4-[[3-[3-[1-cyanoethyl(methanidyl)amino]-2-(methylideneamino)-3-oxopropyl]-1H-indol-5-yl]oxy]benzoic acid;trifluoro(hydroperoxy)methane;yttrium

C24H21F3N4O6Y-2 — CID 162169425

IUPAC4-[[3-[3-[1-cyanoethyl(methanidyl)amino]-2-(methylideneamino)-3-oxopropyl]-1H-indol-5-yl]oxy]benzoic acid;trifluoro(hydroperoxy)methane;yttrium
SMILESC=NC(Cc1c[nH]c2ccc(Oc3ccc(C(=O)O)cc3)cc12)C(=O)N([CH2-])C([CH2-])C#N.OOC(F)(F)F.[Y]
InChIInChI=1S/C23H20N4O4.CHF3O2.Y/c1-14(12-24)27(3)22(28)21(25-2)10-16-13-26-20-9-8-18(11-19(16)20)31-17-6-4-15(5-7-17)23(29)30;2-1(3,4)6-5;/h4-9,11,13-14,21,26H,1-3,10H2,(H,29,30);5H;/q-2;;
InChIKeyFLQCFMAKQLDKRM-UHFFFAOYSA-N
MW607.35 g/mol
LogP4.61
Rot. Bonds8

About 4-[[3-[3-[1-cyanoethyl(methanidyl)amino]-2-(methylideneamino)-3-oxopropyl]-1H-indol-5-yl]oxy]benzoic acid;trifluoro(hydroperoxy)methane;yttrium

4-[[3-[3-[1-cyanoethyl(methanidyl)amino]-2-(methylideneamino)-3-oxopropyl]-1H-indol-5-yl]oxy]benzoic acid;trifluoro(hydroperoxy)methane;yttrium (PubChem CID 162169425) has the molecular formula C24H21F3N4O6Y-2 and a molecular weight of 607.35 g/mol. Its IUPAC name is 4-[[3-[3-[1-cyanoethyl(methanidyl)amino]-2-(methylideneamino)-3-oxopropyl]-1H-indol-5-yl]oxy]benzoic acid;trifluoro(hydroperoxy)methane;yttrium.

Molecular Properties

Compound Name4-[[3-[3-[1-cyanoethyl(methanidyl)amino]-2-(methylideneamino)-3-oxopropyl]-1H-indol-5-yl]oxy]benzoic acid;trifluoro(hydroperoxy)methane;yttrium
PubChem CID162169425
Molecular FormulaC24H21F3N4O6Y-2
Molecular Weight607.35 g/mol
Exact Mass607.05
IUPAC Name4-[[3-[3-[1-cyanoethyl(methanidyl)amino]-2-(methylideneamino)-3-oxopropyl]-1H-indol-5-yl]oxy]benzoic acid;trifluoro(hydroperoxy)methane;yttrium
SMILESC=NC(Cc1c[nH]c2ccc(Oc3ccc(C(=O)O)cc3)cc12)C(=O)N([CH2-])C([CH2-])C#N.OOC(F)(F)F.[Y]
InChIInChI=1S/C23H20N4O4.CHF3O2.Y/c1-14(12-24)27(3)22(28)21(25-2)10-16-13-26-20-9-8-18(11-19(16)20)31-17-6-4-15(5-7-17)23(29)30;2-1(3,4)6-5;/h4-9,11,13-14,21,26H,1-3,10H2,(H,29,30);5H;/q-2;;
InChIKeyFLQCFMAKQLDKRM-UHFFFAOYSA-N
XLogP4.61
TPSA148.24 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.35
LogP ≤ 54.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

