2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[3-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]methanone;hydrochloride

C20H28ClFN2O — CID 119326399

IUPAC2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[3-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]methanone;hydrochloride
SMILESCl.O=C(C1CC2CCCCC2N1)N1CCC(Cc2ccc(F)cc2)C1
InChIInChI=1S/C20H27FN2O.ClH/c21-17-7-5-14(6-8-17)11-15-9-10-23(13-15)20(24)19-12-16-3-1-2-4-18(16)22-19;/h5-8,15-16,18-19,22H,1-4,9-13H2;1H
InChIKeyGPSBCYWDDMTCAG-UHFFFAOYSA-N
MW366.91 g/mol
LogP3.56
Rot. Bonds3

About 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[3-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]methanone;hydrochloride

2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[3-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]methanone;hydrochloride (PubChem CID 119326399) has the molecular formula C20H28ClFN2O and a molecular weight of 366.91 g/mol. Its IUPAC name is 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[3-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]methanone;hydrochloride.

Molecular Properties

Compound Name2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[3-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]methanone;hydrochloride
PubChem CID119326399
Molecular FormulaC20H28ClFN2O
Molecular Weight366.91 g/mol
Exact Mass366.19
IUPAC Name2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[3-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]methanone;hydrochloride
SMILESCl.O=C(C1CC2CCCCC2N1)N1CCC(Cc2ccc(F)cc2)C1
InChIInChI=1S/C20H27FN2O.ClH/c21-17-7-5-14(6-8-17)11-15-9-10-23(13-15)20(24)19-12-16-3-1-2-4-18(16)22-19;/h5-8,15-16,18-19,22H,1-4,9-13H2;1H
InChIKeyGPSBCYWDDMTCAG-UHFFFAOYSA-N
XLogP3.56
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.91
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-(3-ethylpyrrolidin-1-yl)methanone;hydrochloride
CID 119345006
1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl)-N-[(4-fluorophenyl)methyl]piperidine-4-carboxamide
CID 119289725
1-[1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl)pyrrolidin-3-yl]-3-(4-fluorophenyl)urea
CID 119310451
2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-(3-ethylpiperidin-1-yl)methanone
CID 43584539
2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[4-(2,4-difluorophenoxy)piperidin-1-yl]methanone;hydrochloride
CID 119296565
2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[4-(2,4-difluorobenzoyl)piperazin-1-yl]methanone
CID 119316312
N-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119320456
[(1R,2R)-2-aminocyclohexyl]-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methanone
CID 59102662
2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-(4-hydroxy-3-methylpiperidin-1-yl)methanone
CID 114678313
2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[3-(diethylamino)pyrrolidin-1-yl]methanone;dihydrochloride
CID 119843254
2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl(piperidin-1-yl)methanone
CID 24693158
2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[4-(2,6-difluorobenzoyl)piperazin-1-yl]methanone;hydrochloride
CID 119307949

Frequently Asked Questions

What is the IUPAC name of 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[3-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]methanone;hydrochloride?
The IUPAC name of 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[3-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]methanone;hydrochloride (CID 119326399) is 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[3-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]methanone;hydrochloride.
What is the SMILES notation for 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[3-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]methanone;hydrochloride?
The canonical SMILES for 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[3-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]methanone;hydrochloride is Cl.O=C(C1CC2CCCCC2N1)N1CCC(Cc2ccc(F)cc2)C1.
What is the InChIKey of 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[3-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]methanone;hydrochloride?
The InChIKey is GPSBCYWDDMTCAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27FN2O.ClH/c21-17-7-5-14(6-8-17)11-15-9-10-23(13-15)20(24)19-12-16-3-1-2-4-18(16)22-19;/h5-8,15-16,18-19,22H,1-4,9-13H2;1H.
What are the key properties of 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[3-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]methanone;hydrochloride?
2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[3-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]methanone;hydrochloride has a molecular weight of 366.91 g/mol, XLogP of 3.56, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[3-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]methanone;hydrochloride is sourced from PubChem (CID 119326399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).