(2E)-2-[(1-ethylindol-5-yl)methylidene]-7-methoxy-3,4-dihydronaphthalen-1-one

C22H21NO2 — CID 134157583

IUPAC(2E)-2-[(1-ethylindol-5-yl)methylidene]-7-methoxy-3,4-dihydronaphthalen-1-one
SMILESCCn1ccc2cc(/C=C3\CCc4ccc(OC)cc4C3=O)ccc21
InChIInChI=1S/C22H21NO2/c1-3-23-11-10-17-12-15(4-9-21(17)23)13-18-6-5-16-7-8-19(25-2)14-20(16)22(18)24/h4,7-14H,3,5-6H2,1-2H3/b18-13+
InChIKeyIJCWZEZKZWOKFB-QGOAFFKASA-N
MW331.42 g/mol
LogP4.88
Rot. Bonds3

About (2E)-2-[(1-ethylindol-5-yl)methylidene]-7-methoxy-3,4-dihydronaphthalen-1-one

(2E)-2-[(1-ethylindol-5-yl)methylidene]-7-methoxy-3,4-dihydronaphthalen-1-one (PubChem CID 134157583) has the molecular formula C22H21NO2 and a molecular weight of 331.42 g/mol. Its IUPAC name is (2E)-2-[(1-ethylindol-5-yl)methylidene]-7-methoxy-3,4-dihydronaphthalen-1-one.

Molecular Properties

Compound Name(2E)-2-[(1-ethylindol-5-yl)methylidene]-7-methoxy-3,4-dihydronaphthalen-1-one
PubChem CID134157583
Molecular FormulaC22H21NO2
Molecular Weight331.42 g/mol
Exact Mass331.16
IUPAC Name(2E)-2-[(1-ethylindol-5-yl)methylidene]-7-methoxy-3,4-dihydronaphthalen-1-one
SMILESCCn1ccc2cc(/C=C3\CCc4ccc(OC)cc4C3=O)ccc21
InChIInChI=1S/C22H21NO2/c1-3-23-11-10-17-12-15(4-9-21(17)23)13-18-6-5-16-7-8-19(25-2)14-20(16)22(18)24/h4,7-14H,3,5-6H2,1-2H3/b18-13+
InChIKeyIJCWZEZKZWOKFB-QGOAFFKASA-N
XLogP4.88
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 54.88
H-Bond Donors ≤ 50
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 (2E)-2-[(1-ethylindol-5-yl)methylidene]-7-methoxy-3,4-dihydronaphthalen-1-one?
The IUPAC name of (2E)-2-[(1-ethylindol-5-yl)methylidene]-7-methoxy-3,4-dihydronaphthalen-1-one (CID 134157583) is (2E)-2-[(1-ethylindol-5-yl)methylidene]-7-methoxy-3,4-dihydronaphthalen-1-one.
What is the SMILES notation for (2E)-2-[(1-ethylindol-5-yl)methylidene]-7-methoxy-3,4-dihydronaphthalen-1-one?
The canonical SMILES for (2E)-2-[(1-ethylindol-5-yl)methylidene]-7-methoxy-3,4-dihydronaphthalen-1-one is CCn1ccc2cc(/C=C3\CCc4ccc(OC)cc4C3=O)ccc21.
What is the InChIKey of (2E)-2-[(1-ethylindol-5-yl)methylidene]-7-methoxy-3,4-dihydronaphthalen-1-one?
The InChIKey is IJCWZEZKZWOKFB-QGOAFFKASA-N. The full InChI is InChI=1S/C22H21NO2/c1-3-23-11-10-17-12-15(4-9-21(17)23)13-18-6-5-16-7-8-19(25-2)14-20(16)22(18)24/h4,7-14H,3,5-6H2,1-2H3/b18-13+.
What are the key properties of (2E)-2-[(1-ethylindol-5-yl)methylidene]-7-methoxy-3,4-dihydronaphthalen-1-one?
(2E)-2-[(1-ethylindol-5-yl)methylidene]-7-methoxy-3,4-dihydronaphthalen-1-one has a molecular weight of 331.42 g/mol, XLogP of 4.88, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(1-ethylindol-5-yl)methylidene]-7-methoxy-3,4-dihydronaphthalen-1-one is sourced from PubChem (CID 134157583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).