4-[5-(1H-inden-5-yl)-6-propan-2-yl-2-pyridinyl]-2-methylbut-3-yn-2-ol

C22H23NO — CID 162246976

IUPAC4-[5-(1H-inden-5-yl)-6-propan-2-yl-2-pyridinyl]-2-methylbut-3-yn-2-ol
SMILESCC(C)c1nc(C#CC(C)(C)O)ccc1-c1ccc2c(c1)C=CC2
InChIInChI=1S/C22H23NO/c1-15(2)21-20(11-10-19(23-21)12-13-22(3,4)24)18-9-8-16-6-5-7-17(16)14-18/h5,7-11,14-15,24H,6H2,1-4H3
InChIKeyALUUHVQJBVQFGK-UHFFFAOYSA-N
MW317.43 g/mol
LogP4.56
Rot. Bonds2

About 4-[5-(1H-inden-5-yl)-6-propan-2-yl-2-pyridinyl]-2-methylbut-3-yn-2-ol

4-[5-(1H-inden-5-yl)-6-propan-2-yl-2-pyridinyl]-2-methylbut-3-yn-2-ol (PubChem CID 162246976) has the molecular formula C22H23NO and a molecular weight of 317.43 g/mol. Its IUPAC name is 4-[5-(1H-inden-5-yl)-6-propan-2-yl-2-pyridinyl]-2-methylbut-3-yn-2-ol.

Molecular Properties

Compound Name4-[5-(1H-inden-5-yl)-6-propan-2-yl-2-pyridinyl]-2-methylbut-3-yn-2-ol
PubChem CID162246976
Molecular FormulaC22H23NO
Molecular Weight317.43 g/mol
Exact Mass317.18
IUPAC Name4-[5-(1H-inden-5-yl)-6-propan-2-yl-2-pyridinyl]-2-methylbut-3-yn-2-ol
SMILESCC(C)c1nc(C#CC(C)(C)O)ccc1-c1ccc2c(c1)C=CC2
InChIInChI=1S/C22H23NO/c1-15(2)21-20(11-10-19(23-21)12-13-22(3,4)24)18-9-8-16-6-5-7-17(16)14-18/h5,7-11,14-15,24H,6H2,1-4H3
InChIKeyALUUHVQJBVQFGK-UHFFFAOYSA-N
XLogP4.56
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(1H-inden-5-yl)-6-propan-2-yl-2-pyridinyl]-2-methylbut-3-yn-2-ol?
The IUPAC name of 4-[5-(1H-inden-5-yl)-6-propan-2-yl-2-pyridinyl]-2-methylbut-3-yn-2-ol (CID 162246976) is 4-[5-(1H-inden-5-yl)-6-propan-2-yl-2-pyridinyl]-2-methylbut-3-yn-2-ol.
What is the SMILES notation for 4-[5-(1H-inden-5-yl)-6-propan-2-yl-2-pyridinyl]-2-methylbut-3-yn-2-ol?
The canonical SMILES for 4-[5-(1H-inden-5-yl)-6-propan-2-yl-2-pyridinyl]-2-methylbut-3-yn-2-ol is CC(C)c1nc(C#CC(C)(C)O)ccc1-c1ccc2c(c1)C=CC2.
What is the InChIKey of 4-[5-(1H-inden-5-yl)-6-propan-2-yl-2-pyridinyl]-2-methylbut-3-yn-2-ol?
The InChIKey is ALUUHVQJBVQFGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO/c1-15(2)21-20(11-10-19(23-21)12-13-22(3,4)24)18-9-8-16-6-5-7-17(16)14-18/h5,7-11,14-15,24H,6H2,1-4H3.
What are the key properties of 4-[5-(1H-inden-5-yl)-6-propan-2-yl-2-pyridinyl]-2-methylbut-3-yn-2-ol?
4-[5-(1H-inden-5-yl)-6-propan-2-yl-2-pyridinyl]-2-methylbut-3-yn-2-ol has a molecular weight of 317.43 g/mol, XLogP of 4.56, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(1H-inden-5-yl)-6-propan-2-yl-2-pyridinyl]-2-methylbut-3-yn-2-ol is sourced from PubChem (CID 162246976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).