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

C24H25FN2O2 — CID 58613843

IUPACmethyl (E)-3-[1-[3-(5-fluoro-1H-indol-3-yl)propylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc2c(c1)CCC2NCCCc1c[nH]c2ccc(F)cc12
InChIInChI=1S/C24H25FN2O2/c1-29-24(28)11-5-16-4-8-20-17(13-16)6-9-22(20)26-12-2-3-18-15-27-23-10-7-19(25)14-21(18)23/h4-5,7-8,10-11,13-15,22,26-27H,2-3,6,9,12H2,1H3/b11-5+
InChIKeyAKXZXMYMWBGCCH-VZUCSPMQSA-N
MW392.47 g/mol
LogP4.70
Rot. Bonds7

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

methyl (E)-3-[1-[3-(5-fluoro-1H-indol-3-yl)propylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate (PubChem CID 58613843) has the molecular formula C24H25FN2O2 and a molecular weight of 392.47 g/mol. Its IUPAC name is methyl (E)-3-[1-[3-(5-fluoro-1H-indol-3-yl)propylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[1-[3-(5-fluoro-1H-indol-3-yl)propylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate
PubChem CID58613843
Molecular FormulaC24H25FN2O2
Molecular Weight392.47 g/mol
Exact Mass392.19
IUPAC Namemethyl (E)-3-[1-[3-(5-fluoro-1H-indol-3-yl)propylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc2c(c1)CCC2NCCCc1c[nH]c2ccc(F)cc12
InChIInChI=1S/C24H25FN2O2/c1-29-24(28)11-5-16-4-8-20-17(13-16)6-9-22(20)26-12-2-3-18-15-27-23-10-7-19(25)14-21(18)23/h4-5,7-8,10-11,13-15,22,26-27H,2-3,6,9,12H2,1H3/b11-5+
InChIKeyAKXZXMYMWBGCCH-VZUCSPMQSA-N
XLogP4.70
TPSA54.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.47
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[3-(5-fluoro-1H-indol-3-yl)propylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[1-[3-(5-fluoro-1H-indol-3-yl)propylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate (CID 58613843) is methyl (E)-3-[1-[3-(5-fluoro-1H-indol-3-yl)propylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[1-[3-(5-fluoro-1H-indol-3-yl)propylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[1-[3-(5-fluoro-1H-indol-3-yl)propylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate is COC(=O)/C=C/c1ccc2c(c1)CCC2NCCCc1c[nH]c2ccc(F)cc12.
What is the InChIKey of methyl (E)-3-[1-[3-(5-fluoro-1H-indol-3-yl)propylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate?
The InChIKey is AKXZXMYMWBGCCH-VZUCSPMQSA-N. The full InChI is InChI=1S/C24H25FN2O2/c1-29-24(28)11-5-16-4-8-20-17(13-16)6-9-22(20)26-12-2-3-18-15-27-23-10-7-19(25)14-21(18)23/h4-5,7-8,10-11,13-15,22,26-27H,2-3,6,9,12H2,1H3/b11-5+.
What are the key properties of methyl (E)-3-[1-[3-(5-fluoro-1H-indol-3-yl)propylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate?
methyl (E)-3-[1-[3-(5-fluoro-1H-indol-3-yl)propylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate has a molecular weight of 392.47 g/mol, XLogP of 4.70, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[1-[3-(5-fluoro-1H-indol-3-yl)propylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate is sourced from PubChem (CID 58613843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).