4-[[[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile

C17H19N3O — CID 97031950

IUPAC4-[[[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile
SMILESCc1c(CN[C@@H]2c3ccccc3C[C@H]2O)cc(C#N)n1C
InChIInChI=1S/C17H19N3O/c1-11-13(7-14(9-18)20(11)2)10-19-17-15-6-4-3-5-12(15)8-16(17)21/h3-7,16-17,19,21H,8,10H2,1-2H3/t16-,17-/m1/s1
InChIKeyROLWAWRVKQLBRD-IAGOWNOFSA-N
MW281.36 g/mol
LogP1.95
Rot. Bonds3

About 4-[[[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile

4-[[[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile (PubChem CID 97031950) has the molecular formula C17H19N3O and a molecular weight of 281.36 g/mol. Its IUPAC name is 4-[[[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile.

Molecular Properties

Compound Name4-[[[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile
PubChem CID97031950
Molecular FormulaC17H19N3O
Molecular Weight281.36 g/mol
Exact Mass281.15
IUPAC Name4-[[[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile
SMILESCc1c(CN[C@@H]2c3ccccc3C[C@H]2O)cc(C#N)n1C
InChIInChI=1S/C17H19N3O/c1-11-13(7-14(9-18)20(11)2)10-19-17-15-6-4-3-5-12(15)8-16(17)21/h3-7,16-17,19,21H,8,10H2,1-2H3/t16-,17-/m1/s1
InChIKeyROLWAWRVKQLBRD-IAGOWNOFSA-N
XLogP1.95
TPSA60.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile?
The IUPAC name of 4-[[[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile (CID 97031950) is 4-[[[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile.
What is the SMILES notation for 4-[[[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile?
The canonical SMILES for 4-[[[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile is Cc1c(CN[C@@H]2c3ccccc3C[C@H]2O)cc(C#N)n1C.
What is the InChIKey of 4-[[[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile?
The InChIKey is ROLWAWRVKQLBRD-IAGOWNOFSA-N. The full InChI is InChI=1S/C17H19N3O/c1-11-13(7-14(9-18)20(11)2)10-19-17-15-6-4-3-5-12(15)8-16(17)21/h3-7,16-17,19,21H,8,10H2,1-2H3/t16-,17-/m1/s1.
What are the key properties of 4-[[[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile?
4-[[[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile has a molecular weight of 281.36 g/mol, XLogP of 1.95, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile is sourced from PubChem (CID 97031950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).