[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(1H-indol-2-yl)methanone;2,2,2-trifluoroacetic acid

C18H20F3N3O3 — CID 69059083

IUPAC[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(1H-indol-2-yl)methanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1cc2ccccc2[nH]1)N1C[C@@H]2CCCN[C@@H]2C1
InChIInChI=1S/C16H19N3O.C2HF3O2/c20-16(14-8-11-4-1-2-6-13(11)18-14)19-9-12-5-3-7-17-15(12)10-19;3-2(4,5)1(6)7/h1-2,4,6,8,12,15,17-18H,3,5,7,9-10H2;(H,6,7)/t12-,15+;/m0./s1
InChIKeyDCDSAKXFARWAKW-SBKWZQTDSA-N
MW383.37 g/mol
LogP2.63
Rot. Bonds1

About [(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(1H-indol-2-yl)methanone;2,2,2-trifluoroacetic acid

[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(1H-indol-2-yl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 69059083) has the molecular formula C18H20F3N3O3 and a molecular weight of 383.37 g/mol. Its IUPAC name is [(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(1H-indol-2-yl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(1H-indol-2-yl)methanone;2,2,2-trifluoroacetic acid
PubChem CID69059083
Molecular FormulaC18H20F3N3O3
Molecular Weight383.37 g/mol
Exact Mass383.15
IUPAC Name[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(1H-indol-2-yl)methanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1cc2ccccc2[nH]1)N1C[C@@H]2CCCN[C@@H]2C1
InChIInChI=1S/C16H19N3O.C2HF3O2/c20-16(14-8-11-4-1-2-6-13(11)18-14)19-9-12-5-3-7-17-15(12)10-19;3-2(4,5)1(6)7/h1-2,4,6,8,12,15,17-18H,3,5,7,9-10H2;(H,6,7)/t12-,15+;/m0./s1
InChIKeyDCDSAKXFARWAKW-SBKWZQTDSA-N
XLogP2.63
TPSA85.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.37
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze [(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(1H-indol-2-yl)methanone;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl-[6-(trifluoromethyl)-1H-indol-2-yl]methanone
CID 166889878
[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(1-benzothiophen-2-yl)methanone
CID 102679792
1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl-[3-(trifluoromethyl)phenyl]methanone
CID 102680051
(3-aminoazetidin-1-yl)-(1H-indol-2-yl)methanone
CID 65244567
1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl-(2-iodophenyl)methanone
CID 102680344
[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(3-ethyl-1H-indol-2-yl)methanone
CID 74245990
(3-aminopyrrolidin-1-yl)-(1H-indol-2-yl)methanone
CID 62069186
[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(2,4-difluorophenyl)methanone
CID 102679989
2,2,2-trifluoro-N-[[1-(1H-indole-2-carbonyl)piperidin-4-yl]methyl]acetamide
CID 21036988
(3R)-1-(1H-indole-2-carbonyl)-N-phenylpiperidine-3-carboxamide
CID 41129779
1H-indol-2-yl(piperazin-1-yl)methanone;hydrochloride
CID 47003021
[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(4-fluoro-2-hydroxyphenyl)methanone
CID 107016098

Frequently Asked Questions

What is the IUPAC name of [(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(1H-indol-2-yl)methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(1H-indol-2-yl)methanone;2,2,2-trifluoroacetic acid (CID 69059083) is [(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(1H-indol-2-yl)methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(1H-indol-2-yl)methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(1H-indol-2-yl)methanone;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(c1cc2ccccc2[nH]1)N1C[C@@H]2CCCN[C@@H]2C1.
What is the InChIKey of [(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(1H-indol-2-yl)methanone;2,2,2-trifluoroacetic acid?
The InChIKey is DCDSAKXFARWAKW-SBKWZQTDSA-N. The full InChI is InChI=1S/C16H19N3O.C2HF3O2/c20-16(14-8-11-4-1-2-6-13(11)18-14)19-9-12-5-3-7-17-15(12)10-19;3-2(4,5)1(6)7/h1-2,4,6,8,12,15,17-18H,3,5,7,9-10H2;(H,6,7)/t12-,15+;/m0./s1.
What are the key properties of [(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(1H-indol-2-yl)methanone;2,2,2-trifluoroacetic acid?
[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(1H-indol-2-yl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 383.37 g/mol, XLogP of 2.63, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(1H-indol-2-yl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 69059083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).