(3Z)-3-[(E)-1-phenylhept-1-en-3-ylidene]-1H-indol-2-one

C21H21NO — CID 101447430

IUPAC(3Z)-3-[(E)-1-phenylhept-1-en-3-ylidene]-1H-indol-2-one
SMILESCCCCC(/C=C/c1ccccc1)=C1/C(=O)Nc2ccccc21
InChIInChI=1S/C21H21NO/c1-2-3-11-17(15-14-16-9-5-4-6-10-16)20-18-12-7-8-13-19(18)22-21(20)23/h4-10,12-15H,2-3,11H2,1H3,(H,22,23)/b15-14+,20-17-
InChIKeyGLWPAVGXCYMFKE-URPSTEAUSA-N
MW303.41 g/mol
LogP5.30
Rot. Bonds5

About (3Z)-3-[(E)-1-phenylhept-1-en-3-ylidene]-1H-indol-2-one

(3Z)-3-[(E)-1-phenylhept-1-en-3-ylidene]-1H-indol-2-one (PubChem CID 101447430) has the molecular formula C21H21NO and a molecular weight of 303.41 g/mol. Its IUPAC name is (3Z)-3-[(E)-1-phenylhept-1-en-3-ylidene]-1H-indol-2-one.

Molecular Properties

Compound Name(3Z)-3-[(E)-1-phenylhept-1-en-3-ylidene]-1H-indol-2-one
PubChem CID101447430
Molecular FormulaC21H21NO
Molecular Weight303.41 g/mol
Exact Mass303.16
IUPAC Name(3Z)-3-[(E)-1-phenylhept-1-en-3-ylidene]-1H-indol-2-one
SMILESCCCCC(/C=C/c1ccccc1)=C1/C(=O)Nc2ccccc21
InChIInChI=1S/C21H21NO/c1-2-3-11-17(15-14-16-9-5-4-6-10-16)20-18-12-7-8-13-19(18)22-21(20)23/h4-10,12-15H,2-3,11H2,1H3,(H,22,23)/b15-14+,20-17-
InChIKeyGLWPAVGXCYMFKE-URPSTEAUSA-N
XLogP5.30
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500303.41
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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-[(E)-1-phenylhept-1-en-3-ylidene]-1H-indol-2-one?
The IUPAC name of (3Z)-3-[(E)-1-phenylhept-1-en-3-ylidene]-1H-indol-2-one (CID 101447430) is (3Z)-3-[(E)-1-phenylhept-1-en-3-ylidene]-1H-indol-2-one.
What is the SMILES notation for (3Z)-3-[(E)-1-phenylhept-1-en-3-ylidene]-1H-indol-2-one?
The canonical SMILES for (3Z)-3-[(E)-1-phenylhept-1-en-3-ylidene]-1H-indol-2-one is CCCCC(/C=C/c1ccccc1)=C1/C(=O)Nc2ccccc21.
What is the InChIKey of (3Z)-3-[(E)-1-phenylhept-1-en-3-ylidene]-1H-indol-2-one?
The InChIKey is GLWPAVGXCYMFKE-URPSTEAUSA-N. The full InChI is InChI=1S/C21H21NO/c1-2-3-11-17(15-14-16-9-5-4-6-10-16)20-18-12-7-8-13-19(18)22-21(20)23/h4-10,12-15H,2-3,11H2,1H3,(H,22,23)/b15-14+,20-17-.
What are the key properties of (3Z)-3-[(E)-1-phenylhept-1-en-3-ylidene]-1H-indol-2-one?
(3Z)-3-[(E)-1-phenylhept-1-en-3-ylidene]-1H-indol-2-one has a molecular weight of 303.41 g/mol, XLogP of 5.30, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[(E)-1-phenylhept-1-en-3-ylidene]-1H-indol-2-one is sourced from PubChem (CID 101447430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).