1-[(2S)-1-[(2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl]pyrrolidin-2-yl]ethanone;hydrochloride

C15H25ClN2O2 — CID 45265681

IUPAC1-[(2S)-1-[(2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl]pyrrolidin-2-yl]ethanone;hydrochloride
SMILESCC(=O)[C@@H]1CCCN1C(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1.Cl
InChIInChI=1S/C15H24N2O2.ClH/c1-10(18)14-7-4-8-17(14)15(19)13-9-11-5-2-3-6-12(11)16-13;/h11-14,16H,2-9H2,1H3;1H/t11-,12-,13-,14-;/m0./s1
InChIKeyYSRZULBPZXJGNV-ZMNOQRQPSA-N
MW300.83 g/mol
LogP1.91
Rot. Bonds2

About 1-[(2S)-1-[(2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl]pyrrolidin-2-yl]ethanone;hydrochloride

1-[(2S)-1-[(2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl]pyrrolidin-2-yl]ethanone;hydrochloride (PubChem CID 45265681) has the molecular formula C15H25ClN2O2 and a molecular weight of 300.83 g/mol. Its IUPAC name is 1-[(2S)-1-[(2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl]pyrrolidin-2-yl]ethanone;hydrochloride.

Molecular Properties

Compound Name1-[(2S)-1-[(2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl]pyrrolidin-2-yl]ethanone;hydrochloride
PubChem CID45265681
Molecular FormulaC15H25ClN2O2
Molecular Weight300.83 g/mol
Exact Mass300.16
IUPAC Name1-[(2S)-1-[(2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl]pyrrolidin-2-yl]ethanone;hydrochloride
SMILESCC(=O)[C@@H]1CCCN1C(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1.Cl
InChIInChI=1S/C15H24N2O2.ClH/c1-10(18)14-7-4-8-17(14)15(19)13-9-11-5-2-3-6-12(11)16-13;/h11-14,16H,2-9H2,1H3;1H/t11-,12-,13-,14-;/m0./s1
InChIKeyYSRZULBPZXJGNV-ZMNOQRQPSA-N
XLogP1.91
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.83
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[(2S)-1-[(2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl]pyrrolidin-2-yl]ethanone;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-1-[(2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl]pyrrolidin-2-yl]ethanone;hydrochloride?
The IUPAC name of 1-[(2S)-1-[(2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl]pyrrolidin-2-yl]ethanone;hydrochloride (CID 45265681) is 1-[(2S)-1-[(2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl]pyrrolidin-2-yl]ethanone;hydrochloride.
What is the SMILES notation for 1-[(2S)-1-[(2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl]pyrrolidin-2-yl]ethanone;hydrochloride?
The canonical SMILES for 1-[(2S)-1-[(2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl]pyrrolidin-2-yl]ethanone;hydrochloride is CC(=O)[C@@H]1CCCN1C(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1.Cl.
What is the InChIKey of 1-[(2S)-1-[(2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl]pyrrolidin-2-yl]ethanone;hydrochloride?
The InChIKey is YSRZULBPZXJGNV-ZMNOQRQPSA-N. The full InChI is InChI=1S/C15H24N2O2.ClH/c1-10(18)14-7-4-8-17(14)15(19)13-9-11-5-2-3-6-12(11)16-13;/h11-14,16H,2-9H2,1H3;1H/t11-,12-,13-,14-;/m0./s1.
What are the key properties of 1-[(2S)-1-[(2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl]pyrrolidin-2-yl]ethanone;hydrochloride?
1-[(2S)-1-[(2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl]pyrrolidin-2-yl]ethanone;hydrochloride has a molecular weight of 300.83 g/mol, XLogP of 1.91, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-1-[(2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl]pyrrolidin-2-yl]ethanone;hydrochloride is sourced from PubChem (CID 45265681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).