2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-(6-fluoro-2,3-dihydroindol-1-yl)methanone;hydrochloride

C17H22ClFN2O — CID 119310101

IUPAC2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-(6-fluoro-2,3-dihydroindol-1-yl)methanone;hydrochloride
SMILESCl.O=C(C1CC2CCCCC2N1)N1CCc2ccc(F)cc21
InChIInChI=1S/C17H21FN2O.ClH/c18-13-6-5-11-7-8-20(16(11)10-13)17(21)15-9-12-3-1-2-4-14(12)19-15;/h5-6,10,12,14-15,19H,1-4,7-9H2;1H
InChIKeyCTHQVYGXVBAWDS-UHFFFAOYSA-N
MW324.83 g/mol
LogP3.06
Rot. Bonds1

About 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-(6-fluoro-2,3-dihydroindol-1-yl)methanone;hydrochloride

2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-(6-fluoro-2,3-dihydroindol-1-yl)methanone;hydrochloride (PubChem CID 119310101) has the molecular formula C17H22ClFN2O and a molecular weight of 324.83 g/mol. Its IUPAC name is 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-(6-fluoro-2,3-dihydroindol-1-yl)methanone;hydrochloride.

Molecular Properties

Compound Name2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-(6-fluoro-2,3-dihydroindol-1-yl)methanone;hydrochloride
PubChem CID119310101
Molecular FormulaC17H22ClFN2O
Molecular Weight324.83 g/mol
Exact Mass324.14
IUPAC Name2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-(6-fluoro-2,3-dihydroindol-1-yl)methanone;hydrochloride
SMILESCl.O=C(C1CC2CCCCC2N1)N1CCc2ccc(F)cc21
InChIInChI=1S/C17H21FN2O.ClH/c18-13-6-5-11-7-8-20(16(11)10-13)17(21)15-9-12-3-1-2-4-14(12)19-15;/h5-6,10,12,14-15,19H,1-4,7-9H2;1H
InChIKeyCTHQVYGXVBAWDS-UHFFFAOYSA-N
XLogP3.06
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.83
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(6-fluoro-2,3-dihydroindol-1-yl)-pyrrolidin-2-ylmethanone
CID 113235710
2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[4-(2,4-difluorobenzoyl)piperazin-1-yl]methanone
CID 119316312
6-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)-N-ethyl-2,3-dihydroindole-1-carboxamide;hydrochloride
CID 119333739
3-(6-fluoro-2,3-dihydroindole-1-carbonyl)cyclohexane-1-carboxylic acid
CID 103953312
(2-aminocycloheptyl)-(6-fluoro-2,3-dihydroindol-1-yl)methanone
CID 103810197
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-[4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl)piperazin-1-yl]-1-(2,3-dihydroindol-1-yl)ethanone;dihydrochloride
CID 119857318
2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[3-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]methanone;hydrochloride
CID 119326399
N-(1-acetyl-2,3-dihydroindol-5-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119271734
[2-(aminomethyl)cyclopentyl]-(6-fluoro-2,3-dihydroindol-1-yl)methanone
CID 103822177
(6-fluoro-2,3-dihydroindol-1-yl)-(4-methylpyrrolidin-3-yl)methanone
CID 103822175
(6-fluoro-2,3-dihydroindol-1-yl)-(3-methylpiperidin-1-yl)methanone
CID 103494882

Frequently Asked Questions

What is the IUPAC name of 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-(6-fluoro-2,3-dihydroindol-1-yl)methanone;hydrochloride?
The IUPAC name of 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-(6-fluoro-2,3-dihydroindol-1-yl)methanone;hydrochloride (CID 119310101) is 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-(6-fluoro-2,3-dihydroindol-1-yl)methanone;hydrochloride.
What is the SMILES notation for 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-(6-fluoro-2,3-dihydroindol-1-yl)methanone;hydrochloride?
The canonical SMILES for 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-(6-fluoro-2,3-dihydroindol-1-yl)methanone;hydrochloride is Cl.O=C(C1CC2CCCCC2N1)N1CCc2ccc(F)cc21.
What is the InChIKey of 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-(6-fluoro-2,3-dihydroindol-1-yl)methanone;hydrochloride?
The InChIKey is CTHQVYGXVBAWDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN2O.ClH/c18-13-6-5-11-7-8-20(16(11)10-13)17(21)15-9-12-3-1-2-4-14(12)19-15;/h5-6,10,12,14-15,19H,1-4,7-9H2;1H.
What are the key properties of 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-(6-fluoro-2,3-dihydroindol-1-yl)methanone;hydrochloride?
2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-(6-fluoro-2,3-dihydroindol-1-yl)methanone;hydrochloride has a molecular weight of 324.83 g/mol, XLogP of 3.06, 1 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-(6-fluoro-2,3-dihydroindol-1-yl)methanone;hydrochloride is sourced from PubChem (CID 119310101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).