methyl (E)-3-[1-[2-(6-fluoro-1H-indol-3-yl)ethylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate

C23H23FN2O2 — CID 58614090

IUPACmethyl (E)-3-[1-[2-(6-fluoro-1H-indol-3-yl)ethylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc2c(c1)CCC2NCCc1c[nH]c2cc(F)ccc12
InChIInChI=1S/C23H23FN2O2/c1-28-23(27)9-3-15-2-6-19-16(12-15)4-8-21(19)25-11-10-17-14-26-22-13-18(24)5-7-20(17)22/h2-3,5-7,9,12-14,21,25-26H,4,8,10-11H2,1H3/b9-3+
InChIKeyWOOYJLPLKSRYKG-YCRREMRBSA-N
MW378.45 g/mol
LogP4.31
Rot. Bonds6

About methyl (E)-3-[1-[2-(6-fluoro-1H-indol-3-yl)ethylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate

methyl (E)-3-[1-[2-(6-fluoro-1H-indol-3-yl)ethylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate (PubChem CID 58614090) has the molecular formula C23H23FN2O2 and a molecular weight of 378.45 g/mol. Its IUPAC name is methyl (E)-3-[1-[2-(6-fluoro-1H-indol-3-yl)ethylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[1-[2-(6-fluoro-1H-indol-3-yl)ethylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate
PubChem CID58614090
Molecular FormulaC23H23FN2O2
Molecular Weight378.45 g/mol
Exact Mass378.17
IUPAC Namemethyl (E)-3-[1-[2-(6-fluoro-1H-indol-3-yl)ethylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc2c(c1)CCC2NCCc1c[nH]c2cc(F)ccc12
InChIInChI=1S/C23H23FN2O2/c1-28-23(27)9-3-15-2-6-19-16(12-15)4-8-21(19)25-11-10-17-14-26-22-13-18(24)5-7-20(17)22/h2-3,5-7,9,12-14,21,25-26H,4,8,10-11H2,1H3/b9-3+
InChIKeyWOOYJLPLKSRYKG-YCRREMRBSA-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-[1-[2-(6-fluoro-1H-indol-3-yl)ethylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[1-[2-(6-fluoro-1H-indol-3-yl)ethylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate (CID 58614090) is methyl (E)-3-[1-[2-(6-fluoro-1H-indol-3-yl)ethylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[1-[2-(6-fluoro-1H-indol-3-yl)ethylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[1-[2-(6-fluoro-1H-indol-3-yl)ethylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate is COC(=O)/C=C/c1ccc2c(c1)CCC2NCCc1c[nH]c2cc(F)ccc12.
What is the InChIKey of methyl (E)-3-[1-[2-(6-fluoro-1H-indol-3-yl)ethylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate?
The InChIKey is WOOYJLPLKSRYKG-YCRREMRBSA-N. The full InChI is InChI=1S/C23H23FN2O2/c1-28-23(27)9-3-15-2-6-19-16(12-15)4-8-21(19)25-11-10-17-14-26-22-13-18(24)5-7-20(17)22/h2-3,5-7,9,12-14,21,25-26H,4,8,10-11H2,1H3/b9-3+.
What are the key properties of methyl (E)-3-[1-[2-(6-fluoro-1H-indol-3-yl)ethylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate?
methyl (E)-3-[1-[2-(6-fluoro-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-[1-[2-(6-fluoro-1H-indol-3-yl)ethylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate is sourced from PubChem (CID 58614090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).