2,3-dihydro-1H-inden-5-yl-[(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methanone

C19H28N2O3 — CID 70710010

IUPAC2,3-dihydro-1H-inden-5-yl-[(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methanone
SMILESCN(CCO)C[C@@H]1CN(C(=O)c2ccc3c(c2)CCC3)C[C@@H]1CO
InChIInChI=1S/C19H28N2O3/c1-20(7-8-22)10-17-11-21(12-18(17)13-23)19(24)16-6-5-14-3-2-4-15(14)9-16/h5-6,9,17-18,22-23H,2-4,7-8,10-13H2,1H3/t17-,18-/m1/s1
InChIKeyHUSLEHSXAKZEMF-QZTJIDSGSA-N
MW332.44 g/mol
LogP0.78
Rot. Bonds6

About 2,3-dihydro-1H-inden-5-yl-[(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methanone

2,3-dihydro-1H-inden-5-yl-[(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methanone (PubChem CID 70710010) has the molecular formula C19H28N2O3 and a molecular weight of 332.44 g/mol. Its IUPAC name is 2,3-dihydro-1H-inden-5-yl-[(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name2,3-dihydro-1H-inden-5-yl-[(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methanone
PubChem CID70710010
Molecular FormulaC19H28N2O3
Molecular Weight332.44 g/mol
Exact Mass332.21
IUPAC Name2,3-dihydro-1H-inden-5-yl-[(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methanone
SMILESCN(CCO)C[C@@H]1CN(C(=O)c2ccc3c(c2)CCC3)C[C@@H]1CO
InChIInChI=1S/C19H28N2O3/c1-20(7-8-22)10-17-11-21(12-18(17)13-23)19(24)16-6-5-14-3-2-4-15(14)9-16/h5-6,9,17-18,22-23H,2-4,7-8,10-13H2,1H3/t17-,18-/m1/s1
InChIKeyHUSLEHSXAKZEMF-QZTJIDSGSA-N
XLogP0.78
TPSA64.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1H-inden-5-yl-[(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of 2,3-dihydro-1H-inden-5-yl-[(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methanone (CID 70710010) is 2,3-dihydro-1H-inden-5-yl-[(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for 2,3-dihydro-1H-inden-5-yl-[(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for 2,3-dihydro-1H-inden-5-yl-[(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methanone is CN(CCO)C[C@@H]1CN(C(=O)c2ccc3c(c2)CCC3)C[C@@H]1CO.
What is the InChIKey of 2,3-dihydro-1H-inden-5-yl-[(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The InChIKey is HUSLEHSXAKZEMF-QZTJIDSGSA-N. The full InChI is InChI=1S/C19H28N2O3/c1-20(7-8-22)10-17-11-21(12-18(17)13-23)19(24)16-6-5-14-3-2-4-15(14)9-16/h5-6,9,17-18,22-23H,2-4,7-8,10-13H2,1H3/t17-,18-/m1/s1.
What are the key properties of 2,3-dihydro-1H-inden-5-yl-[(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methanone?
2,3-dihydro-1H-inden-5-yl-[(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methanone has a molecular weight of 332.44 g/mol, XLogP of 0.78, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydro-1H-inden-5-yl-[(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 70710010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).