(3E)-3-[(2-chloro-5-methoxy-1H-indol-3-yl)methylidene]-1-methylindol-2-one

C19H15ClN2O2 — CID 10759489

IUPAC(3E)-3-[(2-chloro-5-methoxy-1H-indol-3-yl)methylidene]-1-methylindol-2-one
SMILESCOc1ccc2[nH]c(Cl)c(/C=C3/C(=O)N(C)c4ccccc43)c2c1
InChIInChI=1S/C19H15ClN2O2/c1-22-17-6-4-3-5-12(17)15(19(22)23)10-14-13-9-11(24-2)7-8-16(13)21-18(14)20/h3-10,21H,1-2H3/b15-10+
InChIKeyYWVBGMWUFIOPCL-XNTDXEJSSA-N
MW338.79 g/mol
LogP4.35
Rot. Bonds2

About (3E)-3-[(2-chloro-5-methoxy-1H-indol-3-yl)methylidene]-1-methylindol-2-one

(3E)-3-[(2-chloro-5-methoxy-1H-indol-3-yl)methylidene]-1-methylindol-2-one (PubChem CID 10759489) has the molecular formula C19H15ClN2O2 and a molecular weight of 338.79 g/mol. Its IUPAC name is (3E)-3-[(2-chloro-5-methoxy-1H-indol-3-yl)methylidene]-1-methylindol-2-one.

Molecular Properties

Compound Name(3E)-3-[(2-chloro-5-methoxy-1H-indol-3-yl)methylidene]-1-methylindol-2-one
PubChem CID10759489
Molecular FormulaC19H15ClN2O2
Molecular Weight338.79 g/mol
Exact Mass338.08
IUPAC Name(3E)-3-[(2-chloro-5-methoxy-1H-indol-3-yl)methylidene]-1-methylindol-2-one
SMILESCOc1ccc2[nH]c(Cl)c(/C=C3/C(=O)N(C)c4ccccc43)c2c1
InChIInChI=1S/C19H15ClN2O2/c1-22-17-6-4-3-5-12(17)15(19(22)23)10-14-13-9-11(24-2)7-8-16(13)21-18(14)20/h3-10,21H,1-2H3/b15-10+
InChIKeyYWVBGMWUFIOPCL-XNTDXEJSSA-N
XLogP4.35
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.79
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'ene_five_het_L(4)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-[(2-chloro-5-methoxy-1H-indol-3-yl)methylidene]-1-methylindol-2-one?
The IUPAC name of (3E)-3-[(2-chloro-5-methoxy-1H-indol-3-yl)methylidene]-1-methylindol-2-one (CID 10759489) is (3E)-3-[(2-chloro-5-methoxy-1H-indol-3-yl)methylidene]-1-methylindol-2-one.
What is the SMILES notation for (3E)-3-[(2-chloro-5-methoxy-1H-indol-3-yl)methylidene]-1-methylindol-2-one?
The canonical SMILES for (3E)-3-[(2-chloro-5-methoxy-1H-indol-3-yl)methylidene]-1-methylindol-2-one is COc1ccc2[nH]c(Cl)c(/C=C3/C(=O)N(C)c4ccccc43)c2c1.
What is the InChIKey of (3E)-3-[(2-chloro-5-methoxy-1H-indol-3-yl)methylidene]-1-methylindol-2-one?
The InChIKey is YWVBGMWUFIOPCL-XNTDXEJSSA-N. The full InChI is InChI=1S/C19H15ClN2O2/c1-22-17-6-4-3-5-12(17)15(19(22)23)10-14-13-9-11(24-2)7-8-16(13)21-18(14)20/h3-10,21H,1-2H3/b15-10+.
What are the key properties of (3E)-3-[(2-chloro-5-methoxy-1H-indol-3-yl)methylidene]-1-methylindol-2-one?
(3E)-3-[(2-chloro-5-methoxy-1H-indol-3-yl)methylidene]-1-methylindol-2-one has a molecular weight of 338.79 g/mol, XLogP of 4.35, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[(2-chloro-5-methoxy-1H-indol-3-yl)methylidene]-1-methylindol-2-one is sourced from PubChem (CID 10759489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).