5-[4-fluoro-2-(methoxymethyl)phenyl]-2-[[(2E,4Z)-hepta-2,4,6-trien-2-yl]oxymethyl]-3aH-indole

C24H24FNO2 — CID 145145074

IUPAC5-[4-fluoro-2-(methoxymethyl)phenyl]-2-[[(2E,4Z)-hepta-2,4,6-trien-2-yl]oxymethyl]-3aH-indole
SMILESC=C/C=C\C=C(/C)OCC1=CC2C=C(c3ccc(F)cc3COC)C=CC2=N1
InChIInChI=1S/C24H24FNO2/c1-4-5-6-7-17(2)28-16-22-14-19-12-18(8-11-24(19)26-22)23-10-9-21(25)13-20(23)15-27-3/h4-14,19H,1,15-16H2,2-3H3/b6-5-,17-7+
InChIKeyPXCQUCYFCXPNPO-IANWOCAHSA-N
MW377.46 g/mol
LogP5.54
Rot. Bonds8

About 5-[4-fluoro-2-(methoxymethyl)phenyl]-2-[[(2E,4Z)-hepta-2,4,6-trien-2-yl]oxymethyl]-3aH-indole

5-[4-fluoro-2-(methoxymethyl)phenyl]-2-[[(2E,4Z)-hepta-2,4,6-trien-2-yl]oxymethyl]-3aH-indole (PubChem CID 145145074) has the molecular formula C24H24FNO2 and a molecular weight of 377.46 g/mol. Its IUPAC name is 5-[4-fluoro-2-(methoxymethyl)phenyl]-2-[[(2E,4Z)-hepta-2,4,6-trien-2-yl]oxymethyl]-3aH-indole.

Molecular Properties

Compound Name5-[4-fluoro-2-(methoxymethyl)phenyl]-2-[[(2E,4Z)-hepta-2,4,6-trien-2-yl]oxymethyl]-3aH-indole
PubChem CID145145074
Molecular FormulaC24H24FNO2
Molecular Weight377.46 g/mol
Exact Mass377.18
IUPAC Name5-[4-fluoro-2-(methoxymethyl)phenyl]-2-[[(2E,4Z)-hepta-2,4,6-trien-2-yl]oxymethyl]-3aH-indole
SMILESC=C/C=C\C=C(/C)OCC1=CC2C=C(c3ccc(F)cc3COC)C=CC2=N1
InChIInChI=1S/C24H24FNO2/c1-4-5-6-7-17(2)28-16-22-14-19-12-18(8-11-24(19)26-22)23-10-9-21(25)13-20(23)15-27-3/h4-14,19H,1,15-16H2,2-3H3/b6-5-,17-7+
InChIKeyPXCQUCYFCXPNPO-IANWOCAHSA-N
XLogP5.54
TPSA30.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.46
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[4-fluoro-2-(methoxymethyl)phenyl]-2-[[(2E,4Z)-hepta-2,4,6-trien-2-yl]oxymethyl]-3aH-indole?
The IUPAC name of 5-[4-fluoro-2-(methoxymethyl)phenyl]-2-[[(2E,4Z)-hepta-2,4,6-trien-2-yl]oxymethyl]-3aH-indole (CID 145145074) is 5-[4-fluoro-2-(methoxymethyl)phenyl]-2-[[(2E,4Z)-hepta-2,4,6-trien-2-yl]oxymethyl]-3aH-indole.
What is the SMILES notation for 5-[4-fluoro-2-(methoxymethyl)phenyl]-2-[[(2E,4Z)-hepta-2,4,6-trien-2-yl]oxymethyl]-3aH-indole?
The canonical SMILES for 5-[4-fluoro-2-(methoxymethyl)phenyl]-2-[[(2E,4Z)-hepta-2,4,6-trien-2-yl]oxymethyl]-3aH-indole is C=C/C=C\C=C(/C)OCC1=CC2C=C(c3ccc(F)cc3COC)C=CC2=N1.
What is the InChIKey of 5-[4-fluoro-2-(methoxymethyl)phenyl]-2-[[(2E,4Z)-hepta-2,4,6-trien-2-yl]oxymethyl]-3aH-indole?
The InChIKey is PXCQUCYFCXPNPO-IANWOCAHSA-N. The full InChI is InChI=1S/C24H24FNO2/c1-4-5-6-7-17(2)28-16-22-14-19-12-18(8-11-24(19)26-22)23-10-9-21(25)13-20(23)15-27-3/h4-14,19H,1,15-16H2,2-3H3/b6-5-,17-7+.
What are the key properties of 5-[4-fluoro-2-(methoxymethyl)phenyl]-2-[[(2E,4Z)-hepta-2,4,6-trien-2-yl]oxymethyl]-3aH-indole?
5-[4-fluoro-2-(methoxymethyl)phenyl]-2-[[(2E,4Z)-hepta-2,4,6-trien-2-yl]oxymethyl]-3aH-indole has a molecular weight of 377.46 g/mol, XLogP of 5.54, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-fluoro-2-(methoxymethyl)phenyl]-2-[[(2E,4Z)-hepta-2,4,6-trien-2-yl]oxymethyl]-3aH-indole is sourced from PubChem (CID 145145074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).