(5,5-difluoro-4-hydroxy-1,4,6,7-tetrahydroindol-2-yl)-[3-(methylamino)pyrrolidin-1-yl]methanone;2,2,2-trifluoroacetic acid

C16H20F5N3O4 — CID 161366223

IUPAC(5,5-difluoro-4-hydroxy-1,4,6,7-tetrahydroindol-2-yl)-[3-(methylamino)pyrrolidin-1-yl]methanone;2,2,2-trifluoroacetic acid
SMILESCNC1CCN(C(=O)c2cc3c([nH]2)CCC(F)(F)C3O)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H19F2N3O2.C2HF3O2/c1-17-8-3-5-19(7-8)13(21)11-6-9-10(18-11)2-4-14(15,16)12(9)20;3-2(4,5)1(6)7/h6,8,12,17-18,20H,2-5,7H2,1H3;(H,6,7)
InChIKeyDVNRFBQTHRRPMS-UHFFFAOYSA-N
MW413.34 g/mol
LogP1.70
Rot. Bonds2

About (5,5-difluoro-4-hydroxy-1,4,6,7-tetrahydroindol-2-yl)-[3-(methylamino)pyrrolidin-1-yl]methanone;2,2,2-trifluoroacetic acid

(5,5-difluoro-4-hydroxy-1,4,6,7-tetrahydroindol-2-yl)-[3-(methylamino)pyrrolidin-1-yl]methanone;2,2,2-trifluoroacetic acid (PubChem CID 161366223) has the molecular formula C16H20F5N3O4 and a molecular weight of 413.34 g/mol. Its IUPAC name is (5,5-difluoro-4-hydroxy-1,4,6,7-tetrahydroindol-2-yl)-[3-(methylamino)pyrrolidin-1-yl]methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(5,5-difluoro-4-hydroxy-1,4,6,7-tetrahydroindol-2-yl)-[3-(methylamino)pyrrolidin-1-yl]methanone;2,2,2-trifluoroacetic acid
PubChem CID161366223
Molecular FormulaC16H20F5N3O4
Molecular Weight413.34 g/mol
Exact Mass413.14
IUPAC Name(5,5-difluoro-4-hydroxy-1,4,6,7-tetrahydroindol-2-yl)-[3-(methylamino)pyrrolidin-1-yl]methanone;2,2,2-trifluoroacetic acid
SMILESCNC1CCN(C(=O)c2cc3c([nH]2)CCC(F)(F)C3O)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H19F2N3O2.C2HF3O2/c1-17-8-3-5-19(7-8)13(21)11-6-9-10(18-11)2-4-14(15,16)12(9)20;3-2(4,5)1(6)7/h6,8,12,17-18,20H,2-5,7H2,1H3;(H,6,7)
InChIKeyDVNRFBQTHRRPMS-UHFFFAOYSA-N
XLogP1.70
TPSA105.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.34
LogP ≤ 51.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze (5,5-difluoro-4-hydroxy-1,4,6,7-tetrahydroindol-2-yl)-[3-(methylamino)pyrrolidin-1-yl]methanone;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

