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

C21H19NO2 — CID 134154729

IUPAC(2E)-7-methoxy-2-[(1-methylindol-5-yl)methylidene]-3,4-dihydronaphthalen-1-one
SMILESCOc1ccc2c(c1)C(=O)/C(=C/c1ccc3c(ccn3C)c1)CC2
InChIInChI=1S/C21H19NO2/c1-22-10-9-16-11-14(3-8-20(16)22)12-17-5-4-15-6-7-18(24-2)13-19(15)21(17)23/h3,6-13H,4-5H2,1-2H3/b17-12+
InChIKeyKSRKDRMDHCYHHD-SFQUDFHCSA-N
MW317.39 g/mol
LogP4.40
Rot. Bonds2

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

(2E)-7-methoxy-2-[(1-methylindol-5-yl)methylidene]-3,4-dihydronaphthalen-1-one (PubChem CID 134154729) has the molecular formula C21H19NO2 and a molecular weight of 317.39 g/mol. Its IUPAC name is (2E)-7-methoxy-2-[(1-methylindol-5-yl)methylidene]-3,4-dihydronaphthalen-1-one.

Molecular Properties

Compound Name(2E)-7-methoxy-2-[(1-methylindol-5-yl)methylidene]-3,4-dihydronaphthalen-1-one
PubChem CID134154729
Molecular FormulaC21H19NO2
Molecular Weight317.39 g/mol
Exact Mass317.14
IUPAC Name(2E)-7-methoxy-2-[(1-methylindol-5-yl)methylidene]-3,4-dihydronaphthalen-1-one
SMILESCOc1ccc2c(c1)C(=O)/C(=C/c1ccc3c(ccn3C)c1)CC2
InChIInChI=1S/C21H19NO2/c1-22-10-9-16-11-14(3-8-20(16)22)12-17-5-4-15-6-7-18(24-2)13-19(15)21(17)23/h3,6-13H,4-5H2,1-2H3/b17-12+
InChIKeyKSRKDRMDHCYHHD-SFQUDFHCSA-N
XLogP4.40
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 54.40
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)-7-methoxy-2-[(1-methylindol-5-yl)methylidene]-3,4-dihydronaphthalen-1-one?
The IUPAC name of (2E)-7-methoxy-2-[(1-methylindol-5-yl)methylidene]-3,4-dihydronaphthalen-1-one (CID 134154729) is (2E)-7-methoxy-2-[(1-methylindol-5-yl)methylidene]-3,4-dihydronaphthalen-1-one.
What is the SMILES notation for (2E)-7-methoxy-2-[(1-methylindol-5-yl)methylidene]-3,4-dihydronaphthalen-1-one?
The canonical SMILES for (2E)-7-methoxy-2-[(1-methylindol-5-yl)methylidene]-3,4-dihydronaphthalen-1-one is COc1ccc2c(c1)C(=O)/C(=C/c1ccc3c(ccn3C)c1)CC2.
What is the InChIKey of (2E)-7-methoxy-2-[(1-methylindol-5-yl)methylidene]-3,4-dihydronaphthalen-1-one?
The InChIKey is KSRKDRMDHCYHHD-SFQUDFHCSA-N. The full InChI is InChI=1S/C21H19NO2/c1-22-10-9-16-11-14(3-8-20(16)22)12-17-5-4-15-6-7-18(24-2)13-19(15)21(17)23/h3,6-13H,4-5H2,1-2H3/b17-12+.
What are the key properties of (2E)-7-methoxy-2-[(1-methylindol-5-yl)methylidene]-3,4-dihydronaphthalen-1-one?
(2E)-7-methoxy-2-[(1-methylindol-5-yl)methylidene]-3,4-dihydronaphthalen-1-one has a molecular weight of 317.39 g/mol, XLogP of 4.40, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-7-methoxy-2-[(1-methylindol-5-yl)methylidene]-3,4-dihydronaphthalen-1-one is sourced from PubChem (CID 134154729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).