(3E)-5-methyl-3-[(1-propan-2-ylbenzimidazol-2-yl)methylidene]-1H-indol-2-one

C20H19N3O — CID 137317454

IUPAC(3E)-5-methyl-3-[(1-propan-2-ylbenzimidazol-2-yl)methylidene]-1H-indol-2-one
SMILESCc1ccc2c(c1)/C(=C\c1nc3ccccc3n1C(C)C)C(=O)N2
InChIInChI=1S/C20H19N3O/c1-12(2)23-18-7-5-4-6-17(18)21-19(23)11-15-14-10-13(3)8-9-16(14)22-20(15)24/h4-12H,1-3H3,(H,22,24)/b15-11+
InChIKeyZARPYARLLPEPGC-RVDMUPIBSA-N
MW317.39 g/mol
LogP4.42
Rot. Bonds2

About (3E)-5-methyl-3-[(1-propan-2-ylbenzimidazol-2-yl)methylidene]-1H-indol-2-one

(3E)-5-methyl-3-[(1-propan-2-ylbenzimidazol-2-yl)methylidene]-1H-indol-2-one (PubChem CID 137317454) has the molecular formula C20H19N3O and a molecular weight of 317.39 g/mol. Its IUPAC name is (3E)-5-methyl-3-[(1-propan-2-ylbenzimidazol-2-yl)methylidene]-1H-indol-2-one.

Molecular Properties

Compound Name(3E)-5-methyl-3-[(1-propan-2-ylbenzimidazol-2-yl)methylidene]-1H-indol-2-one
PubChem CID137317454
Molecular FormulaC20H19N3O
Molecular Weight317.39 g/mol
Exact Mass317.15
IUPAC Name(3E)-5-methyl-3-[(1-propan-2-ylbenzimidazol-2-yl)methylidene]-1H-indol-2-one
SMILESCc1ccc2c(c1)/C(=C\c1nc3ccccc3n1C(C)C)C(=O)N2
InChIInChI=1S/C20H19N3O/c1-12(2)23-18-7-5-4-6-17(18)21-19(23)11-15-14-10-13(3)8-9-16(14)22-20(15)24/h4-12H,1-3H3,(H,22,24)/b15-11+
InChIKeyZARPYARLLPEPGC-RVDMUPIBSA-N
XLogP4.42
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 (3E)-5-methyl-3-[(1-propan-2-ylbenzimidazol-2-yl)methylidene]-1H-indol-2-one?
The IUPAC name of (3E)-5-methyl-3-[(1-propan-2-ylbenzimidazol-2-yl)methylidene]-1H-indol-2-one (CID 137317454) is (3E)-5-methyl-3-[(1-propan-2-ylbenzimidazol-2-yl)methylidene]-1H-indol-2-one.
What is the SMILES notation for (3E)-5-methyl-3-[(1-propan-2-ylbenzimidazol-2-yl)methylidene]-1H-indol-2-one?
The canonical SMILES for (3E)-5-methyl-3-[(1-propan-2-ylbenzimidazol-2-yl)methylidene]-1H-indol-2-one is Cc1ccc2c(c1)/C(=C\c1nc3ccccc3n1C(C)C)C(=O)N2.
What is the InChIKey of (3E)-5-methyl-3-[(1-propan-2-ylbenzimidazol-2-yl)methylidene]-1H-indol-2-one?
The InChIKey is ZARPYARLLPEPGC-RVDMUPIBSA-N. The full InChI is InChI=1S/C20H19N3O/c1-12(2)23-18-7-5-4-6-17(18)21-19(23)11-15-14-10-13(3)8-9-16(14)22-20(15)24/h4-12H,1-3H3,(H,22,24)/b15-11+.
What are the key properties of (3E)-5-methyl-3-[(1-propan-2-ylbenzimidazol-2-yl)methylidene]-1H-indol-2-one?
(3E)-5-methyl-3-[(1-propan-2-ylbenzimidazol-2-yl)methylidene]-1H-indol-2-one has a molecular weight of 317.39 g/mol, XLogP of 4.42, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-5-methyl-3-[(1-propan-2-ylbenzimidazol-2-yl)methylidene]-1H-indol-2-one is sourced from PubChem (CID 137317454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).