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

C20H26ClF2N3O2 — CID 119307949

IUPAC2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[4-(2,6-difluorobenzoyl)piperazin-1-yl]methanone;hydrochloride
SMILESCl.O=C(c1c(F)cccc1F)N1CCN(C(=O)C2CC3CCCCC3N2)CC1
InChIInChI=1S/C20H25F2N3O2.ClH/c21-14-5-3-6-15(22)18(14)20(27)25-10-8-24(9-11-25)19(26)17-12-13-4-1-2-7-16(13)23-17;/h3,5-6,13,16-17,23H,1-2,4,7-12H2;1H
InChIKeyYCCGIGZKVCKWNU-UHFFFAOYSA-N
MW413.90 g/mol
LogP2.59
Rot. Bonds2

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

2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[4-(2,6-difluorobenzoyl)piperazin-1-yl]methanone;hydrochloride (PubChem CID 119307949) has the molecular formula C20H26ClF2N3O2 and a molecular weight of 413.90 g/mol. Its IUPAC name is 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[4-(2,6-difluorobenzoyl)piperazin-1-yl]methanone;hydrochloride.

Molecular Properties

Compound Name2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[4-(2,6-difluorobenzoyl)piperazin-1-yl]methanone;hydrochloride
PubChem CID119307949
Molecular FormulaC20H26ClF2N3O2
Molecular Weight413.90 g/mol
Exact Mass413.17
IUPAC Name2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[4-(2,6-difluorobenzoyl)piperazin-1-yl]methanone;hydrochloride
SMILESCl.O=C(c1c(F)cccc1F)N1CCN(C(=O)C2CC3CCCCC3N2)CC1
InChIInChI=1S/C20H25F2N3O2.ClH/c21-14-5-3-6-15(22)18(14)20(27)25-10-8-24(9-11-25)19(26)17-12-13-4-1-2-7-16(13)23-17;/h3,5-6,13,16-17,23H,1-2,4,7-12H2;1H
InChIKeyYCCGIGZKVCKWNU-UHFFFAOYSA-N
XLogP2.59
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.90
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[4-(thiophene-2-carbonyl)piperazin-1-yl]methanone
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2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl(piperidin-1-yl)methanone
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[4-(2,6-difluorobenzoyl)piperazin-1-yl]-(4-hydroxypyrrolidin-2-yl)methanone;hydrochloride
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2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-(4-phenoxypiperidin-1-yl)methanone;hydrochloride
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4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl)-N-(3-methylphenyl)piperazine-1-carboxamide;hydrochloride
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2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-(4-methyl-1,4-diazepan-1-yl)methanone
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2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-(8-bromo-3,4-dihydro-1H-isoquinolin-2-yl)methanone
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Frequently Asked Questions

What is the IUPAC name of 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[4-(2,6-difluorobenzoyl)piperazin-1-yl]methanone;hydrochloride?
The IUPAC name of 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[4-(2,6-difluorobenzoyl)piperazin-1-yl]methanone;hydrochloride (CID 119307949) is 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[4-(2,6-difluorobenzoyl)piperazin-1-yl]methanone;hydrochloride.
What is the SMILES notation for 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[4-(2,6-difluorobenzoyl)piperazin-1-yl]methanone;hydrochloride?
The canonical SMILES for 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[4-(2,6-difluorobenzoyl)piperazin-1-yl]methanone;hydrochloride is Cl.O=C(c1c(F)cccc1F)N1CCN(C(=O)C2CC3CCCCC3N2)CC1.
What is the InChIKey of 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[4-(2,6-difluorobenzoyl)piperazin-1-yl]methanone;hydrochloride?
The InChIKey is YCCGIGZKVCKWNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F2N3O2.ClH/c21-14-5-3-6-15(22)18(14)20(27)25-10-8-24(9-11-25)19(26)17-12-13-4-1-2-7-16(13)23-17;/h3,5-6,13,16-17,23H,1-2,4,7-12H2;1H.
What are the key properties of 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[4-(2,6-difluorobenzoyl)piperazin-1-yl]methanone;hydrochloride?
2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[4-(2,6-difluorobenzoyl)piperazin-1-yl]methanone;hydrochloride has a molecular weight of 413.90 g/mol, XLogP of 2.59, 2 rotatable bonds, 1 hydrogen bond donors, and 3 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-[4-(2,6-difluorobenzoyl)piperazin-1-yl]methanone;hydrochloride is sourced from PubChem (CID 119307949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).