(5-fluoro-4-hydroxy-4,5,6,7-tetrahydro-1H-indol-2-yl)-(4-methylpiperazin-1-yl)methanone
CID 50913258
[(4aR,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(4-ethoxy-5,5-difluoro-1,4,6,7-tetrahydroindol-2-yl)methanone
CID 50913264
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(5,5-difluoro-4-hydroxy-1,4,6,7-tetrahydroindol-2-yl)methanone
CID 68081913
(5,5-Difluoro-4-hydroxy-1,4,6,7-tetrahydroindol-2-yl)-(4-methylpiperazin-1-yl)methanone
CID 70937786
[(4aR,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(5,5-difluoro-4-hydroxy-1,4,6,7-tetrahydroindol-2-yl)methanone
CID 70937812
(5,5-Difluoro-4-hydroxy-1,4,6,7-tetrahydroindol-2-yl)-[3-(methylamino)pyrrolidin-1-yl]methanone
CID 70937816
(4-Ethoxy-5,5-difluoro-1,4,6,7-tetrahydroindol-2-yl)-[3-(methylamino)pyrrolidin-1-yl]methanone
CID 70937817
[(4aR,7aR)-7a-amino-2,3,4,4a,5,7-hexahydro-1H-pyrrolo[3,4-b]pyridin-6-yl]-(4-ethoxy-5,5-difluoro-1,4,6,7-tetrahydroindol-2-yl)methanone
CID 144129250
(5,5-difluoro-4-hydroxy-1,4,6,7-tetrahydroindol-2-yl)-(4-methylpiperazin-1-yl)methanone;5,5-difluoro-2-(4-methylpiperazine-1-carbonyl)-6,7-dihydro-1H-indol-4-one
CID 159459193
(4-Ethoxy-5,5-difluoro-1,4,6,7-tetrahydroindol-2-yl)-[3-(methylamino)pyrrolidin-1-yl]methanone;hydrochloride
CID 162336916
4-hydroxy-3,6,6-trimethyl-N-[1-oxo-1-[2-(trifluoromethyl)anilino]hexan-2-yl]-1,4,5,7-tetrahydroindole-2-carboxamide
CID 170260241
N-[1-(4-fluoroanilino)-1-oxohexan-2-yl]-4-hydroxy-3,6,6-trimethyl-1,4,5,7-tetrahydroindole-2-carboxamide
CID 170261034

Frequently Asked Questions

What is the IUPAC name of (5,5-difluoro-4-hydroxy-1,4,6,7-tetrahydroindol-2-yl)-[3-(methylamino)pyrrolidin-1-yl]methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of (5,5-difluoro-4-hydroxy-1,4,6,7-tetrahydroindol-2-yl)-[3-(methylamino)pyrrolidin-1-yl]methanone;2,2,2-trifluoroacetic acid (CID 161366223) is (5,5-difluoro-4-hydroxy-1,4,6,7-tetrahydroindol-2-yl)-[3-(methylamino)pyrrolidin-1-yl]methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (5,5-difluoro-4-hydroxy-1,4,6,7-tetrahydroindol-2-yl)-[3-(methylamino)pyrrolidin-1-yl]methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for (5,5-difluoro-4-hydroxy-1,4,6,7-tetrahydroindol-2-yl)-[3-(methylamino)pyrrolidin-1-yl]methanone;2,2,2-trifluoroacetic acid is CNC1CCN(C(=O)c2cc3c([nH]2)CCC(F)(F)C3O)C1.O=C(O)C(F)(F)F.
What is the InChIKey of (5,5-difluoro-4-hydroxy-1,4,6,7-tetrahydroindol-2-yl)-[3-(methylamino)pyrrolidin-1-yl]methanone;2,2,2-trifluoroacetic acid?
The InChIKey is DVNRFBQTHRRPMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F2N3O2.C2HF3O2/c1-17-8-3-5-19(7-8)13(21)11-6-9-10(18-11)2-4-14(15,16)12(9)20;3-2(4,5)1(6)7/h6,8,12,17-18,20H,2-5,7H2,1H3;(H,6,7).
What are the key properties of (5,5-difluoro-4-hydroxy-1,4,6,7-tetrahydroindol-2-yl)-[3-(methylamino)pyrrolidin-1-yl]methanone;2,2,2-trifluoroacetic acid?
(5,5-difluoro-4-hydroxy-1,4,6,7-tetrahydroindol-2-yl)-[3-(methylamino)pyrrolidin-1-yl]methanone;2,2,2-trifluoroacetic acid has a molecular weight of 413.34 g/mol, XLogP of 1.70, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5,5-difluoro-4-hydroxy-1,4,6,7-tetrahydroindol-2-yl)-[3-(methylamino)pyrrolidin-1-yl]methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 161366223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).