(3E)-4-chloro-3-[[2-chloro-1-[(4-chlorophenyl)methyl]-5-methoxy-6-methylindol-3-yl]methylidene]-1H-indol-2-one

C26H19Cl3N2O2 — CID 16738492

IUPAC(3E)-4-chloro-3-[[2-chloro-1-[(4-chlorophenyl)methyl]-5-methoxy-6-methylindol-3-yl]methylidene]-1H-indol-2-one
SMILESCOc1cc2c(/C=C3/C(=O)Nc4cccc(Cl)c43)c(Cl)n(Cc3ccc(Cl)cc3)c2cc1C
InChIInChI=1S/C26H19Cl3N2O2/c1-14-10-22-17(12-23(14)33-2)18(25(29)31(22)13-15-6-8-16(27)9-7-15)11-19-24-20(28)4-3-5-21(24)30-26(19)32/h3-12H,13H2,1-2H3,(H,30,32)/b19-11+
InChIKeyBIDFFADORGNONY-YBFXNURJSA-N
MW497.81 g/mol
LogP7.46
Rot. Bonds4

About (3E)-4-chloro-3-[[2-chloro-1-[(4-chlorophenyl)methyl]-5-methoxy-6-methylindol-3-yl]methylidene]-1H-indol-2-one

(3E)-4-chloro-3-[[2-chloro-1-[(4-chlorophenyl)methyl]-5-methoxy-6-methylindol-3-yl]methylidene]-1H-indol-2-one (PubChem CID 16738492) has the molecular formula C26H19Cl3N2O2 and a molecular weight of 497.81 g/mol. Its IUPAC name is (3E)-4-chloro-3-[[2-chloro-1-[(4-chlorophenyl)methyl]-5-methoxy-6-methylindol-3-yl]methylidene]-1H-indol-2-one.

Molecular Properties

Compound Name(3E)-4-chloro-3-[[2-chloro-1-[(4-chlorophenyl)methyl]-5-methoxy-6-methylindol-3-yl]methylidene]-1H-indol-2-one
PubChem CID16738492
Molecular FormulaC26H19Cl3N2O2
Molecular Weight497.81 g/mol
Exact Mass496.05
IUPAC Name(3E)-4-chloro-3-[[2-chloro-1-[(4-chlorophenyl)methyl]-5-methoxy-6-methylindol-3-yl]methylidene]-1H-indol-2-one
SMILESCOc1cc2c(/C=C3/C(=O)Nc4cccc(Cl)c43)c(Cl)n(Cc3ccc(Cl)cc3)c2cc1C
InChIInChI=1S/C26H19Cl3N2O2/c1-14-10-22-17(12-23(14)33-2)18(25(29)31(22)13-15-6-8-16(27)9-7-15)11-19-24-20(28)4-3-5-21(24)30-26(19)32/h3-12H,13H2,1-2H3,(H,30,32)/b19-11+
InChIKeyBIDFFADORGNONY-YBFXNURJSA-N
XLogP7.46
TPSA43.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.81
LogP ≤ 57.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_L(4)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-4-chloro-3-[[2-chloro-1-[(4-chlorophenyl)methyl]-5-methoxy-6-methylindol-3-yl]methylidene]-1H-indol-2-one?
The IUPAC name of (3E)-4-chloro-3-[[2-chloro-1-[(4-chlorophenyl)methyl]-5-methoxy-6-methylindol-3-yl]methylidene]-1H-indol-2-one (CID 16738492) is (3E)-4-chloro-3-[[2-chloro-1-[(4-chlorophenyl)methyl]-5-methoxy-6-methylindol-3-yl]methylidene]-1H-indol-2-one.
What is the SMILES notation for (3E)-4-chloro-3-[[2-chloro-1-[(4-chlorophenyl)methyl]-5-methoxy-6-methylindol-3-yl]methylidene]-1H-indol-2-one?
The canonical SMILES for (3E)-4-chloro-3-[[2-chloro-1-[(4-chlorophenyl)methyl]-5-methoxy-6-methylindol-3-yl]methylidene]-1H-indol-2-one is COc1cc2c(/C=C3/C(=O)Nc4cccc(Cl)c43)c(Cl)n(Cc3ccc(Cl)cc3)c2cc1C.
What is the InChIKey of (3E)-4-chloro-3-[[2-chloro-1-[(4-chlorophenyl)methyl]-5-methoxy-6-methylindol-3-yl]methylidene]-1H-indol-2-one?
The InChIKey is BIDFFADORGNONY-YBFXNURJSA-N. The full InChI is InChI=1S/C26H19Cl3N2O2/c1-14-10-22-17(12-23(14)33-2)18(25(29)31(22)13-15-6-8-16(27)9-7-15)11-19-24-20(28)4-3-5-21(24)30-26(19)32/h3-12H,13H2,1-2H3,(H,30,32)/b19-11+.
What are the key properties of (3E)-4-chloro-3-[[2-chloro-1-[(4-chlorophenyl)methyl]-5-methoxy-6-methylindol-3-yl]methylidene]-1H-indol-2-one?
(3E)-4-chloro-3-[[2-chloro-1-[(4-chlorophenyl)methyl]-5-methoxy-6-methylindol-3-yl]methylidene]-1H-indol-2-one has a molecular weight of 497.81 g/mol, XLogP of 7.46, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-4-chloro-3-[[2-chloro-1-[(4-chlorophenyl)methyl]-5-methoxy-6-methylindol-3-yl]methylidene]-1H-indol-2-one is sourced from PubChem (CID 16738492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).