methyl (E)-3-[4-fluoro-1-[2-(1H-indol-3-yl)ethylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate

C23H23FN2O2 — CID 58613539

IUPACmethyl (E)-3-[4-fluoro-1-[2-(1H-indol-3-yl)ethylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc2c(c1F)CCC2NCCc1c[nH]c2ccccc12
InChIInChI=1S/C23H23FN2O2/c1-28-22(27)11-7-15-6-8-18-19(23(15)24)9-10-21(18)25-13-12-16-14-26-20-5-3-2-4-17(16)20/h2-8,11,14,21,25-26H,9-10,12-13H2,1H3/b11-7+
InChIKeyXYAXUFJZLFGHPT-YRNVUSSQSA-N
MW378.45 g/mol
LogP4.31
Rot. Bonds6

About methyl (E)-3-[4-fluoro-1-[2-(1H-indol-3-yl)ethylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate

methyl (E)-3-[4-fluoro-1-[2-(1H-indol-3-yl)ethylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate (PubChem CID 58613539) has the molecular formula C23H23FN2O2 and a molecular weight of 378.45 g/mol. Its IUPAC name is methyl (E)-3-[4-fluoro-1-[2-(1H-indol-3-yl)ethylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[4-fluoro-1-[2-(1H-indol-3-yl)ethylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate
PubChem CID58613539
Molecular FormulaC23H23FN2O2
Molecular Weight378.45 g/mol
Exact Mass378.17
IUPAC Namemethyl (E)-3-[4-fluoro-1-[2-(1H-indol-3-yl)ethylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc2c(c1F)CCC2NCCc1c[nH]c2ccccc12
InChIInChI=1S/C23H23FN2O2/c1-28-22(27)11-7-15-6-8-18-19(23(15)24)9-10-21(18)25-13-12-16-14-26-20-5-3-2-4-17(16)20/h2-8,11,14,21,25-26H,9-10,12-13H2,1H3/b11-7+
InChIKeyXYAXUFJZLFGHPT-YRNVUSSQSA-N
XLogP4.31
TPSA54.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[4-fluoro-1-[2-(1H-indol-3-yl)ethylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[4-fluoro-1-[2-(1H-indol-3-yl)ethylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate (CID 58613539) is methyl (E)-3-[4-fluoro-1-[2-(1H-indol-3-yl)ethylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[4-fluoro-1-[2-(1H-indol-3-yl)ethylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[4-fluoro-1-[2-(1H-indol-3-yl)ethylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate is COC(=O)/C=C/c1ccc2c(c1F)CCC2NCCc1c[nH]c2ccccc12.
What is the InChIKey of methyl (E)-3-[4-fluoro-1-[2-(1H-indol-3-yl)ethylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate?
The InChIKey is XYAXUFJZLFGHPT-YRNVUSSQSA-N. The full InChI is InChI=1S/C23H23FN2O2/c1-28-22(27)11-7-15-6-8-18-19(23(15)24)9-10-21(18)25-13-12-16-14-26-20-5-3-2-4-17(16)20/h2-8,11,14,21,25-26H,9-10,12-13H2,1H3/b11-7+.
What are the key properties of methyl (E)-3-[4-fluoro-1-[2-(1H-indol-3-yl)ethylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate?
methyl (E)-3-[4-fluoro-1-[2-(1H-indol-3-yl)ethylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate has a molecular weight of 378.45 g/mol, XLogP of 4.31, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[4-fluoro-1-[2-(1H-indol-3-yl)ethylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate is sourced from PubChem (CID 58613539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).