hexane;1-methyl-5-(1-methylpyrazol-4-yl)-2,3-dihydroindole

C19H29N3 — CID 145091683

IUPAChexane;1-methyl-5-(1-methylpyrazol-4-yl)-2,3-dihydroindole
SMILESCCCCCC.CN1CCc2cc(-c3cnn(C)c3)ccc21
InChIInChI=1S/C13H15N3.C6H14/c1-15-6-5-11-7-10(3-4-13(11)15)12-8-14-16(2)9-12;1-3-5-6-4-2/h3-4,7-9H,5-6H2,1-2H3;3-6H2,1-2H3
InChIKeyVGRQMZINKZXDOQ-UHFFFAOYSA-N
MW299.46 g/mol
LogP4.67
Rot. Bonds4

About hexane;1-methyl-5-(1-methylpyrazol-4-yl)-2,3-dihydroindole

hexane;1-methyl-5-(1-methylpyrazol-4-yl)-2,3-dihydroindole (PubChem CID 145091683) has the molecular formula C19H29N3 and a molecular weight of 299.46 g/mol. Its IUPAC name is hexane;1-methyl-5-(1-methylpyrazol-4-yl)-2,3-dihydroindole.

Molecular Properties

Compound Namehexane;1-methyl-5-(1-methylpyrazol-4-yl)-2,3-dihydroindole
PubChem CID145091683
Molecular FormulaC19H29N3
Molecular Weight299.46 g/mol
Exact Mass299.24
IUPAC Namehexane;1-methyl-5-(1-methylpyrazol-4-yl)-2,3-dihydroindole
SMILESCCCCCC.CN1CCc2cc(-c3cnn(C)c3)ccc21
InChIInChI=1S/C13H15N3.C6H14/c1-15-6-5-11-7-10(3-4-13(11)15)12-8-14-16(2)9-12;1-3-5-6-4-2/h3-4,7-9H,5-6H2,1-2H3;3-6H2,1-2H3
InChIKeyVGRQMZINKZXDOQ-UHFFFAOYSA-N
XLogP4.67
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.46
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of hexane;1-methyl-5-(1-methylpyrazol-4-yl)-2,3-dihydroindole?
The IUPAC name of hexane;1-methyl-5-(1-methylpyrazol-4-yl)-2,3-dihydroindole (CID 145091683) is hexane;1-methyl-5-(1-methylpyrazol-4-yl)-2,3-dihydroindole.
What is the SMILES notation for hexane;1-methyl-5-(1-methylpyrazol-4-yl)-2,3-dihydroindole?
The canonical SMILES for hexane;1-methyl-5-(1-methylpyrazol-4-yl)-2,3-dihydroindole is CCCCCC.CN1CCc2cc(-c3cnn(C)c3)ccc21.
What is the InChIKey of hexane;1-methyl-5-(1-methylpyrazol-4-yl)-2,3-dihydroindole?
The InChIKey is VGRQMZINKZXDOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3.C6H14/c1-15-6-5-11-7-10(3-4-13(11)15)12-8-14-16(2)9-12;1-3-5-6-4-2/h3-4,7-9H,5-6H2,1-2H3;3-6H2,1-2H3.
What are the key properties of hexane;1-methyl-5-(1-methylpyrazol-4-yl)-2,3-dihydroindole?
hexane;1-methyl-5-(1-methylpyrazol-4-yl)-2,3-dihydroindole has a molecular weight of 299.46 g/mol, XLogP of 4.67, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexane;1-methyl-5-(1-methylpyrazol-4-yl)-2,3-dihydroindole is sourced from PubChem (CID 145091683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).