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

C20H27F3N2O4 — CID 155840871

IUPAC1-[(3aR,4R,8bR)-4-[methyl(propan-2-yl)amino]-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-2-yl]-2-methoxyethanone;2,2,2-trifluoroacetic acid
SMILESCOCC(=O)N1C[C@H]2[C@@H](C1)c1ccccc1[C@@H]2N(C)C(C)C.O=C(O)C(F)(F)F
InChIInChI=1S/C18H26N2O2.C2HF3O2/c1-12(2)19(3)18-14-8-6-5-7-13(14)15-9-20(10-16(15)18)17(21)11-22-4;3-2(4,5)1(6)7/h5-8,12,15-16,18H,9-11H2,1-4H3;(H,6,7)/t15-,16-,18-;/m0./s1
InChIKeyIWUZAYLITPNNNK-OVHUVXHOSA-N
MW416.44 g/mol
LogP2.90
Rot. Bonds4

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

1-[(3aR,4R,8bR)-4-[methyl(propan-2-yl)amino]-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-2-yl]-2-methoxyethanone;2,2,2-trifluoroacetic acid (PubChem CID 155840871) has the molecular formula C20H27F3N2O4 and a molecular weight of 416.44 g/mol. Its IUPAC name is 1-[(3aR,4R,8bR)-4-[methyl(propan-2-yl)amino]-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-2-yl]-2-methoxyethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[(3aR,4R,8bR)-4-[methyl(propan-2-yl)amino]-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-2-yl]-2-methoxyethanone;2,2,2-trifluoroacetic acid
PubChem CID155840871
Molecular FormulaC20H27F3N2O4
Molecular Weight416.44 g/mol
Exact Mass416.19
IUPAC Name1-[(3aR,4R,8bR)-4-[methyl(propan-2-yl)amino]-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-2-yl]-2-methoxyethanone;2,2,2-trifluoroacetic acid
SMILESCOCC(=O)N1C[C@H]2[C@@H](C1)c1ccccc1[C@@H]2N(C)C(C)C.O=C(O)C(F)(F)F
InChIInChI=1S/C18H26N2O2.C2HF3O2/c1-12(2)19(3)18-14-8-6-5-7-13(14)15-9-20(10-16(15)18)17(21)11-22-4;3-2(4,5)1(6)7/h5-8,12,15-16,18H,9-11H2,1-4H3;(H,6,7)/t15-,16-,18-;/m0./s1
InChIKeyIWUZAYLITPNNNK-OVHUVXHOSA-N
XLogP2.90
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.44
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

N-[1'-(2-hydroxyethyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-methoxyacetamide;2,2,2-trifluoroacetic acid
CID 118744861
N-[(3aR,4S,8bR)-2-[(3,3-difluorocyclobutyl)methyl]-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]-2-methoxyacetamide
CID 129554761
N-[(3aR,4S,8bR)-2-[(2,4-difluorophenyl)methyl]-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]-2-methoxyacetamide
CID 129554777
N-[(3aR,4S,8bR)-2-[(2,5-difluorophenyl)methyl]-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]-2-(2-methoxyethoxy)acetamide
CID 129554829
N-[(3aR,4S,8bR)-2-[(3-fluorophenyl)methyl]-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]-2-(2-methoxyethoxy)acetamide
CID 129554838
N-[(3aR,4S,8bR)-2-[(2,5-difluorophenyl)methyl]-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]-2-methoxyacetamide
CID 129554843
N-[(3aR,4S,8bR)-2-[(3,3-difluorocyclobutyl)methyl]-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]-2-(2-methoxyethoxy)acetamide
CID 129554945
N-[(3aR,4S,8bR)-2-[(3-fluorophenyl)methyl]-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]-2-methoxyacetamide
CID 129555016
2-[(3aR,4R,8bR)-4-(dimethylcarbamoylamino)-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-2-yl]acetic acid;2,2,2-trifluoroacetic acid
CID 155823525
[(3aR,4R,8bR)-4-morpholin-4-yl-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-2-yl]-(oxan-4-yl)methanone;2,2,2-trifluoroacetic acid
CID 155824520
(3aR,4R,8bR)-2-[(4-fluorophenyl)methyl]-N,N-dimethyl-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-amine;bis(2,2,2-trifluoroacetic acid)
CID 155825447
(3aR,4R,8bR)-2-(cyclopropylmethyl)-N,N-dimethyl-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-amine;bis(2,2,2-trifluoroacetic acid)
CID 155830122

Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,4R,8bR)-4-[methyl(propan-2-yl)amino]-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-2-yl]-2-methoxyethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[(3aR,4R,8bR)-4-[methyl(propan-2-yl)amino]-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-2-yl]-2-methoxyethanone;2,2,2-trifluoroacetic acid (CID 155840871) is 1-[(3aR,4R,8bR)-4-[methyl(propan-2-yl)amino]-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-2-yl]-2-methoxyethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[(3aR,4R,8bR)-4-[methyl(propan-2-yl)amino]-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-2-yl]-2-methoxyethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[(3aR,4R,8bR)-4-[methyl(propan-2-yl)amino]-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-2-yl]-2-methoxyethanone;2,2,2-trifluoroacetic acid is COCC(=O)N1C[C@H]2[C@@H](C1)c1ccccc1[C@@H]2N(C)C(C)C.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[(3aR,4R,8bR)-4-[methyl(propan-2-yl)amino]-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-2-yl]-2-methoxyethanone;2,2,2-trifluoroacetic acid?
The InChIKey is IWUZAYLITPNNNK-OVHUVXHOSA-N. The full InChI is InChI=1S/C18H26N2O2.C2HF3O2/c1-12(2)19(3)18-14-8-6-5-7-13(14)15-9-20(10-16(15)18)17(21)11-22-4;3-2(4,5)1(6)7/h5-8,12,15-16,18H,9-11H2,1-4H3;(H,6,7)/t15-,16-,18-;/m0./s1.
What are the key properties of 1-[(3aR,4R,8bR)-4-[methyl(propan-2-yl)amino]-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-2-yl]-2-methoxyethanone;2,2,2-trifluoroacetic acid?
1-[(3aR,4R,8bR)-4-[methyl(propan-2-yl)amino]-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-2-yl]-2-methoxyethanone;2,2,2-trifluoroacetic acid has a molecular weight of 416.44 g/mol, XLogP of 2.90, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,4R,8bR)-4-[methyl(propan-2-yl)amino]-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-2-yl]-2-methoxyethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155840871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).