6-(1-imidazol-1-ylbutyl)-2,3-dihydroinden-1-one

C16H18N2O — CID 14850679

IUPAC6-(1-imidazol-1-ylbutyl)-2,3-dihydroinden-1-one
SMILESCCCC(c1ccc2c(c1)C(=O)CC2)n1ccnc1
InChIInChI=1S/C16H18N2O/c1-2-3-15(18-9-8-17-11-18)13-5-4-12-6-7-16(19)14(12)10-13/h4-5,8-11,15H,2-3,6-7H2,1H3
InChIKeyKVDCWCMUYKGNIH-UHFFFAOYSA-N
MW254.33 g/mol
LogP3.40
Rot. Bonds4

About 6-(1-imidazol-1-ylbutyl)-2,3-dihydroinden-1-one

6-(1-imidazol-1-ylbutyl)-2,3-dihydroinden-1-one (PubChem CID 14850679) has the molecular formula C16H18N2O and a molecular weight of 254.33 g/mol. Its IUPAC name is 6-(1-imidazol-1-ylbutyl)-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name6-(1-imidazol-1-ylbutyl)-2,3-dihydroinden-1-one
PubChem CID14850679
Molecular FormulaC16H18N2O
Molecular Weight254.33 g/mol
Exact Mass254.14
IUPAC Name6-(1-imidazol-1-ylbutyl)-2,3-dihydroinden-1-one
SMILESCCCC(c1ccc2c(c1)C(=O)CC2)n1ccnc1
InChIInChI=1S/C16H18N2O/c1-2-3-15(18-9-8-17-11-18)13-5-4-12-6-7-16(19)14(12)10-13/h4-5,8-11,15H,2-3,6-7H2,1H3
InChIKeyKVDCWCMUYKGNIH-UHFFFAOYSA-N
XLogP3.40
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-(1-imidazol-1-ylbutyl)-2,3-dihydroinden-1-one?
The IUPAC name of 6-(1-imidazol-1-ylbutyl)-2,3-dihydroinden-1-one (CID 14850679) is 6-(1-imidazol-1-ylbutyl)-2,3-dihydroinden-1-one.
What is the SMILES notation for 6-(1-imidazol-1-ylbutyl)-2,3-dihydroinden-1-one?
The canonical SMILES for 6-(1-imidazol-1-ylbutyl)-2,3-dihydroinden-1-one is CCCC(c1ccc2c(c1)C(=O)CC2)n1ccnc1.
What is the InChIKey of 6-(1-imidazol-1-ylbutyl)-2,3-dihydroinden-1-one?
The InChIKey is KVDCWCMUYKGNIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O/c1-2-3-15(18-9-8-17-11-18)13-5-4-12-6-7-16(19)14(12)10-13/h4-5,8-11,15H,2-3,6-7H2,1H3.
What are the key properties of 6-(1-imidazol-1-ylbutyl)-2,3-dihydroinden-1-one?
6-(1-imidazol-1-ylbutyl)-2,3-dihydroinden-1-one has a molecular weight of 254.33 g/mol, XLogP of 3.40, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-imidazol-1-ylbutyl)-2,3-dihydroinden-1-one is sourced from PubChem (CID 14850679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).