2-(2,3-dihydro-1H-inden-2-yl)-1-[(2S)-2-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]ethanone

C21H28N2O3 — CID 10383653

IUPAC2-(2,3-dihydro-1H-inden-2-yl)-1-[(2S)-2-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]ethanone
SMILESO=C([C@@H]1CCCN1C(=O)CC1Cc2ccccc2C1)N1CCC[C@H]1CO
InChIInChI=1S/C21H28N2O3/c24-14-18-7-3-9-22(18)21(26)19-8-4-10-23(19)20(25)13-15-11-16-5-1-2-6-17(16)12-15/h1-2,5-6,15,18-19,24H,3-4,7-14H2/t18-,19-/m0/s1
InChIKeyXYIJMSKWRXYKIQ-OALUTQOASA-N
MW356.47 g/mol
LogP1.77
Rot. Bonds4

About 2-(2,3-dihydro-1H-inden-2-yl)-1-[(2S)-2-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]ethanone

2-(2,3-dihydro-1H-inden-2-yl)-1-[(2S)-2-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]ethanone (PubChem CID 10383653) has the molecular formula C21H28N2O3 and a molecular weight of 356.47 g/mol. Its IUPAC name is 2-(2,3-dihydro-1H-inden-2-yl)-1-[(2S)-2-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2,3-dihydro-1H-inden-2-yl)-1-[(2S)-2-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]ethanone
PubChem CID10383653
Molecular FormulaC21H28N2O3
Molecular Weight356.47 g/mol
Exact Mass356.21
IUPAC Name2-(2,3-dihydro-1H-inden-2-yl)-1-[(2S)-2-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]ethanone
SMILESO=C([C@@H]1CCCN1C(=O)CC1Cc2ccccc2C1)N1CCC[C@H]1CO
InChIInChI=1S/C21H28N2O3/c24-14-18-7-3-9-22(18)21(26)19-8-4-10-23(19)20(25)13-15-11-16-5-1-2-6-17(16)12-15/h1-2,5-6,15,18-19,24H,3-4,7-14H2/t18-,19-/m0/s1
InChIKeyXYIJMSKWRXYKIQ-OALUTQOASA-N
XLogP1.77
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1H-inden-2-yl)-1-[(2S)-2-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(2,3-dihydro-1H-inden-2-yl)-1-[(2S)-2-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]ethanone (CID 10383653) is 2-(2,3-dihydro-1H-inden-2-yl)-1-[(2S)-2-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(2,3-dihydro-1H-inden-2-yl)-1-[(2S)-2-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(2,3-dihydro-1H-inden-2-yl)-1-[(2S)-2-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]ethanone is O=C([C@@H]1CCCN1C(=O)CC1Cc2ccccc2C1)N1CCC[C@H]1CO.
What is the InChIKey of 2-(2,3-dihydro-1H-inden-2-yl)-1-[(2S)-2-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]ethanone?
The InChIKey is XYIJMSKWRXYKIQ-OALUTQOASA-N. The full InChI is InChI=1S/C21H28N2O3/c24-14-18-7-3-9-22(18)21(26)19-8-4-10-23(19)20(25)13-15-11-16-5-1-2-6-17(16)12-15/h1-2,5-6,15,18-19,24H,3-4,7-14H2/t18-,19-/m0/s1.
What are the key properties of 2-(2,3-dihydro-1H-inden-2-yl)-1-[(2S)-2-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]ethanone?
2-(2,3-dihydro-1H-inden-2-yl)-1-[(2S)-2-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]ethanone has a molecular weight of 356.47 g/mol, XLogP of 1.77, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1H-inden-2-yl)-1-[(2S)-2-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 10383653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).