOHTOFRXSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O/c1-21-17-7-6-12(9-15(17)11-19-21)8-14-10-13-4-2-3-5-16(13)20-18(14)22/h2-7,9-11,13H,8H2,1H3.
What are the key properties of 3-[(1-methylindazol-5-yl)methyl]-4aH-quinolin-2-one?
3-[(1-methylindazol-5-yl)methyl]-4aH-quinolin-2-one has a molecular weight of 289.34 g/mol, XLogP of 2.77, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-methylindazol-5-yl)methyl]-4aH-quinolin-2-one is sourced from PubChem (CID 172637343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).