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

C20H26Cl2FN3O2 — CID 119316395

IUPAC2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[4-(4-chloro-2-fluorobenzoyl)piperazin-1-yl]methanone;hydrochloride
SMILESCl.O=C(c1ccc(Cl)cc1F)N1CCN(C(=O)C2CC3CCCCC3N2)CC1
InChIInChI=1S/C20H25ClFN3O2.ClH/c21-14-5-6-15(16(22)12-14)19(26)24-7-9-25(10-8-24)20(27)18-11-13-3-1-2-4-17(13)23-18;/h5-6,12-13,17-18,23H,1-4,7-11H2;1H
InChIKeyVGVKJLGGPIABCV-UHFFFAOYSA-N
MW430.35 g/mol
LogP3.11
Rot. Bonds2

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

2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[4-(4-chloro-2-fluorobenzoyl)piperazin-1-yl]methanone;hydrochloride (PubChem CID 119316395) has the molecular formula C20H26Cl2FN3O2 and a molecular weight of 430.35 g/mol. Its IUPAC name is 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[4-(4-chloro-2-fluorobenzoyl)piperazin-1-yl]methanone;hydrochloride.

Molecular Properties

Compound Name2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[4-(4-chloro-2-fluorobenzoyl)piperazin-1-yl]methanone;hydrochloride
PubChem CID119316395
Molecular FormulaC20H26Cl2FN3O2
Molecular Weight430.35 g/mol
Exact Mass429.14
IUPAC Name2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[4-(4-chloro-2-fluorobenzoyl)piperazin-1-yl]methanone;hydrochloride
SMILESCl.O=C(c1ccc(Cl)cc1F)N1CCN(C(=O)C2CC3CCCCC3N2)CC1
InChIInChI=1S/C20H25ClFN3O2.ClH/c21-14-5-6-15(16(22)12-14)19(26)24-7-9-25(10-8-24)20(27)18-11-13-3-1-2-4-17(13)23-18;/h5-6,12-13,17-18,23H,1-4,7-11H2;1H
InChIKeyVGVKJLGGPIABCV-UHFFFAOYSA-N
XLogP3.11
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.35
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[4-(2,4-difluorobenzoyl)piperazin-1-yl]methanone
CID 119316312
2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[4-(2,6-difluorobenzoyl)piperazin-1-yl]methanone;hydrochloride
CID 119307949
[4-(4-chloro-2-fluorobenzoyl)piperazin-1-yl]-piperidin-4-ylmethanone;hydrochloride
CID 119316403
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-(thiophene-2-carbonyl)piperazin-1-yl]methanone
CID 119270995
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-(4-methoxybenzoyl)piperazin-1-yl]methanone
CID 119281947
N-[3-chloro-4-(piperidine-1-carbonyl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 119319693
2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[4-(2,2-difluoroethyl)piperazin-1-yl]methanone
CID 119867026
(3-aminopiperidin-1-yl)-(4-chloro-2-fluorophenyl)methanone;hydrochloride
CID 119377764
1-[4-[4-(4-chloro-2-fluorobenzoyl)piperazine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one
CID 166412687
[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]-(4-chloro-2-fluorophenyl)methanone
CID 86813261

Frequently Asked Questions

What is the IUPAC name of 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[4-(4-chloro-2-fluorobenzoyl)piperazin-1-yl]methanone;hydrochloride?
The IUPAC name of 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[4-(4-chloro-2-fluorobenzoyl)piperazin-1-yl]methanone;hydrochloride (CID 119316395) is 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[4-(4-chloro-2-fluorobenzoyl)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-(4-chloro-2-fluorobenzoyl)piperazin-1-yl]methanone;hydrochloride?
The canonical SMILES for 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[4-(4-chloro-2-fluorobenzoyl)piperazin-1-yl]methanone;hydrochloride is Cl.O=C(c1ccc(Cl)cc1F)N1CCN(C(=O)C2CC3CCCCC3N2)CC1.
What is the InChIKey of 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[4-(4-chloro-2-fluorobenzoyl)piperazin-1-yl]methanone;hydrochloride?
The InChIKey is VGVKJLGGPIABCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClFN3O2.ClH/c21-14-5-6-15(16(22)12-14)19(26)24-7-9-25(10-8-24)20(27)18-11-13-3-1-2-4-17(13)23-18;/h5-6,12-13,17-18,23H,1-4,7-11H2;1H.
What are the key properties of 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[4-(4-chloro-2-fluorobenzoyl)piperazin-1-yl]methanone;hydrochloride?
2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[4-(4-chloro-2-fluorobenzoyl)piperazin-1-yl]methanone;hydrochloride has a molecular weight of 430.35 g/mol, XLogP of 3.11, 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-(4-chloro-2-fluorobenzoyl)piperazin-1-yl]methanone;hydrochloride is sourced from PubChem (CID 119316395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).