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

C24H28FNO2 — CID 58613734

IUPACmethyl (E)-3-[1-[ethyl-[2-(3-methylphenyl)ethyl]amino]-4-fluoro-2,3-dihydro-1H-inden-5-yl]prop-2-enoate
SMILESCCN(CCc1cccc(C)c1)C1CCc2c1ccc(/C=C/C(=O)OC)c2F
InChIInChI=1S/C24H28FNO2/c1-4-26(15-14-18-7-5-6-17(2)16-18)22-12-11-21-20(22)10-8-19(24(21)25)9-13-23(27)28-3/h5-10,13,16,22H,4,11-12,14-15H2,1-3H3/b13-9+
InChIKeyYEZOBHHMZATPFJ-UKTHLTGXSA-N
MW381.49 g/mol
LogP4.87
Rot. Bonds7

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

methyl (E)-3-[1-[ethyl-[2-(3-methylphenyl)ethyl]amino]-4-fluoro-2,3-dihydro-1H-inden-5-yl]prop-2-enoate (PubChem CID 58613734) has the molecular formula C24H28FNO2 and a molecular weight of 381.49 g/mol. Its IUPAC name is methyl (E)-3-[1-[ethyl-[2-(3-methylphenyl)ethyl]amino]-4-fluoro-2,3-dihydro-1H-inden-5-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[1-[ethyl-[2-(3-methylphenyl)ethyl]amino]-4-fluoro-2,3-dihydro-1H-inden-5-yl]prop-2-enoate
PubChem CID58613734
Molecular FormulaC24H28FNO2
Molecular Weight381.49 g/mol
Exact Mass381.21
IUPAC Namemethyl (E)-3-[1-[ethyl-[2-(3-methylphenyl)ethyl]amino]-4-fluoro-2,3-dihydro-1H-inden-5-yl]prop-2-enoate
SMILESCCN(CCc1cccc(C)c1)C1CCc2c1ccc(/C=C/C(=O)OC)c2F
InChIInChI=1S/C24H28FNO2/c1-4-26(15-14-18-7-5-6-17(2)16-18)22-12-11-21-20(22)10-8-19(24(21)25)9-13-23(27)28-3/h5-10,13,16,22H,4,11-12,14-15H2,1-3H3/b13-9+
InChIKeyYEZOBHHMZATPFJ-UKTHLTGXSA-N
XLogP4.87
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.49
LogP ≤ 54.87
H-Bond Donors ≤ 50
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-[ethyl-[2-(3-methylphenyl)ethyl]amino]-4-fluoro-2,3-dihydro-1H-inden-5-yl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[1-[ethyl-[2-(3-methylphenyl)ethyl]amino]-4-fluoro-2,3-dihydro-1H-inden-5-yl]prop-2-enoate (CID 58613734) is methyl (E)-3-[1-[ethyl-[2-(3-methylphenyl)ethyl]amino]-4-fluoro-2,3-dihydro-1H-inden-5-yl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[1-[ethyl-[2-(3-methylphenyl)ethyl]amino]-4-fluoro-2,3-dihydro-1H-inden-5-yl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[1-[ethyl-[2-(3-methylphenyl)ethyl]amino]-4-fluoro-2,3-dihydro-1H-inden-5-yl]prop-2-enoate is CCN(CCc1cccc(C)c1)C1CCc2c1ccc(/C=C/C(=O)OC)c2F.
What is the InChIKey of methyl (E)-3-[1-[ethyl-[2-(3-methylphenyl)ethyl]amino]-4-fluoro-2,3-dihydro-1H-inden-5-yl]prop-2-enoate?
The InChIKey is YEZOBHHMZATPFJ-UKTHLTGXSA-N. The full InChI is InChI=1S/C24H28FNO2/c1-4-26(15-14-18-7-5-6-17(2)16-18)22-12-11-21-20(22)10-8-19(24(21)25)9-13-23(27)28-3/h5-10,13,16,22H,4,11-12,14-15H2,1-3H3/b13-9+.
What are the key properties of methyl (E)-3-[1-[ethyl-[2-(3-methylphenyl)ethyl]amino]-4-fluoro-2,3-dihydro-1H-inden-5-yl]prop-2-enoate?
methyl (E)-3-[1-[ethyl-[2-(3-methylphenyl)ethyl]amino]-4-fluoro-2,3-dihydro-1H-inden-5-yl]prop-2-enoate has a molecular weight of 381.49 g/mol, XLogP of 4.87, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[1-[ethyl-[2-(3-methylphenyl)ethyl]amino]-4-fluoro-2,3-dihydro-1H-inden-5-yl]prop-2-enoate is sourced from PubChem (CID 58613734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).