2-[(3-cyclopropylimidazol-4-yl)-hydroxymethyl]-1,3-dihydroindene-2-carbonitrile

C17H17N3O — CID 79124743

IUPAC2-[(3-cyclopropylimidazol-4-yl)-hydroxymethyl]-1,3-dihydroindene-2-carbonitrile
SMILESN#CC1(C(O)c2cncn2C2CC2)Cc2ccccc2C1
InChIInChI=1S/C17H17N3O/c18-10-17(7-12-3-1-2-4-13(12)8-17)16(21)15-9-19-11-20(15)14-5-6-14/h1-4,9,11,14,16,21H,5-8H2
InChIKeyCFSAMXCXNZHPSZ-UHFFFAOYSA-N
MW279.34 g/mol
LogP2.56
Rot. Bonds3

About 2-[(3-cyclopropylimidazol-4-yl)-hydroxymethyl]-1,3-dihydroindene-2-carbonitrile

2-[(3-cyclopropylimidazol-4-yl)-hydroxymethyl]-1,3-dihydroindene-2-carbonitrile (PubChem CID 79124743) has the molecular formula C17H17N3O and a molecular weight of 279.34 g/mol. Its IUPAC name is 2-[(3-cyclopropylimidazol-4-yl)-hydroxymethyl]-1,3-dihydroindene-2-carbonitrile.

Molecular Properties

Compound Name2-[(3-cyclopropylimidazol-4-yl)-hydroxymethyl]-1,3-dihydroindene-2-carbonitrile
PubChem CID79124743
Molecular FormulaC17H17N3O
Molecular Weight279.34 g/mol
Exact Mass279.14
IUPAC Name2-[(3-cyclopropylimidazol-4-yl)-hydroxymethyl]-1,3-dihydroindene-2-carbonitrile
SMILESN#CC1(C(O)c2cncn2C2CC2)Cc2ccccc2C1
InChIInChI=1S/C17H17N3O/c18-10-17(7-12-3-1-2-4-13(12)8-17)16(21)15-9-19-11-20(15)14-5-6-14/h1-4,9,11,14,16,21H,5-8H2
InChIKeyCFSAMXCXNZHPSZ-UHFFFAOYSA-N
XLogP2.56
TPSA61.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-cyclopropylimidazol-4-yl)-hydroxymethyl]-1,3-dihydroindene-2-carbonitrile?
The IUPAC name of 2-[(3-cyclopropylimidazol-4-yl)-hydroxymethyl]-1,3-dihydroindene-2-carbonitrile (CID 79124743) is 2-[(3-cyclopropylimidazol-4-yl)-hydroxymethyl]-1,3-dihydroindene-2-carbonitrile.
What is the SMILES notation for 2-[(3-cyclopropylimidazol-4-yl)-hydroxymethyl]-1,3-dihydroindene-2-carbonitrile?
The canonical SMILES for 2-[(3-cyclopropylimidazol-4-yl)-hydroxymethyl]-1,3-dihydroindene-2-carbonitrile is N#CC1(C(O)c2cncn2C2CC2)Cc2ccccc2C1.
What is the InChIKey of 2-[(3-cyclopropylimidazol-4-yl)-hydroxymethyl]-1,3-dihydroindene-2-carbonitrile?
The InChIKey is CFSAMXCXNZHPSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O/c18-10-17(7-12-3-1-2-4-13(12)8-17)16(21)15-9-19-11-20(15)14-5-6-14/h1-4,9,11,14,16,21H,5-8H2.
What are the key properties of 2-[(3-cyclopropylimidazol-4-yl)-hydroxymethyl]-1,3-dihydroindene-2-carbonitrile?
2-[(3-cyclopropylimidazol-4-yl)-hydroxymethyl]-1,3-dihydroindene-2-carbonitrile has a molecular weight of 279.34 g/mol, XLogP of 2.56, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-cyclopropylimidazol-4-yl)-hydroxymethyl]-1,3-dihydroindene-2-carbonitrile is sourced from PubChem (CID 79124743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).