(2E)-6,7-dimethoxy-2-[(1-methylindol-6-yl)methylidene]-3,4-dihydronaphthalen-1-one

C22H21NO3 — CID 134143622

IUPAC(2E)-6,7-dimethoxy-2-[(1-methylindol-6-yl)methylidene]-3,4-dihydronaphthalen-1-one
SMILESCOc1cc2c(cc1OC)C(=O)/C(=C/c1ccc3ccn(C)c3c1)CC2
InChIInChI=1S/C22H21NO3/c1-23-9-8-15-5-4-14(11-19(15)23)10-17-7-6-16-12-20(25-2)21(26-3)13-18(16)22(17)24/h4-5,8-13H,6-7H2,1-3H3/b17-10+
InChIKeyWQFLNYDHNIHORH-LICLKQGHSA-N
MW347.41 g/mol
LogP4.41
Rot. Bonds3

About (2E)-6,7-dimethoxy-2-[(1-methylindol-6-yl)methylidene]-3,4-dihydronaphthalen-1-one

(2E)-6,7-dimethoxy-2-[(1-methylindol-6-yl)methylidene]-3,4-dihydronaphthalen-1-one (PubChem CID 134143622) has the molecular formula C22H21NO3 and a molecular weight of 347.41 g/mol. Its IUPAC name is (2E)-6,7-dimethoxy-2-[(1-methylindol-6-yl)methylidene]-3,4-dihydronaphthalen-1-one.

Molecular Properties

Compound Name(2E)-6,7-dimethoxy-2-[(1-methylindol-6-yl)methylidene]-3,4-dihydronaphthalen-1-one
PubChem CID134143622
Molecular FormulaC22H21NO3
Molecular Weight347.41 g/mol
Exact Mass347.15
IUPAC Name(2E)-6,7-dimethoxy-2-[(1-methylindol-6-yl)methylidene]-3,4-dihydronaphthalen-1-one
SMILESCOc1cc2c(cc1OC)C(=O)/C(=C/c1ccc3ccn(C)c3c1)CC2
InChIInChI=1S/C22H21NO3/c1-23-9-8-15-5-4-14(11-19(15)23)10-17-7-6-16-12-20(25-2)21(26-3)13-18(16)22(17)24/h4-5,8-13H,6-7H2,1-3H3/b17-10+
InChIKeyWQFLNYDHNIHORH-LICLKQGHSA-N
XLogP4.41
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.41
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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)-6,7-dimethoxy-2-[(1-methylindol-6-yl)methylidene]-3,4-dihydronaphthalen-1-one?
The IUPAC name of (2E)-6,7-dimethoxy-2-[(1-methylindol-6-yl)methylidene]-3,4-dihydronaphthalen-1-one (CID 134143622) is (2E)-6,7-dimethoxy-2-[(1-methylindol-6-yl)methylidene]-3,4-dihydronaphthalen-1-one.
What is the SMILES notation for (2E)-6,7-dimethoxy-2-[(1-methylindol-6-yl)methylidene]-3,4-dihydronaphthalen-1-one?
The canonical SMILES for (2E)-6,7-dimethoxy-2-[(1-methylindol-6-yl)methylidene]-3,4-dihydronaphthalen-1-one is COc1cc2c(cc1OC)C(=O)/C(=C/c1ccc3ccn(C)c3c1)CC2.
What is the InChIKey of (2E)-6,7-dimethoxy-2-[(1-methylindol-6-yl)methylidene]-3,4-dihydronaphthalen-1-one?
The InChIKey is WQFLNYDHNIHORH-LICLKQGHSA-N. The full InChI is InChI=1S/C22H21NO3/c1-23-9-8-15-5-4-14(11-19(15)23)10-17-7-6-16-12-20(25-2)21(26-3)13-18(16)22(17)24/h4-5,8-13H,6-7H2,1-3H3/b17-10+.
What are the key properties of (2E)-6,7-dimethoxy-2-[(1-methylindol-6-yl)methylidene]-3,4-dihydronaphthalen-1-one?
(2E)-6,7-dimethoxy-2-[(1-methylindol-6-yl)methylidene]-3,4-dihydronaphthalen-1-one has a molecular weight of 347.41 g/mol, XLogP of 4.41, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-6,7-dimethoxy-2-[(1-methylindol-6-yl)methylidene]-3,4-dihydronaphthalen-1-one is sourced from PubChem (CID 134143622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).