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

C20H27ClN2O2 — CID 45263190

IUPAC[(2S)-1-[(2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl]pyrrolidin-2-yl]-phenylmethanone;hydrochloride
SMILESCl.O=C(c1ccccc1)[C@@H]1CCCN1C(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1
InChIInChI=1S/C20H26N2O2.ClH/c23-19(14-7-2-1-3-8-14)18-11-6-12-22(18)20(24)17-13-15-9-4-5-10-16(15)21-17;/h1-3,7-8,15-18,21H,4-6,9-13H2;1H/t15-,16-,17-,18-;/m0./s1
InChIKeyDFPIYZSLARFZPA-YPFLJBJZSA-N
MW362.90 g/mol
LogP3.20
Rot. Bonds3

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

[(2S)-1-[(2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl]pyrrolidin-2-yl]-phenylmethanone;hydrochloride (PubChem CID 45263190) has the molecular formula C20H27ClN2O2 and a molecular weight of 362.90 g/mol. Its IUPAC name is [(2S)-1-[(2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl]pyrrolidin-2-yl]-phenylmethanone;hydrochloride.

Molecular Properties

Compound Name[(2S)-1-[(2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl]pyrrolidin-2-yl]-phenylmethanone;hydrochloride
PubChem CID45263190
Molecular FormulaC20H27ClN2O2
Molecular Weight362.90 g/mol
Exact Mass362.18
IUPAC Name[(2S)-1-[(2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl]pyrrolidin-2-yl]-phenylmethanone;hydrochloride
SMILESCl.O=C(c1ccccc1)[C@@H]1CCCN1C(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1
InChIInChI=1S/C20H26N2O2.ClH/c23-19(14-7-2-1-3-8-14)18-11-6-12-22(18)20(24)17-13-15-9-4-5-10-16(15)21-17;/h1-3,7-8,15-18,21H,4-6,9-13H2;1H/t15-,16-,17-,18-;/m0./s1
InChIKeyDFPIYZSLARFZPA-YPFLJBJZSA-N
XLogP3.20
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.90
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)methanone
CID 43628220
(2-benzoylpyrrolidin-1-yl)-cyclobutylmethanone
CID 110394860
[(2S)-1-[(2S)-2-benzoylpyrrolidine-1-carbonyl]pyrrolidin-2-yl]-phenylmethanone
CID 176902068
2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-(4-phenoxypiperidin-1-yl)methanone;hydrochloride
CID 119290317
1-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-2-carbonyl)piperidine-2-carboxylic acid
CID 66470788
2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[2-(hydroxymethyl)azepan-1-yl]methanone
CID 116634534
1-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-2-carbonyl)pyrrolidine-2-carboxamide
CID 66470363
1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103195404
2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl(piperidin-1-yl)methanone
CID 24693158
(2S)-1-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carbonyl)pyrrolidine-2-carbonitrile
CID 87958450
(2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate
CID 18604834
phenyl 2-benzoylpyrrolidine-1-carboxylate
CID 110357683

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl]pyrrolidin-2-yl]-phenylmethanone;hydrochloride?
The IUPAC name of [(2S)-1-[(2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl]pyrrolidin-2-yl]-phenylmethanone;hydrochloride (CID 45263190) is [(2S)-1-[(2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl]pyrrolidin-2-yl]-phenylmethanone;hydrochloride.
What is the SMILES notation for [(2S)-1-[(2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl]pyrrolidin-2-yl]-phenylmethanone;hydrochloride?
The canonical SMILES for [(2S)-1-[(2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl]pyrrolidin-2-yl]-phenylmethanone;hydrochloride is Cl.O=C(c1ccccc1)[C@@H]1CCCN1C(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1.
What is the InChIKey of [(2S)-1-[(2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl]pyrrolidin-2-yl]-phenylmethanone;hydrochloride?
The InChIKey is DFPIYZSLARFZPA-YPFLJBJZSA-N. The full InChI is InChI=1S/C20H26N2O2.ClH/c23-19(14-7-2-1-3-8-14)18-11-6-12-22(18)20(24)17-13-15-9-4-5-10-16(15)21-17;/h1-3,7-8,15-18,21H,4-6,9-13H2;1H/t15-,16-,17-,18-;/m0./s1.
What are the key properties of [(2S)-1-[(2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl]pyrrolidin-2-yl]-phenylmethanone;hydrochloride?
[(2S)-1-[(2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl]pyrrolidin-2-yl]-phenylmethanone;hydrochloride has a molecular weight of 362.90 g/mol, XLogP of 3.20, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl]pyrrolidin-2-yl]-phenylmethanone;hydrochloride is sourced from PubChem (CID 45263190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).