(3E)-6-chloro-3-[[4-(2-methoxyethoxy)naphthalen-1-yl]methylidene]-1H-indol-2-one

C22H18ClNO3 — CID 21370152

IUPAC(3E)-6-chloro-3-[[4-(2-methoxyethoxy)naphthalen-1-yl]methylidene]-1H-indol-2-one
SMILESCOCCOc1ccc(/C=C2/C(=O)Nc3cc(Cl)ccc32)c2ccccc12
InChIInChI=1S/C22H18ClNO3/c1-26-10-11-27-21-9-6-14(16-4-2-3-5-18(16)21)12-19-17-8-7-15(23)13-20(17)24-22(19)25/h2-9,12-13H,10-11H2,1H3,(H,24,25)/b19-12+
InChIKeyLZNCXFALXRYYJE-XDHOZWIPSA-N
MW379.84 g/mol
LogP5.01
Rot. Bonds5

About (3E)-6-chloro-3-[[4-(2-methoxyethoxy)naphthalen-1-yl]methylidene]-1H-indol-2-one

(3E)-6-chloro-3-[[4-(2-methoxyethoxy)naphthalen-1-yl]methylidene]-1H-indol-2-one (PubChem CID 21370152) has the molecular formula C22H18ClNO3 and a molecular weight of 379.84 g/mol. Its IUPAC name is (3E)-6-chloro-3-[[4-(2-methoxyethoxy)naphthalen-1-yl]methylidene]-1H-indol-2-one.

Molecular Properties

Compound Name(3E)-6-chloro-3-[[4-(2-methoxyethoxy)naphthalen-1-yl]methylidene]-1H-indol-2-one
PubChem CID21370152
Molecular FormulaC22H18ClNO3
Molecular Weight379.84 g/mol
Exact Mass379.10
IUPAC Name(3E)-6-chloro-3-[[4-(2-methoxyethoxy)naphthalen-1-yl]methylidene]-1H-indol-2-one
SMILESCOCCOc1ccc(/C=C2/C(=O)Nc3cc(Cl)ccc32)c2ccccc12
InChIInChI=1S/C22H18ClNO3/c1-26-10-11-27-21-9-6-14(16-4-2-3-5-18(16)21)12-19-17-8-7-15(23)13-20(17)24-22(19)25/h2-9,12-13H,10-11H2,1H3,(H,24,25)/b19-12+
InChIKeyLZNCXFALXRYYJE-XDHOZWIPSA-N
XLogP5.01
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.84
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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)-6-chloro-3-[[4-(2-methoxyethoxy)naphthalen-1-yl]methylidene]-1H-indol-2-one?
The IUPAC name of (3E)-6-chloro-3-[[4-(2-methoxyethoxy)naphthalen-1-yl]methylidene]-1H-indol-2-one (CID 21370152) is (3E)-6-chloro-3-[[4-(2-methoxyethoxy)naphthalen-1-yl]methylidene]-1H-indol-2-one.
What is the SMILES notation for (3E)-6-chloro-3-[[4-(2-methoxyethoxy)naphthalen-1-yl]methylidene]-1H-indol-2-one?
The canonical SMILES for (3E)-6-chloro-3-[[4-(2-methoxyethoxy)naphthalen-1-yl]methylidene]-1H-indol-2-one is COCCOc1ccc(/C=C2/C(=O)Nc3cc(Cl)ccc32)c2ccccc12.
What is the InChIKey of (3E)-6-chloro-3-[[4-(2-methoxyethoxy)naphthalen-1-yl]methylidene]-1H-indol-2-one?
The InChIKey is LZNCXFALXRYYJE-XDHOZWIPSA-N. The full InChI is InChI=1S/C22H18ClNO3/c1-26-10-11-27-21-9-6-14(16-4-2-3-5-18(16)21)12-19-17-8-7-15(23)13-20(17)24-22(19)25/h2-9,12-13H,10-11H2,1H3,(H,24,25)/b19-12+.
What are the key properties of (3E)-6-chloro-3-[[4-(2-methoxyethoxy)naphthalen-1-yl]methylidene]-1H-indol-2-one?
(3E)-6-chloro-3-[[4-(2-methoxyethoxy)naphthalen-1-yl]methylidene]-1H-indol-2-one has a molecular weight of 379.84 g/mol, XLogP of 5.01, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-6-chloro-3-[[4-(2-methoxyethoxy)naphthalen-1-yl]methylidene]-1H-indol-2-one is sourced from PubChem (CID 21370152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).