N-(4-methoxybenzoyl)tryptophan
CID 2787197
[3-[2-(4-benzoylpiperazin-1-yl)-2-oxo-acetyl]-1H-indol-5-yl] acetate
CID 506219
2-[2-(5-methoxy-1H-indol-3-yl)ethyl]-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid
CID 1548411
N-(2-(5-methoxy-1H-indol-3-yl)propyl)-4-(trifluoromethoxy)benzamide
CID 44447667
N-(2-(5-hydroxy-1H-indol-3-yl)propyl)-4-(trifluoromethoxy)benzamide
CID 44447668
ethyl 4-[[6-(1-methyl-5-oxopyrrolidin-2-yl)-2-[5-(trifluoromethyl)-2-pyridinyl]-1H-indol-5-yl]oxy]benzoate
CID 137632657
4-[[6-(1-methyl-5-oxopyrrolidin-2-yl)-2-[5-(trifluoromethyl)-2-pyridinyl]-1H-indol-5-yl]oxy]benzoic acid
CID 137655205
5-HT6/5-HT2A receptor ligand-1
CID 155512487
4-[5-[[2-(5-methoxy-1H-indol-3-yl)ethyl-methylamino]methyl]furan-2-yl]phenol
CID 155527191
4-[5-[[1-(5-methoxy-1H-indol-3-yl)propan-2-ylamino]methyl]furan-2-yl]phenol
CID 155532544
4-[5-[[2-(6-fluoro-1H-indol-3-yl)ethylamino]methyl]furan-2-yl]phenol
CID 155565813
4-[5-[[2-(5-methoxy-1H-indol-3-yl)ethylamino]methyl]furan-2-yl]phenol
CID 155566191

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[3-[1-cyanoethyl(methanidyl)amino]-2-(methylideneamino)-3-oxopropyl]-1H-indol-5-yl]oxy]benzoic acid;trifluoro(hydroperoxy)methane;yttrium?
The IUPAC name of 4-[[3-[3-[1-cyanoethyl(methanidyl)amino]-2-(methylideneamino)-3-oxopropyl]-1H-indol-5-yl]oxy]benzoic acid;trifluoro(hydroperoxy)methane;yttrium (CID 162169425) is 4-[[3-[3-[1-cyanoethyl(methanidyl)amino]-2-(methylideneamino)-3-oxopropyl]-1H-indol-5-yl]oxy]benzoic acid;trifluoro(hydroperoxy)methane;yttrium.
What is the SMILES notation for 4-[[3-[3-[1-cyanoethyl(methanidyl)amino]-2-(methylideneamino)-3-oxopropyl]-1H-indol-5-yl]oxy]benzoic acid;trifluoro(hydroperoxy)methane;yttrium?
The canonical SMILES for 4-[[3-[3-[1-cyanoethyl(methanidyl)amino]-2-(methylideneamino)-3-oxopropyl]-1H-indol-5-yl]oxy]benzoic acid;trifluoro(hydroperoxy)methane;yttrium is C=NC(Cc1c[nH]c2ccc(Oc3ccc(C(=O)O)cc3)cc12)C(=O)N([CH2-])C([CH2-])C#N.OOC(F)(F)F.[Y].
What is the InChIKey of 4-[[3-[3-[1-cyanoethyl(methanidyl)amino]-2-(methylideneamino)-3-oxopropyl]-1H-indol-5-yl]oxy]benzoic acid;trifluoro(hydroperoxy)methane;yttrium?
The InChIKey is FLQCFMAKQLDKRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O4.CHF3O2.Y/c1-14(12-24)27(3)22(28)21(25-2)10-16-13-26-20-9-8-18(11-19(16)20)31-17-6-4-15(5-7-17)23(29)30;2-1(3,4)6-5;/h4-9,11,13-14,21,26H,1-3,10H2,(H,29,30);5H;/q-2;;.
What are the key properties of 4-[[3-[3-[1-cyanoethyl(methanidyl)amino]-2-(methylideneamino)-3-oxopropyl]-1H-indol-5-yl]oxy]benzoic acid;trifluoro(hydroperoxy)methane;yttrium?
4-[[3-[3-[1-cyanoethyl(methanidyl)amino]-2-(methylideneamino)-3-oxopropyl]-1H-indol-5-yl]oxy]benzoic acid;trifluoro(hydroperoxy)methane;yttrium has a molecular weight of 607.35 g/mol, XLogP of 4.61, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[3-[1-cyanoethyl(methanidyl)amino]-2-(methylideneamino)-3-oxopropyl]-1H-indol-5-yl]oxy]benzoic acid;trifluoro(hydroperoxy)methane;yttrium is sourced from PubChem (CID 162169425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).