(2R,3R)-2,3-dihydroxybutanedioic acid;2-(7-fluoro-1H-indol-3-yl)-N-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]ethanamine

C24H25F5N2O7 — CID 86760350

IUPAC(2R,3R)-2,3-dihydroxybutanedioic acid;2-(7-fluoro-1H-indol-3-yl)-N-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]ethanamine
SMILESFc1cccc2c(CCNCc3cccc(OCC(F)(F)C(F)F)c3)c[nH]c12.O=C(O)[C@H](O)[C@@H](O)C(=O)O
InChIInChI=1S/C20H19F5N2O.C4H6O6/c21-17-6-2-5-16-14(11-27-18(16)17)7-8-26-10-13-3-1-4-15(9-13)28-12-20(24,25)19(22)23;5-1(3(7)8)2(6)4(9)10/h1-6,9,11,19,26-27H,7-8,10,12H2;1-2,5-6H,(H,7,8)(H,9,10)/t;1-,2-/m.1/s1
InChIKeyXTPOADDGEFDBSL-LREBCSMRSA-N
MW548.46 g/mol
LogP2.80
Rot. Bonds12

About (2R,3R)-2,3-dihydroxybutanedioic acid;2-(7-fluoro-1H-indol-3-yl)-N-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]ethanamine

(2R,3R)-2,3-dihydroxybutanedioic acid;2-(7-fluoro-1H-indol-3-yl)-N-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]ethanamine (PubChem CID 86760350) has the molecular formula C24H25F5N2O7 and a molecular weight of 548.46 g/mol. Its IUPAC name is (2R,3R)-2,3-dihydroxybutanedioic acid;2-(7-fluoro-1H-indol-3-yl)-N-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]ethanamine.

Molecular Properties

Compound Name(2R,3R)-2,3-dihydroxybutanedioic acid;2-(7-fluoro-1H-indol-3-yl)-N-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]ethanamine
PubChem CID86760350
Molecular FormulaC24H25F5N2O7
Molecular Weight548.46 g/mol
Exact Mass548.16
IUPAC Name(2R,3R)-2,3-dihydroxybutanedioic acid;2-(7-fluoro-1H-indol-3-yl)-N-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]ethanamine
SMILESFc1cccc2c(CCNCc3cccc(OCC(F)(F)C(F)F)c3)c[nH]c12.O=C(O)[C@H](O)[C@@H](O)C(=O)O
InChIInChI=1S/C20H19F5N2O.C4H6O6/c21-17-6-2-5-16-14(11-27-18(16)17)7-8-26-10-13-3-1-4-15(9-13)28-12-20(24,25)19(22)23;5-1(3(7)8)2(6)4(9)10/h1-6,9,11,19,26-27H,7-8,10,12H2;1-2,5-6H,(H,7,8)(H,9,10)/t;1-,2-/m.1/s1
InChIKeyXTPOADDGEFDBSL-LREBCSMRSA-N
XLogP2.80
TPSA152.11 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.46
LogP ≤ 52.80
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze (2R,3R)-2,3-dihydroxybutanedioic acid;2-(7-fluoro-1H-indol-3-yl)-N-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]ethanamine with MolForge

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Related Compounds

Idalopirdine
CID 21071390
5-methoxy-3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indole succinate
CID 108028
Idalopirdine Hydrochloride
CID 21071391
(3,5-Dimethoxy-benzyl)-[2-(1H-indol-3-yl)-ethyl]-amine
CID 24762071
3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-phenoxy-1H-indole;oxalic acid
CID 44533059
[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl] butanoate;oxalic acid
CID 90674871
Butyramide, 4-amino-N-(2-(5-methoxy-3-indolyl)ethyl)-, tartrate (1:1)
CID 26651
Indole, 5-benzyloxy-3-(2-dimethylaminoethyl)-, oxalate
CID 59021
Pindolol tartrate
CID 198497
1H-Indole, 5-methoxy-3-(1-methyl-1,2,3,6-tetrahydro-4-pyridinyl)-, succinate
CID 3055248
2-Propanamine, N-(2-(2-(2-(1H-indol-4-yl)ethonyl)phenoxy)ethyl)-2-methyl-, (E)-, (R-(R*,R*))-2,3-dihydroxybutanedioate (1:1)
CID 6447721
(2S,3S,4S,5R)-6-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]-3,4,5-trihydroxy-2-oxanecarboxylic acid
CID 73707588

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2,3-dihydroxybutanedioic acid;2-(7-fluoro-1H-indol-3-yl)-N-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]ethanamine?
The IUPAC name of (2R,3R)-2,3-dihydroxybutanedioic acid;2-(7-fluoro-1H-indol-3-yl)-N-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]ethanamine (CID 86760350) is (2R,3R)-2,3-dihydroxybutanedioic acid;2-(7-fluoro-1H-indol-3-yl)-N-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]ethanamine.
What is the SMILES notation for (2R,3R)-2,3-dihydroxybutanedioic acid;2-(7-fluoro-1H-indol-3-yl)-N-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]ethanamine?
The canonical SMILES for (2R,3R)-2,3-dihydroxybutanedioic acid;2-(7-fluoro-1H-indol-3-yl)-N-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]ethanamine is Fc1cccc2c(CCNCc3cccc(OCC(F)(F)C(F)F)c3)c[nH]c12.O=C(O)[C@H](O)[C@@H](O)C(=O)O.
What is the InChIKey of (2R,3R)-2,3-dihydroxybutanedioic acid;2-(7-fluoro-1H-indol-3-yl)-N-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]ethanamine?
The InChIKey is XTPOADDGEFDBSL-LREBCSMRSA-N. The full InChI is InChI=1S/C20H19F5N2O.C4H6O6/c21-17-6-2-5-16-14(11-27-18(16)17)7-8-26-10-13-3-1-4-15(9-13)28-12-20(24,25)19(22)23;5-1(3(7)8)2(6)4(9)10/h1-6,9,11,19,26-27H,7-8,10,12H2;1-2,5-6H,(H,7,8)(H,9,10)/t;1-,2-/m.1/s1.
What are the key properties of (2R,3R)-2,3-dihydroxybutanedioic acid;2-(7-fluoro-1H-indol-3-yl)-N-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]ethanamine?
(2R,3R)-2,3-dihydroxybutanedioic acid;2-(7-fluoro-1H-indol-3-yl)-N-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]ethanamine has a molecular weight of 548.46 g/mol, XLogP of 2.80, 12 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2,3-dihydroxybutanedioic acid;2-(7-fluoro-1H-indol-3-yl)-N-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]ethanamine is sourced from PubChem (CID 86760350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).