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

C19H17N3O — CID 137290242

IUPAC(3E)-3-[(1-propan-2-ylbenzimidazol-2-yl)methylidene]-1H-indol-2-one
SMILESCC(C)n1c(/C=C2/C(=O)Nc3ccccc32)nc2ccccc21
InChIInChI=1S/C19H17N3O/c1-12(2)22-17-10-6-5-9-16(17)20-18(22)11-14-13-7-3-4-8-15(13)21-19(14)23/h3-12H,1-2H3,(H,21,23)/b14-11+
InChIKeyBIUGVSBHIPEDKR-SDNWHVSQSA-N
MW303.37 g/mol
LogP4.11
Rot. Bonds2

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

(3E)-3-[(1-propan-2-ylbenzimidazol-2-yl)methylidene]-1H-indol-2-one (PubChem CID 137290242) has the molecular formula C19H17N3O and a molecular weight of 303.37 g/mol. Its IUPAC name is (3E)-3-[(1-propan-2-ylbenzimidazol-2-yl)methylidene]-1H-indol-2-one.

Molecular Properties

Compound Name(3E)-3-[(1-propan-2-ylbenzimidazol-2-yl)methylidene]-1H-indol-2-one
PubChem CID137290242
Molecular FormulaC19H17N3O
Molecular Weight303.37 g/mol
Exact Mass303.14
IUPAC Name(3E)-3-[(1-propan-2-ylbenzimidazol-2-yl)methylidene]-1H-indol-2-one
SMILESCC(C)n1c(/C=C2/C(=O)Nc3ccccc32)nc2ccccc21
InChIInChI=1S/C19H17N3O/c1-12(2)22-17-10-6-5-9-16(17)20-18(22)11-14-13-7-3-4-8-15(13)21-19(14)23/h3-12H,1-2H3,(H,21,23)/b14-11+
InChIKeyBIUGVSBHIPEDKR-SDNWHVSQSA-N
XLogP4.11
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.37
LogP ≤ 54.11
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)-3-[(1-propan-2-ylbenzimidazol-2-yl)methylidene]-1H-indol-2-one?
The IUPAC name of (3E)-3-[(1-propan-2-ylbenzimidazol-2-yl)methylidene]-1H-indol-2-one (CID 137290242) is (3E)-3-[(1-propan-2-ylbenzimidazol-2-yl)methylidene]-1H-indol-2-one.
What is the SMILES notation for (3E)-3-[(1-propan-2-ylbenzimidazol-2-yl)methylidene]-1H-indol-2-one?
The canonical SMILES for (3E)-3-[(1-propan-2-ylbenzimidazol-2-yl)methylidene]-1H-indol-2-one is CC(C)n1c(/C=C2/C(=O)Nc3ccccc32)nc2ccccc21.
What is the InChIKey of (3E)-3-[(1-propan-2-ylbenzimidazol-2-yl)methylidene]-1H-indol-2-one?
The InChIKey is BIUGVSBHIPEDKR-SDNWHVSQSA-N. The full InChI is InChI=1S/C19H17N3O/c1-12(2)22-17-10-6-5-9-16(17)20-18(22)11-14-13-7-3-4-8-15(13)21-19(14)23/h3-12H,1-2H3,(H,21,23)/b14-11+.
What are the key properties of (3E)-3-[(1-propan-2-ylbenzimidazol-2-yl)methylidene]-1H-indol-2-one?
(3E)-3-[(1-propan-2-ylbenzimidazol-2-yl)methylidene]-1H-indol-2-one has a molecular weight of 303.37 g/mol, XLogP of 4.11, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[(1-propan-2-ylbenzimidazol-2-yl)methylidene]-1H-indol-2-one is sourced from PubChem (CID 137290242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).