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

C17H11ClN2O — CID 5472558

IUPAC(3E)-3-[(2-chloro-1H-indol-3-yl)methylidene]-1H-indol-2-one
SMILESO=C1Nc2ccccc2/C1=C\c1c(Cl)[nH]c2ccccc12
InChIInChI=1S/C17H11ClN2O/c18-16-12(10-5-1-3-7-14(10)19-16)9-13-11-6-2-4-8-15(11)20-17(13)21/h1-9,19H,(H,20,21)/b13-9+
InChIKeyQJKBRWSJWQVKLY-UKTHLTGXSA-N
MW294.74 g/mol
LogP4.31
Rot. Bonds1

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

(3E)-3-[(2-chloro-1H-indol-3-yl)methylidene]-1H-indol-2-one (PubChem CID 5472558) has the molecular formula C17H11ClN2O and a molecular weight of 294.74 g/mol. Its IUPAC name is (3E)-3-[(2-chloro-1H-indol-3-yl)methylidene]-1H-indol-2-one.

Molecular Properties

Compound Name(3E)-3-[(2-chloro-1H-indol-3-yl)methylidene]-1H-indol-2-one
PubChem CID5472558
Molecular FormulaC17H11ClN2O
Molecular Weight294.74 g/mol
Exact Mass294.06
IUPAC Name(3E)-3-[(2-chloro-1H-indol-3-yl)methylidene]-1H-indol-2-one
SMILESO=C1Nc2ccccc2/C1=C\c1c(Cl)[nH]c2ccccc12
InChIInChI=1S/C17H11ClN2O/c18-16-12(10-5-1-3-7-14(10)19-16)9-13-11-6-2-4-8-15(11)20-17(13)21/h1-9,19H,(H,20,21)/b13-9+
InChIKeyQJKBRWSJWQVKLY-UKTHLTGXSA-N
XLogP4.31
TPSA44.89 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.74
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'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-1H-indol-3-yl)methylidene]-1H-indol-2-one?
The IUPAC name of (3E)-3-[(2-chloro-1H-indol-3-yl)methylidene]-1H-indol-2-one (CID 5472558) is (3E)-3-[(2-chloro-1H-indol-3-yl)methylidene]-1H-indol-2-one.
What is the SMILES notation for (3E)-3-[(2-chloro-1H-indol-3-yl)methylidene]-1H-indol-2-one?
The canonical SMILES for (3E)-3-[(2-chloro-1H-indol-3-yl)methylidene]-1H-indol-2-one is O=C1Nc2ccccc2/C1=C\c1c(Cl)[nH]c2ccccc12.
What is the InChIKey of (3E)-3-[(2-chloro-1H-indol-3-yl)methylidene]-1H-indol-2-one?
The InChIKey is QJKBRWSJWQVKLY-UKTHLTGXSA-N. The full InChI is InChI=1S/C17H11ClN2O/c18-16-12(10-5-1-3-7-14(10)19-16)9-13-11-6-2-4-8-15(11)20-17(13)21/h1-9,19H,(H,20,21)/b13-9+.
What are the key properties of (3E)-3-[(2-chloro-1H-indol-3-yl)methylidene]-1H-indol-2-one?
(3E)-3-[(2-chloro-1H-indol-3-yl)methylidene]-1H-indol-2-one has a molecular weight of 294.74 g/mol, XLogP of 4.31, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[(2-chloro-1H-indol-3-yl)methylidene]-1H-indol-2-one is sourced from PubChem (CID 5472558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).