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

C20H30N2O3 — CID 72837204

IUPAC2,3-dihydro-1H-inden-5-yl-[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]methanone
SMILESCOCCN(C)C[C@@H]1CN(C(=O)c2ccc3c(c2)CCC3)C[C@@H]1CO
InChIInChI=1S/C20H30N2O3/c1-21(8-9-25-2)11-18-12-22(13-19(18)14-23)20(24)17-7-6-15-4-3-5-16(15)10-17/h6-7,10,18-19,23H,3-5,8-9,11-14H2,1-2H3/t18-,19-/m1/s1
InChIKeyGMIHFEYCXFMJET-RTBURBONSA-N
MW346.47 g/mol
LogP1.43
Rot. Bonds7

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

2,3-dihydro-1H-inden-5-yl-[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]methanone (PubChem CID 72837204) has the molecular formula C20H30N2O3 and a molecular weight of 346.47 g/mol. Its IUPAC name is 2,3-dihydro-1H-inden-5-yl-[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name2,3-dihydro-1H-inden-5-yl-[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]methanone
PubChem CID72837204
Molecular FormulaC20H30N2O3
Molecular Weight346.47 g/mol
Exact Mass346.23
IUPAC Name2,3-dihydro-1H-inden-5-yl-[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]methanone
SMILESCOCCN(C)C[C@@H]1CN(C(=O)c2ccc3c(c2)CCC3)C[C@@H]1CO
InChIInChI=1S/C20H30N2O3/c1-21(8-9-25-2)11-18-12-22(13-19(18)14-23)20(24)17-7-6-15-4-3-5-16(15)10-17/h6-7,10,18-19,23H,3-5,8-9,11-14H2,1-2H3/t18-,19-/m1/s1
InChIKeyGMIHFEYCXFMJET-RTBURBONSA-N
XLogP1.43
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 51.43
H-Bond Donors ≤ 51
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-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]methanone?
The IUPAC name of 2,3-dihydro-1H-inden-5-yl-[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]methanone (CID 72837204) is 2,3-dihydro-1H-inden-5-yl-[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]methanone.
What is the SMILES notation for 2,3-dihydro-1H-inden-5-yl-[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]methanone?
The canonical SMILES for 2,3-dihydro-1H-inden-5-yl-[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]methanone is COCCN(C)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-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]methanone?
The InChIKey is GMIHFEYCXFMJET-RTBURBONSA-N. The full InChI is InChI=1S/C20H30N2O3/c1-21(8-9-25-2)11-18-12-22(13-19(18)14-23)20(24)17-7-6-15-4-3-5-16(15)10-17/h6-7,10,18-19,23H,3-5,8-9,11-14H2,1-2H3/t18-,19-/m1/s1.
What are the key properties of 2,3-dihydro-1H-inden-5-yl-[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]methanone?
2,3-dihydro-1H-inden-5-yl-[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]methanone has a molecular weight of 346.47 g/mol, XLogP of 1.43, 7 rotatable bonds, 1 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-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 72837204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).