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

C23H31F3N2O4 — CID 155841434

IUPAC[(3aR,4R,8bR)-4-[methyl(propan-2-yl)amino]-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-2-yl]-(oxan-4-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCC(C)N(C)[C@H]1c2ccccc2[C@@H]2CN(C(=O)C3CCOCC3)C[C@@H]21.O=C(O)C(F)(F)F
InChIInChI=1S/C21H30N2O2.C2HF3O2/c1-14(2)22(3)20-17-7-5-4-6-16(17)18-12-23(13-19(18)20)21(24)15-8-10-25-11-9-15;3-2(4,5)1(6)7/h4-7,14-15,18-20H,8-13H2,1-3H3;(H,6,7)/t18-,19-,20-;/m0./s1
InChIKeyGBSDVDJPYNPELD-HBSNOMOYSA-N
MW456.51 g/mol
LogP3.68
Rot. Bonds3

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

[(3aR,4R,8bR)-4-[methyl(propan-2-yl)amino]-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-2-yl]-(oxan-4-yl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 155841434) has the molecular formula C23H31F3N2O4 and a molecular weight of 456.51 g/mol. Its IUPAC name is [(3aR,4R,8bR)-4-[methyl(propan-2-yl)amino]-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-2-yl]-(oxan-4-yl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[(3aR,4R,8bR)-4-[methyl(propan-2-yl)amino]-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-2-yl]-(oxan-4-yl)methanone;2,2,2-trifluoroacetic acid
PubChem CID155841434
Molecular FormulaC23H31F3N2O4
Molecular Weight456.51 g/mol
Exact Mass456.22
IUPAC Name[(3aR,4R,8bR)-4-[methyl(propan-2-yl)amino]-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-2-yl]-(oxan-4-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCC(C)N(C)[C@H]1c2ccccc2[C@@H]2CN(C(=O)C3CCOCC3)C[C@@H]21.O=C(O)C(F)(F)F
InChIInChI=1S/C21H30N2O2.C2HF3O2/c1-14(2)22(3)20-17-7-5-4-6-16(17)18-12-23(13-19(18)20)21(24)15-8-10-25-11-9-15;3-2(4,5)1(6)7/h4-7,14-15,18-20H,8-13H2,1-3H3;(H,6,7)/t18-,19-,20-;/m0./s1
InChIKeyGBSDVDJPYNPELD-HBSNOMOYSA-N
XLogP3.68
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.51
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

(3aR,6aS)-5-[(3-methylphenyl)methyl]-2-(oxan-4-yl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid
CID 127023090
[(3aR,4R,8bR)-4-morpholin-4-yl-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-2-yl]-(1-fluorocyclobutyl)methanone
CID 129554446
[(3aR,4R,8bR)-4-morpholin-4-yl-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-2-yl]-(1-fluorocyclopropyl)methanone
CID 129554780
[(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,6aS)-2-[(3-fluorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(oxan-4-yl)methanone;2,2,2-trifluoroacetic acid
CID 155824809
(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
N-[(3aR,4S,8bR)-2-acetyl-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid
CID 155835831
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
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
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
(3aR,4R,8bR)-2-[(4-fluorophenyl)methyl]-N-methyl-N-propan-2-yl-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-amine;bis(2,2,2-trifluoroacetic acid)
CID 155841472

Frequently Asked Questions

What is the IUPAC name of [(3aR,4R,8bR)-4-[methyl(propan-2-yl)amino]-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-2-yl]-(oxan-4-yl)methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [(3aR,4R,8bR)-4-[methyl(propan-2-yl)amino]-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-2-yl]-(oxan-4-yl)methanone;2,2,2-trifluoroacetic acid (CID 155841434) is [(3aR,4R,8bR)-4-[methyl(propan-2-yl)amino]-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-2-yl]-(oxan-4-yl)methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [(3aR,4R,8bR)-4-[methyl(propan-2-yl)amino]-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-2-yl]-(oxan-4-yl)methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [(3aR,4R,8bR)-4-[methyl(propan-2-yl)amino]-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-2-yl]-(oxan-4-yl)methanone;2,2,2-trifluoroacetic acid is CC(C)N(C)[C@H]1c2ccccc2[C@@H]2CN(C(=O)C3CCOCC3)C[C@@H]21.O=C(O)C(F)(F)F.
What is the InChIKey of [(3aR,4R,8bR)-4-[methyl(propan-2-yl)amino]-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-2-yl]-(oxan-4-yl)methanone;2,2,2-trifluoroacetic acid?
The InChIKey is GBSDVDJPYNPELD-HBSNOMOYSA-N. The full InChI is InChI=1S/C21H30N2O2.C2HF3O2/c1-14(2)22(3)20-17-7-5-4-6-16(17)18-12-23(13-19(18)20)21(24)15-8-10-25-11-9-15;3-2(4,5)1(6)7/h4-7,14-15,18-20H,8-13H2,1-3H3;(H,6,7)/t18-,19-,20-;/m0./s1.
What are the key properties of [(3aR,4R,8bR)-4-[methyl(propan-2-yl)amino]-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-2-yl]-(oxan-4-yl)methanone;2,2,2-trifluoroacetic acid?
[(3aR,4R,8bR)-4-[methyl(propan-2-yl)amino]-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-2-yl]-(oxan-4-yl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 456.51 g/mol, XLogP of 3.68, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4R,8bR)-4-[methyl(propan-2-yl)amino]-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-2-yl]-(oxan-4-yl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155841434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).