2,3-dihydroindol-1-yl-(1-methylpyrazol-4-yl)methanone

C13H13N3O — CID 844673

IUPAC2,3-dihydroindol-1-yl-(1-methylpyrazol-4-yl)methanone
SMILESCn1cc(C(=O)N2CCc3ccccc32)cn1
InChIInChI=1S/C13H13N3O/c1-15-9-11(8-14-15)13(17)16-7-6-10-4-2-3-5-12(10)16/h2-5,8-9H,6-7H2,1H3
InChIKeyPQLLCYOGQUSCOU-UHFFFAOYSA-N
MW227.27 g/mol
LogP1.62
Rot. Bonds1

About 2,3-dihydroindol-1-yl-(1-methylpyrazol-4-yl)methanone

2,3-dihydroindol-1-yl-(1-methylpyrazol-4-yl)methanone (PubChem CID 844673) has the molecular formula C13H13N3O and a molecular weight of 227.27 g/mol. Its IUPAC name is 2,3-dihydroindol-1-yl-(1-methylpyrazol-4-yl)methanone.

Molecular Properties

Compound Name2,3-dihydroindol-1-yl-(1-methylpyrazol-4-yl)methanone
PubChem CID844673
Molecular FormulaC13H13N3O
Molecular Weight227.27 g/mol
Exact Mass227.11
IUPAC Name2,3-dihydroindol-1-yl-(1-methylpyrazol-4-yl)methanone
SMILESCn1cc(C(=O)N2CCc3ccccc32)cn1
InChIInChI=1S/C13H13N3O/c1-15-9-11(8-14-15)13(17)16-7-6-10-4-2-3-5-12(10)16/h2-5,8-9H,6-7H2,1H3
InChIKeyPQLLCYOGQUSCOU-UHFFFAOYSA-N
XLogP1.62
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.27
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroindol-1-yl-(1-methylpyrazol-4-yl)methanone?
The IUPAC name of 2,3-dihydroindol-1-yl-(1-methylpyrazol-4-yl)methanone (CID 844673) is 2,3-dihydroindol-1-yl-(1-methylpyrazol-4-yl)methanone.
What is the SMILES notation for 2,3-dihydroindol-1-yl-(1-methylpyrazol-4-yl)methanone?
The canonical SMILES for 2,3-dihydroindol-1-yl-(1-methylpyrazol-4-yl)methanone is Cn1cc(C(=O)N2CCc3ccccc32)cn1.
What is the InChIKey of 2,3-dihydroindol-1-yl-(1-methylpyrazol-4-yl)methanone?
The InChIKey is PQLLCYOGQUSCOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O/c1-15-9-11(8-14-15)13(17)16-7-6-10-4-2-3-5-12(10)16/h2-5,8-9H,6-7H2,1H3.
What are the key properties of 2,3-dihydroindol-1-yl-(1-methylpyrazol-4-yl)methanone?
2,3-dihydroindol-1-yl-(1-methylpyrazol-4-yl)methanone has a molecular weight of 227.27 g/mol, XLogP of 1.62, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroindol-1-yl-(1-methylpyrazol-4-yl)methanone is sourced from PubChem (CID 844673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).