(3E)-5-fluoro-3-[5-[3-(4-methylanilino)propyl]-3H-2-benzofuran-1-ylidene]-1H-indol-2-one

C26H23FN2O2 — CID 58586264

IUPAC(3E)-5-fluoro-3-[5-[3-(4-methylanilino)propyl]-3H-2-benzofuran-1-ylidene]-1H-indol-2-one
SMILESCc1ccc(NCCCc2ccc3c(c2)CO/C3=C2/C(=O)Nc3ccc(F)cc32)cc1
InChIInChI=1S/C26H23FN2O2/c1-16-4-8-20(9-5-16)28-12-2-3-17-6-10-21-18(13-17)15-31-25(21)24-22-14-19(27)7-11-23(22)29-26(24)30/h4-11,13-14,28H,2-3,12,15H2,1H3,(H,29,30)/b25-24+
InChIKeyODPVNADOVHPOEB-OCOZRVBESA-N
MW414.48 g/mol
LogP5.53
Rot. Bonds5

About (3E)-5-fluoro-3-[5-[3-(4-methylanilino)propyl]-3H-2-benzofuran-1-ylidene]-1H-indol-2-one

(3E)-5-fluoro-3-[5-[3-(4-methylanilino)propyl]-3H-2-benzofuran-1-ylidene]-1H-indol-2-one (PubChem CID 58586264) has the molecular formula C26H23FN2O2 and a molecular weight of 414.48 g/mol. Its IUPAC name is (3E)-5-fluoro-3-[5-[3-(4-methylanilino)propyl]-3H-2-benzofuran-1-ylidene]-1H-indol-2-one.

Molecular Properties

Compound Name(3E)-5-fluoro-3-[5-[3-(4-methylanilino)propyl]-3H-2-benzofuran-1-ylidene]-1H-indol-2-one
PubChem CID58586264
Molecular FormulaC26H23FN2O2
Molecular Weight414.48 g/mol
Exact Mass414.17
IUPAC Name(3E)-5-fluoro-3-[5-[3-(4-methylanilino)propyl]-3H-2-benzofuran-1-ylidene]-1H-indol-2-one
SMILESCc1ccc(NCCCc2ccc3c(c2)CO/C3=C2/C(=O)Nc3ccc(F)cc32)cc1
InChIInChI=1S/C26H23FN2O2/c1-16-4-8-20(9-5-16)28-12-2-3-17-6-10-21-18(13-17)15-31-25(21)24-22-14-19(27)7-11-23(22)29-26(24)30/h4-11,13-14,28H,2-3,12,15H2,1H3,(H,29,30)/b25-24+
InChIKeyODPVNADOVHPOEB-OCOZRVBESA-N
XLogP5.53
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.48
LogP ≤ 55.53
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'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-5-fluoro-3-[5-[3-(4-methylanilino)propyl]-3H-2-benzofuran-1-ylidene]-1H-indol-2-one?
The IUPAC name of (3E)-5-fluoro-3-[5-[3-(4-methylanilino)propyl]-3H-2-benzofuran-1-ylidene]-1H-indol-2-one (CID 58586264) is (3E)-5-fluoro-3-[5-[3-(4-methylanilino)propyl]-3H-2-benzofuran-1-ylidene]-1H-indol-2-one.
What is the SMILES notation for (3E)-5-fluoro-3-[5-[3-(4-methylanilino)propyl]-3H-2-benzofuran-1-ylidene]-1H-indol-2-one?
The canonical SMILES for (3E)-5-fluoro-3-[5-[3-(4-methylanilino)propyl]-3H-2-benzofuran-1-ylidene]-1H-indol-2-one is Cc1ccc(NCCCc2ccc3c(c2)CO/C3=C2/C(=O)Nc3ccc(F)cc32)cc1.
What is the InChIKey of (3E)-5-fluoro-3-[5-[3-(4-methylanilino)propyl]-3H-2-benzofuran-1-ylidene]-1H-indol-2-one?
The InChIKey is ODPVNADOVHPOEB-OCOZRVBESA-N. The full InChI is InChI=1S/C26H23FN2O2/c1-16-4-8-20(9-5-16)28-12-2-3-17-6-10-21-18(13-17)15-31-25(21)24-22-14-19(27)7-11-23(22)29-26(24)30/h4-11,13-14,28H,2-3,12,15H2,1H3,(H,29,30)/b25-24+.
What are the key properties of (3E)-5-fluoro-3-[5-[3-(4-methylanilino)propyl]-3H-2-benzofuran-1-ylidene]-1H-indol-2-one?
(3E)-5-fluoro-3-[5-[3-(4-methylanilino)propyl]-3H-2-benzofuran-1-ylidene]-1H-indol-2-one has a molecular weight of 414.48 g/mol, XLogP of 5.53, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-5-fluoro-3-[5-[3-(4-methylanilino)propyl]-3H-2-benzofuran-1-ylidene]-1H-indol-2-one is sourced from PubChem (CID 58586264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).