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

C25H28FNO4 — CID 155168337

IUPAC(E)-3-[1-[2-(4-fluorophenyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid
SMILESCC(C)(C)OC(=O)N(CCc1ccc(F)cc1)C1CCc2cc(/C=C/C(=O)O)ccc21
InChIInChI=1S/C25H28FNO4/c1-25(2,3)31-24(30)27(15-14-17-4-9-20(26)10-5-17)22-12-8-19-16-18(6-11-21(19)22)7-13-23(28)29/h4-7,9-11,13,16,22H,8,12,14-15H2,1-3H3,(H,28,29)/b13-7+
InChIKeyPMKUUXWJXKRYCD-NTUHNPAUSA-N
MW425.50 g/mol
LogP5.39
Rot. Bonds6

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

(E)-3-[1-[2-(4-fluorophenyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid (PubChem CID 155168337) has the molecular formula C25H28FNO4 and a molecular weight of 425.50 g/mol. Its IUPAC name is (E)-3-[1-[2-(4-fluorophenyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[1-[2-(4-fluorophenyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid
PubChem CID155168337
Molecular FormulaC25H28FNO4
Molecular Weight425.50 g/mol
Exact Mass425.20
IUPAC Name(E)-3-[1-[2-(4-fluorophenyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid
SMILESCC(C)(C)OC(=O)N(CCc1ccc(F)cc1)C1CCc2cc(/C=C/C(=O)O)ccc21
InChIInChI=1S/C25H28FNO4/c1-25(2,3)31-24(30)27(15-14-17-4-9-20(26)10-5-17)22-12-8-19-16-18(6-11-21(19)22)7-13-23(28)29/h4-7,9-11,13,16,22H,8,12,14-15H2,1-3H3,(H,28,29)/b13-7+
InChIKeyPMKUUXWJXKRYCD-NTUHNPAUSA-N
XLogP5.39
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.50
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-3-[1-[2-(4-fluorophenyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid 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 (E)-3-[1-[2-(4-fluorophenyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[1-[2-(4-fluorophenyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid (CID 155168337) is (E)-3-[1-[2-(4-fluorophenyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[1-[2-(4-fluorophenyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[1-[2-(4-fluorophenyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid is CC(C)(C)OC(=O)N(CCc1ccc(F)cc1)C1CCc2cc(/C=C/C(=O)O)ccc21.
What is the InChIKey of (E)-3-[1-[2-(4-fluorophenyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid?
The InChIKey is PMKUUXWJXKRYCD-NTUHNPAUSA-N. The full InChI is InChI=1S/C25H28FNO4/c1-25(2,3)31-24(30)27(15-14-17-4-9-20(26)10-5-17)22-12-8-19-16-18(6-11-21(19)22)7-13-23(28)29/h4-7,9-11,13,16,22H,8,12,14-15H2,1-3H3,(H,28,29)/b13-7+.
What are the key properties of (E)-3-[1-[2-(4-fluorophenyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid?
(E)-3-[1-[2-(4-fluorophenyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid has a molecular weight of 425.50 g/mol, XLogP of 5.39, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1-[2-(4-fluorophenyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid is sourced from PubChem (CID 155168337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).