4-[(3aR,4R,8bR)-2-ethylsulfonyl-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]morpholine;2,2,2-trifluoroacetic acid

C19H25F3N2O5S — CID 155841387

IUPAC4-[(3aR,4R,8bR)-2-ethylsulfonyl-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]morpholine;2,2,2-trifluoroacetic acid
SMILESCCS(=O)(=O)N1C[C@H]2[C@@H](C1)c1ccccc1[C@@H]2N1CCOCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H24N2O3S.C2HF3O2/c1-2-23(20,21)19-11-15-13-5-3-4-6-14(13)17(16(15)12-19)18-7-9-22-10-8-18;3-2(4,5)1(6)7/h3-6,15-17H,2,7-12H2,1H3;(H,6,7)/t15-,16-,17-;/m0./s1
InChIKeyIDDAQBWWQRHDER-FRKSIBALSA-N
MW450.48 g/mol
LogP2.07
Rot. Bonds3

About 4-[(3aR,4R,8bR)-2-ethylsulfonyl-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]morpholine;2,2,2-trifluoroacetic acid

4-[(3aR,4R,8bR)-2-ethylsulfonyl-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]morpholine;2,2,2-trifluoroacetic acid (PubChem CID 155841387) has the molecular formula C19H25F3N2O5S and a molecular weight of 450.48 g/mol. Its IUPAC name is 4-[(3aR,4R,8bR)-2-ethylsulfonyl-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]morpholine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[(3aR,4R,8bR)-2-ethylsulfonyl-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]morpholine;2,2,2-trifluoroacetic acid
PubChem CID155841387
Molecular FormulaC19H25F3N2O5S
Molecular Weight450.48 g/mol
Exact Mass450.14
IUPAC Name4-[(3aR,4R,8bR)-2-ethylsulfonyl-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]morpholine;2,2,2-trifluoroacetic acid
SMILESCCS(=O)(=O)N1C[C@H]2[C@@H](C1)c1ccccc1[C@@H]2N1CCOCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H24N2O3S.C2HF3O2/c1-2-23(20,21)19-11-15-13-5-3-4-6-14(13)17(16(15)12-19)18-7-9-22-10-8-18;3-2(4,5)1(6)7/h3-6,15-17H,2,7-12H2,1H3;(H,6,7)/t15-,16-,17-;/m0./s1
InChIKeyIDDAQBWWQRHDER-FRKSIBALSA-N
XLogP2.07
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.48
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[(3aR,4R,8bR)-2-ethylsulfonyl-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]morpholine;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

1'-Propylsulfonyl-1-pyrrolidin-1-ylspiro[1,2-dihydroindene-3,4'-piperidine];2,2,2-trifluoroacetic acid
CID 118742619
(3aR,4R,8bR)-N-methyl-2-methylsulfonyl-N-propan-2-yl-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-amine;2,2,2-trifluoroacetic acid
CID 155828728
4-[(3aR,4R,8bR)-2-[(4-fluorophenyl)methyl]-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]morpholine;bis(2,2,2-trifluoroacetic acid)
CID 155836805
4-[(3aR,4R,8bR)-2-cyclopropylsulfonyl-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]morpholine;2,2,2-trifluoroacetic acid
CID 155837867
2-[(3aR,4R,8bR)-4-[methyl(propan-2-yl)amino]-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-2-yl]ethanol;bis(2,2,2-trifluoroacetic acid)
CID 155840048
N-[1'-(oxolan-3-ylmethyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]ethanesulfonamide;2,2,2-trifluoroacetic acid
CID 155843865
(3aR,4R,8bR)-2-cyclopropylsulfonyl-N-methyl-N-propan-2-yl-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-amine;2,2,2-trifluoroacetic acid
CID 155846267
(3aR,4R,8bR)-N,N-dimethyl-4-morpholin-4-yl-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155847137
4-[(3aR,4R,8bR)-2-(cyclopropylmethyl)-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]morpholine;bis(2,2,2-trifluoroacetic acid)
CID 155847444
4-[(3aR,4R,8bR)-2-methylsulfonyl-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]morpholine;2,2,2-trifluoroacetic acid
CID 155847589
(3aR,4R,8bR)-2-ethylsulfonyl-N-methyl-N-propan-2-yl-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-amine;2,2,2-trifluoroacetic acid
CID 155855921
4-[(3aS,4R,8bS)-2-ethylsulfonyl-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]morpholine
CID 125255203

Frequently Asked Questions

What is the IUPAC name of 4-[(3aR,4R,8bR)-2-ethylsulfonyl-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]morpholine;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[(3aR,4R,8bR)-2-ethylsulfonyl-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]morpholine;2,2,2-trifluoroacetic acid (CID 155841387) is 4-[(3aR,4R,8bR)-2-ethylsulfonyl-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]morpholine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[(3aR,4R,8bR)-2-ethylsulfonyl-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]morpholine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[(3aR,4R,8bR)-2-ethylsulfonyl-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]morpholine;2,2,2-trifluoroacetic acid is CCS(=O)(=O)N1C[C@H]2[C@@H](C1)c1ccccc1[C@@H]2N1CCOCC1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[(3aR,4R,8bR)-2-ethylsulfonyl-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]morpholine;2,2,2-trifluoroacetic acid?
The InChIKey is IDDAQBWWQRHDER-FRKSIBALSA-N. The full InChI is InChI=1S/C17H24N2O3S.C2HF3O2/c1-2-23(20,21)19-11-15-13-5-3-4-6-14(13)17(16(15)12-19)18-7-9-22-10-8-18;3-2(4,5)1(6)7/h3-6,15-17H,2,7-12H2,1H3;(H,6,7)/t15-,16-,17-;/m0./s1.
What are the key properties of 4-[(3aR,4R,8bR)-2-ethylsulfonyl-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]morpholine;2,2,2-trifluoroacetic acid?
4-[(3aR,4R,8bR)-2-ethylsulfonyl-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]morpholine;2,2,2-trifluoroacetic acid has a molecular weight of 450.48 g/mol, XLogP of 2.07, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3aR,4R,8bR)-2-ethylsulfonyl-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]morpholine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155841387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).