(3E)-3-[(2,4-dipropoxyphenyl)methylidene]-1H-indol-2-one

C21H23NO3 — CID 2487662

IUPAC(3E)-3-[(2,4-dipropoxyphenyl)methylidene]-1H-indol-2-one
SMILESCCCOc1ccc(/C=C2/C(=O)Nc3ccccc32)c(OCCC)c1
InChIInChI=1S/C21H23NO3/c1-3-11-24-16-10-9-15(20(14-16)25-12-4-2)13-18-17-7-5-6-8-19(17)22-21(18)23/h5-10,13-14H,3-4,11-12H2,1-2H3,(H,22,23)/b18-13+
InChIKeyCODRRTHDNKXPKO-QGOAFFKASA-N
MW337.42 g/mol
LogP4.76
Rot. Bonds7

About (3E)-3-[(2,4-dipropoxyphenyl)methylidene]-1H-indol-2-one

(3E)-3-[(2,4-dipropoxyphenyl)methylidene]-1H-indol-2-one (PubChem CID 2487662) has the molecular formula C21H23NO3 and a molecular weight of 337.42 g/mol. Its IUPAC name is (3E)-3-[(2,4-dipropoxyphenyl)methylidene]-1H-indol-2-one.

Molecular Properties

Compound Name(3E)-3-[(2,4-dipropoxyphenyl)methylidene]-1H-indol-2-one
PubChem CID2487662
Molecular FormulaC21H23NO3
Molecular Weight337.42 g/mol
Exact Mass337.17
IUPAC Name(3E)-3-[(2,4-dipropoxyphenyl)methylidene]-1H-indol-2-one
SMILESCCCOc1ccc(/C=C2/C(=O)Nc3ccccc32)c(OCCC)c1
InChIInChI=1S/C21H23NO3/c1-3-11-24-16-10-9-15(20(14-16)25-12-4-2)13-18-17-7-5-6-8-19(17)22-21(18)23/h5-10,13-14H,3-4,11-12H2,1-2H3,(H,22,23)/b18-13+
InChIKeyCODRRTHDNKXPKO-QGOAFFKASA-N
XLogP4.76
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-[(2,4-dipropoxyphenyl)methylidene]-1H-indol-2-one?
The IUPAC name of (3E)-3-[(2,4-dipropoxyphenyl)methylidene]-1H-indol-2-one (CID 2487662) is (3E)-3-[(2,4-dipropoxyphenyl)methylidene]-1H-indol-2-one.
What is the SMILES notation for (3E)-3-[(2,4-dipropoxyphenyl)methylidene]-1H-indol-2-one?
The canonical SMILES for (3E)-3-[(2,4-dipropoxyphenyl)methylidene]-1H-indol-2-one is CCCOc1ccc(/C=C2/C(=O)Nc3ccccc32)c(OCCC)c1.
What is the InChIKey of (3E)-3-[(2,4-dipropoxyphenyl)methylidene]-1H-indol-2-one?
The InChIKey is CODRRTHDNKXPKO-QGOAFFKASA-N. The full InChI is InChI=1S/C21H23NO3/c1-3-11-24-16-10-9-15(20(14-16)25-12-4-2)13-18-17-7-5-6-8-19(17)22-21(18)23/h5-10,13-14H,3-4,11-12H2,1-2H3,(H,22,23)/b18-13+.
What are the key properties of (3E)-3-[(2,4-dipropoxyphenyl)methylidene]-1H-indol-2-one?
(3E)-3-[(2,4-dipropoxyphenyl)methylidene]-1H-indol-2-one has a molecular weight of 337.42 g/mol, XLogP of 4.76, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[(2,4-dipropoxyphenyl)methylidene]-1H-indol-2-one is sourced from PubChem (CID 2487662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).