(3Z)-3-[(5-methyl-1H-imidazol-4-yl)methylidene]-6-[3-(5-phenyl-1H-1,2,4-triazol-3-yl)anilino]-1H-indol-2-one

C27H21N7O — CID 59272746

IUPAC(3Z)-3-[(5-methyl-1H-imidazol-4-yl)methylidene]-6-[3-(5-phenyl-1H-1,2,4-triazol-3-yl)anilino]-1H-indol-2-one
SMILESCc1[nH]cnc1/C=C1\C(=O)Nc2cc(Nc3cccc(-c4n[nH]c(-c5ccccc5)n4)c3)ccc21
InChIInChI=1S/C27H21N7O/c1-16-23(29-15-28-16)14-22-21-11-10-20(13-24(21)31-27(22)35)30-19-9-5-8-18(12-19)26-32-25(33-34-26)17-6-3-2-4-7-17/h2-15,30H,1H3,(H,28,29)(H,31,35)(H,32,33,34)/b22-14-
InChIKeyWEKDYXAQVFZKBQ-HMAPJEAMSA-N
MW459.51 g/mol
LogP5.41
Rot. Bonds5

About (3Z)-3-[(5-methyl-1H-imidazol-4-yl)methylidene]-6-[3-(5-phenyl-1H-1,2,4-triazol-3-yl)anilino]-1H-indol-2-one

(3Z)-3-[(5-methyl-1H-imidazol-4-yl)methylidene]-6-[3-(5-phenyl-1H-1,2,4-triazol-3-yl)anilino]-1H-indol-2-one (PubChem CID 59272746) has the molecular formula C27H21N7O and a molecular weight of 459.51 g/mol. Its IUPAC name is (3Z)-3-[(5-methyl-1H-imidazol-4-yl)methylidene]-6-[3-(5-phenyl-1H-1,2,4-triazol-3-yl)anilino]-1H-indol-2-one.

Molecular Properties

Compound Name(3Z)-3-[(5-methyl-1H-imidazol-4-yl)methylidene]-6-[3-(5-phenyl-1H-1,2,4-triazol-3-yl)anilino]-1H-indol-2-one
PubChem CID59272746
Molecular FormulaC27H21N7O
Molecular Weight459.51 g/mol
Exact Mass459.18
IUPAC Name(3Z)-3-[(5-methyl-1H-imidazol-4-yl)methylidene]-6-[3-(5-phenyl-1H-1,2,4-triazol-3-yl)anilino]-1H-indol-2-one
SMILESCc1[nH]cnc1/C=C1\C(=O)Nc2cc(Nc3cccc(-c4n[nH]c(-c5ccccc5)n4)c3)ccc21
InChIInChI=1S/C27H21N7O/c1-16-23(29-15-28-16)14-22-21-11-10-20(13-24(21)31-27(22)35)30-19-9-5-8-18(12-19)26-32-25(33-34-26)17-6-3-2-4-7-17/h2-15,30H,1H3,(H,28,29)(H,31,35)(H,32,33,34)/b22-14-
InChIKeyWEKDYXAQVFZKBQ-HMAPJEAMSA-N
XLogP5.41
TPSA111.38 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.51
LogP ≤ 55.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[(5-methyl-1H-imidazol-4-yl)methylidene]-6-[3-(5-phenyl-1H-1,2,4-triazol-3-yl)anilino]-1H-indol-2-one?
The IUPAC name of (3Z)-3-[(5-methyl-1H-imidazol-4-yl)methylidene]-6-[3-(5-phenyl-1H-1,2,4-triazol-3-yl)anilino]-1H-indol-2-one (CID 59272746) is (3Z)-3-[(5-methyl-1H-imidazol-4-yl)methylidene]-6-[3-(5-phenyl-1H-1,2,4-triazol-3-yl)anilino]-1H-indol-2-one.
What is the SMILES notation for (3Z)-3-[(5-methyl-1H-imidazol-4-yl)methylidene]-6-[3-(5-phenyl-1H-1,2,4-triazol-3-yl)anilino]-1H-indol-2-one?
The canonical SMILES for (3Z)-3-[(5-methyl-1H-imidazol-4-yl)methylidene]-6-[3-(5-phenyl-1H-1,2,4-triazol-3-yl)anilino]-1H-indol-2-one is Cc1[nH]cnc1/C=C1\C(=O)Nc2cc(Nc3cccc(-c4n[nH]c(-c5ccccc5)n4)c3)ccc21.
What is the InChIKey of (3Z)-3-[(5-methyl-1H-imidazol-4-yl)methylidene]-6-[3-(5-phenyl-1H-1,2,4-triazol-3-yl)anilino]-1H-indol-2-one?
The InChIKey is WEKDYXAQVFZKBQ-HMAPJEAMSA-N. The full InChI is InChI=1S/C27H21N7O/c1-16-23(29-15-28-16)14-22-21-11-10-20(13-24(21)31-27(22)35)30-19-9-5-8-18(12-19)26-32-25(33-34-26)17-6-3-2-4-7-17/h2-15,30H,1H3,(H,28,29)(H,31,35)(H,32,33,34)/b22-14-.
What are the key properties of (3Z)-3-[(5-methyl-1H-imidazol-4-yl)methylidene]-6-[3-(5-phenyl-1H-1,2,4-triazol-3-yl)anilino]-1H-indol-2-one?
(3Z)-3-[(5-methyl-1H-imidazol-4-yl)methylidene]-6-[3-(5-phenyl-1H-1,2,4-triazol-3-yl)anilino]-1H-indol-2-one has a molecular weight of 459.51 g/mol, XLogP of 5.41, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[(5-methyl-1H-imidazol-4-yl)methylidene]-6-[3-(5-phenyl-1H-1,2,4-triazol-3-yl)anilino]-1H-indol-2-one is sourced from PubChem (CID 59272746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).