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

C26H30FNO4 — CID 164771811

IUPACmethyl (E)-3-[1-[2-(4-fluorophenyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc2c(c1)CCC2N(CCc1ccc(F)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C26H30FNO4/c1-26(2,3)32-25(30)28(16-15-18-5-10-21(27)11-6-18)23-13-9-20-17-19(7-12-22(20)23)8-14-24(29)31-4/h5-8,10-12,14,17,23H,9,13,15-16H2,1-4H3/b14-8+
InChIKeyQOQVGXUQHZYBAR-RIYZIHGNSA-N
MW439.53 g/mol
LogP5.48
Rot. Bonds6

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

methyl (E)-3-[1-[2-(4-fluorophenyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate (PubChem CID 164771811) has the molecular formula C26H30FNO4 and a molecular weight of 439.53 g/mol. Its IUPAC name is methyl (E)-3-[1-[2-(4-fluorophenyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[1-[2-(4-fluorophenyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate
PubChem CID164771811
Molecular FormulaC26H30FNO4
Molecular Weight439.53 g/mol
Exact Mass439.22
IUPAC Namemethyl (E)-3-[1-[2-(4-fluorophenyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc2c(c1)CCC2N(CCc1ccc(F)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C26H30FNO4/c1-26(2,3)32-25(30)28(16-15-18-5-10-21(27)11-6-18)23-13-9-20-17-19(7-12-22(20)23)8-14-24(29)31-4/h5-8,10-12,14,17,23H,9,13,15-16H2,1-4H3/b14-8+
InChIKeyQOQVGXUQHZYBAR-RIYZIHGNSA-N
XLogP5.48
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.53
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (E)-3-[1-[2-(4-fluorophenyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[1-[2-(4-fluorophenyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[1-[2-(4-fluorophenyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate (CID 164771811) is methyl (E)-3-[1-[2-(4-fluorophenyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[1-[2-(4-fluorophenyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[1-[2-(4-fluorophenyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate is COC(=O)/C=C/c1ccc2c(c1)CCC2N(CCc1ccc(F)cc1)C(=O)OC(C)(C)C.
What is the InChIKey of methyl (E)-3-[1-[2-(4-fluorophenyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate?
The InChIKey is QOQVGXUQHZYBAR-RIYZIHGNSA-N. The full InChI is InChI=1S/C26H30FNO4/c1-26(2,3)32-25(30)28(16-15-18-5-10-21(27)11-6-18)23-13-9-20-17-19(7-12-22(20)23)8-14-24(29)31-4/h5-8,10-12,14,17,23H,9,13,15-16H2,1-4H3/b14-8+.
What are the key properties of methyl (E)-3-[1-[2-(4-fluorophenyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate?
methyl (E)-3-[1-[2-(4-fluorophenyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate has a molecular weight of 439.53 g/mol, XLogP of 5.48, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[1-[2-(4-fluorophenyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate is sourced from PubChem (CID 164771811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).