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

C24H26ClF5N2O7 — CID 162335462

IUPAC2,3-dihydroxybutanedioic acid;2-(7-fluoro-1H-indol-3-yl)-N-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]ethanamine;hydrochloride
SMILESCl.Fc1cccc2c(CCNCc3cccc(OCC(F)(F)C(F)F)c3)c[nH]c12.O=C(O)C(O)C(O)C(=O)O
InChIInChI=1S/C20H19F5N2O.C4H6O6.ClH/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);1H
InChIKeyUVMDSMPSQQOZAX-UHFFFAOYSA-N
MW584.92 g/mol
LogP3.22
Rot. Bonds12

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

2,3-dihydroxybutanedioic acid;2-(7-fluoro-1H-indol-3-yl)-N-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]ethanamine;hydrochloride (PubChem CID 162335462) has the molecular formula C24H26ClF5N2O7 and a molecular weight of 584.92 g/mol. Its IUPAC name is 2,3-dihydroxybutanedioic acid;2-(7-fluoro-1H-indol-3-yl)-N-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]ethanamine;hydrochloride.

Molecular Properties

Compound Name2,3-dihydroxybutanedioic acid;2-(7-fluoro-1H-indol-3-yl)-N-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]ethanamine;hydrochloride
PubChem CID162335462
Molecular FormulaC24H26ClF5N2O7
Molecular Weight584.92 g/mol
Exact Mass584.13
IUPAC Name2,3-dihydroxybutanedioic acid;2-(7-fluoro-1H-indol-3-yl)-N-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]ethanamine;hydrochloride
SMILESCl.Fc1cccc2c(CCNCc3cccc(OCC(F)(F)C(F)F)c3)c[nH]c12.O=C(O)C(O)C(O)C(=O)O
InChIInChI=1S/C20H19F5N2O.C4H6O6.ClH/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);1H
InChIKeyUVMDSMPSQQOZAX-UHFFFAOYSA-N
XLogP3.22
TPSA152.11 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.92
LogP ≤ 53.22
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'}

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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
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
5-Nonyloxytryptamine oxalate
CID 10126593
US11261186, Example 557
CID 121447347

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxybutanedioic acid;2-(7-fluoro-1H-indol-3-yl)-N-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]ethanamine;hydrochloride?
The IUPAC name of 2,3-dihydroxybutanedioic acid;2-(7-fluoro-1H-indol-3-yl)-N-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]ethanamine;hydrochloride (CID 162335462) is 2,3-dihydroxybutanedioic acid;2-(7-fluoro-1H-indol-3-yl)-N-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]ethanamine;hydrochloride.
What is the SMILES notation for 2,3-dihydroxybutanedioic acid;2-(7-fluoro-1H-indol-3-yl)-N-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]ethanamine;hydrochloride?
The canonical SMILES for 2,3-dihydroxybutanedioic acid;2-(7-fluoro-1H-indol-3-yl)-N-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]ethanamine;hydrochloride is Cl.Fc1cccc2c(CCNCc3cccc(OCC(F)(F)C(F)F)c3)c[nH]c12.O=C(O)C(O)C(O)C(=O)O.
What is the InChIKey of 2,3-dihydroxybutanedioic acid;2-(7-fluoro-1H-indol-3-yl)-N-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]ethanamine;hydrochloride?
The InChIKey is UVMDSMPSQQOZAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F5N2O.C4H6O6.ClH/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);1H.
What are the key properties of 2,3-dihydroxybutanedioic acid;2-(7-fluoro-1H-indol-3-yl)-N-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]ethanamine;hydrochloride?
2,3-dihydroxybutanedioic acid;2-(7-fluoro-1H-indol-3-yl)-N-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]ethanamine;hydrochloride has a molecular weight of 584.92 g/mol, XLogP of 3.22, 12 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxybutanedioic acid;2-(7-fluoro-1H-indol-3-yl)-N-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]ethanamine;hydrochloride is sourced from PubChem (CID 162335462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).