(E)-[6-[2-(5-ethyl-2-pyridinyl)ethoxy]-3-(3-fluorophenyl)-2-(propan-2-ylcarbamoyl)inden-1-ylidene]-hydroxy-methylazanium

C29H31FN3O3+ — CID 58941000

IUPAC(E)-[6-[2-(5-ethyl-2-pyridinyl)ethoxy]-3-(3-fluorophenyl)-2-(propan-2-ylcarbamoyl)inden-1-ylidene]-hydroxy-methylazanium
SMILESCCc1ccc(CCOc2ccc3c(c2)/C(=[N+](/C)O)C(C(=O)NC(C)C)=C3c2cccc(F)c2)nc1
InChIInChI=1S/C29H30FN3O3/c1-5-19-9-10-22(31-17-19)13-14-36-23-11-12-24-25(16-23)28(33(4)35)27(29(34)32-18(2)3)26(24)20-7-6-8-21(30)15-20/h6-12,15-18H,5,13-14H2,1-4H3,(H-,32,34,35)/p+1
InChIKeyINPMVHZKDLWFOO-UHFFFAOYSA-O
MW488.58 g/mol
LogP4.57
Rot. Bonds8

About (E)-[6-[2-(5-ethyl-2-pyridinyl)ethoxy]-3-(3-fluorophenyl)-2-(propan-2-ylcarbamoyl)inden-1-ylidene]-hydroxy-methylazanium

(E)-[6-[2-(5-ethyl-2-pyridinyl)ethoxy]-3-(3-fluorophenyl)-2-(propan-2-ylcarbamoyl)inden-1-ylidene]-hydroxy-methylazanium (PubChem CID 58941000) has the molecular formula C29H31FN3O3+ and a molecular weight of 488.58 g/mol. Its IUPAC name is (E)-[6-[2-(5-ethyl-2-pyridinyl)ethoxy]-3-(3-fluorophenyl)-2-(propan-2-ylcarbamoyl)inden-1-ylidene]-hydroxy-methylazanium.

Molecular Properties

Compound Name(E)-[6-[2-(5-ethyl-2-pyridinyl)ethoxy]-3-(3-fluorophenyl)-2-(propan-2-ylcarbamoyl)inden-1-ylidene]-hydroxy-methylazanium
PubChem CID58941000
Molecular FormulaC29H31FN3O3+
Molecular Weight488.58 g/mol
Exact Mass488.23
IUPAC Name(E)-[6-[2-(5-ethyl-2-pyridinyl)ethoxy]-3-(3-fluorophenyl)-2-(propan-2-ylcarbamoyl)inden-1-ylidene]-hydroxy-methylazanium
SMILESCCc1ccc(CCOc2ccc3c(c2)/C(=[N+](/C)O)C(C(=O)NC(C)C)=C3c2cccc(F)c2)nc1
InChIInChI=1S/C29H30FN3O3/c1-5-19-9-10-22(31-17-19)13-14-36-23-11-12-24-25(16-23)28(33(4)35)27(29(34)32-18(2)3)26(24)20-7-6-8-21(30)15-20/h6-12,15-18H,5,13-14H2,1-4H3,(H-,32,34,35)/p+1
InChIKeyINPMVHZKDLWFOO-UHFFFAOYSA-O
XLogP4.57
TPSA74.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.58
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]propanoate
CID 53249782
(2S)-2-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-3-fluoro-2-pyrrol-1-ylpropanoic acid
CID 10272074
6-[(3-fluorophenoxy)methyl]-N-propan-2-ylpyridine-3-carboxamide
CID 58533730
4-[2-(5-ethyl-2-pyridinyl)ethoxy]benzaldehyde;oxalic acid
CID 87789776
(2R)-2-ethoxy-3-[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]propanoic acid
CID 67367096
S-[1-[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]propan-2-yl] N-formylcarbamothioate
CID 134221784
2-[2-(4-bromophenoxy)ethyl]-5-ethylpyridine;sulfuric acid
CID 131698614
N-[4-[2-(5-ethyl-2-pyridinyl)ethoxy]-2-hydroxyphenyl]-1,1,1-trifluoromethanesulfonamide
CID 22087460
2-(5-ethyl-2-pyridinyl)ethanol;4-[2-(5-ethyl-2-pyridinyl)ethoxy]benzaldehyde
CID 158188022
N-[2-(4-ethylphenoxy)ethyl]-2-(3-fluorophenyl)acetamide
CID 113100102
2-bromo-3-[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]prop-2-enoic acid
CID 141245555
2-[5-[2-fluoro-4-(3-methoxypropoxy)phenyl]-2-pyridinyl]-N-[(3-fluorophenyl)methyl]acetamide
CID 70934294

Frequently Asked Questions

What is the IUPAC name of (E)-[6-[2-(5-ethyl-2-pyridinyl)ethoxy]-3-(3-fluorophenyl)-2-(propan-2-ylcarbamoyl)inden-1-ylidene]-hydroxy-methylazanium?
The IUPAC name of (E)-[6-[2-(5-ethyl-2-pyridinyl)ethoxy]-3-(3-fluorophenyl)-2-(propan-2-ylcarbamoyl)inden-1-ylidene]-hydroxy-methylazanium (CID 58941000) is (E)-[6-[2-(5-ethyl-2-pyridinyl)ethoxy]-3-(3-fluorophenyl)-2-(propan-2-ylcarbamoyl)inden-1-ylidene]-hydroxy-methylazanium.
What is the SMILES notation for (E)-[6-[2-(5-ethyl-2-pyridinyl)ethoxy]-3-(3-fluorophenyl)-2-(propan-2-ylcarbamoyl)inden-1-ylidene]-hydroxy-methylazanium?
The canonical SMILES for (E)-[6-[2-(5-ethyl-2-pyridinyl)ethoxy]-3-(3-fluorophenyl)-2-(propan-2-ylcarbamoyl)inden-1-ylidene]-hydroxy-methylazanium is CCc1ccc(CCOc2ccc3c(c2)/C(=[N+](/C)O)C(C(=O)NC(C)C)=C3c2cccc(F)c2)nc1.
What is the InChIKey of (E)-[6-[2-(5-ethyl-2-pyridinyl)ethoxy]-3-(3-fluorophenyl)-2-(propan-2-ylcarbamoyl)inden-1-ylidene]-hydroxy-methylazanium?
The InChIKey is INPMVHZKDLWFOO-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H30FN3O3/c1-5-19-9-10-22(31-17-19)13-14-36-23-11-12-24-25(16-23)28(33(4)35)27(29(34)32-18(2)3)26(24)20-7-6-8-21(30)15-20/h6-12,15-18H,5,13-14H2,1-4H3,(H-,32,34,35)/p+1.
What are the key properties of (E)-[6-[2-(5-ethyl-2-pyridinyl)ethoxy]-3-(3-fluorophenyl)-2-(propan-2-ylcarbamoyl)inden-1-ylidene]-hydroxy-methylazanium?
(E)-[6-[2-(5-ethyl-2-pyridinyl)ethoxy]-3-(3-fluorophenyl)-2-(propan-2-ylcarbamoyl)inden-1-ylidene]-hydroxy-methylazanium has a molecular weight of 488.58 g/mol, XLogP of 4.57, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-[6-[2-(5-ethyl-2-pyridinyl)ethoxy]-3-(3-fluorophenyl)-2-(propan-2-ylcarbamoyl)inden-1-ylidene]-hydroxy-methylazanium is sourced from PubChem (CID 58941000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).