(3E)-3-[5-[(2,4-dimethoxyphenyl)methyl-methylamino]-3H-2-benzofuran-1-ylidene]-5-iodo-1H-indol-2-one

C26H23IN2O4 — CID 142817267

IUPAC(3E)-3-[5-[(2,4-dimethoxyphenyl)methyl-methylamino]-3H-2-benzofuran-1-ylidene]-5-iodo-1H-indol-2-one
SMILESCOc1ccc(CN(C)c2ccc3c(c2)CO/C3=C2/C(=O)Nc3ccc(I)cc32)c(OC)c1
InChIInChI=1S/C26H23IN2O4/c1-29(13-15-4-7-19(31-2)12-23(15)32-3)18-6-8-20-16(10-18)14-33-25(20)24-21-11-17(27)5-9-22(21)28-26(24)30/h4-12H,13-14H2,1-3H3,(H,28,30)/b25-24+
InChIKeyVTBYTXZFXNDVEM-OCOZRVBESA-N
MW554.38 g/mol
LogP5.30
Rot. Bonds5

About (3E)-3-[5-[(2,4-dimethoxyphenyl)methyl-methylamino]-3H-2-benzofuran-1-ylidene]-5-iodo-1H-indol-2-one

(3E)-3-[5-[(2,4-dimethoxyphenyl)methyl-methylamino]-3H-2-benzofuran-1-ylidene]-5-iodo-1H-indol-2-one (PubChem CID 142817267) has the molecular formula C26H23IN2O4 and a molecular weight of 554.38 g/mol. Its IUPAC name is (3E)-3-[5-[(2,4-dimethoxyphenyl)methyl-methylamino]-3H-2-benzofuran-1-ylidene]-5-iodo-1H-indol-2-one.

Molecular Properties

Compound Name(3E)-3-[5-[(2,4-dimethoxyphenyl)methyl-methylamino]-3H-2-benzofuran-1-ylidene]-5-iodo-1H-indol-2-one
PubChem CID142817267
Molecular FormulaC26H23IN2O4
Molecular Weight554.38 g/mol
Exact Mass554.07
IUPAC Name(3E)-3-[5-[(2,4-dimethoxyphenyl)methyl-methylamino]-3H-2-benzofuran-1-ylidene]-5-iodo-1H-indol-2-one
SMILESCOc1ccc(CN(C)c2ccc3c(c2)CO/C3=C2/C(=O)Nc3ccc(I)cc32)c(OC)c1
InChIInChI=1S/C26H23IN2O4/c1-29(13-15-4-7-19(31-2)12-23(15)32-3)18-6-8-20-16(10-18)14-33-25(20)24-21-11-17(27)5-9-22(21)28-26(24)30/h4-12H,13-14H2,1-3H3,(H,28,30)/b25-24+
InChIKeyVTBYTXZFXNDVEM-OCOZRVBESA-N
XLogP5.30
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.38
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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)-3-[5-[(2,4-dimethoxyphenyl)methyl-methylamino]-3H-2-benzofuran-1-ylidene]-5-iodo-1H-indol-2-one?
The IUPAC name of (3E)-3-[5-[(2,4-dimethoxyphenyl)methyl-methylamino]-3H-2-benzofuran-1-ylidene]-5-iodo-1H-indol-2-one (CID 142817267) is (3E)-3-[5-[(2,4-dimethoxyphenyl)methyl-methylamino]-3H-2-benzofuran-1-ylidene]-5-iodo-1H-indol-2-one.
What is the SMILES notation for (3E)-3-[5-[(2,4-dimethoxyphenyl)methyl-methylamino]-3H-2-benzofuran-1-ylidene]-5-iodo-1H-indol-2-one?
The canonical SMILES for (3E)-3-[5-[(2,4-dimethoxyphenyl)methyl-methylamino]-3H-2-benzofuran-1-ylidene]-5-iodo-1H-indol-2-one is COc1ccc(CN(C)c2ccc3c(c2)CO/C3=C2/C(=O)Nc3ccc(I)cc32)c(OC)c1.
What is the InChIKey of (3E)-3-[5-[(2,4-dimethoxyphenyl)methyl-methylamino]-3H-2-benzofuran-1-ylidene]-5-iodo-1H-indol-2-one?
The InChIKey is VTBYTXZFXNDVEM-OCOZRVBESA-N. The full InChI is InChI=1S/C26H23IN2O4/c1-29(13-15-4-7-19(31-2)12-23(15)32-3)18-6-8-20-16(10-18)14-33-25(20)24-21-11-17(27)5-9-22(21)28-26(24)30/h4-12H,13-14H2,1-3H3,(H,28,30)/b25-24+.
What are the key properties of (3E)-3-[5-[(2,4-dimethoxyphenyl)methyl-methylamino]-3H-2-benzofuran-1-ylidene]-5-iodo-1H-indol-2-one?
(3E)-3-[5-[(2,4-dimethoxyphenyl)methyl-methylamino]-3H-2-benzofuran-1-ylidene]-5-iodo-1H-indol-2-one has a molecular weight of 554.38 g/mol, XLogP of 5.30, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[5-[(2,4-dimethoxyphenyl)methyl-methylamino]-3H-2-benzofuran-1-ylidene]-5-iodo-1H-indol-2-one is sourced from PubChem (CID 142817267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).