(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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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).