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

C17H11ClN2O2 — CID 6520773

IUPAC(3E)-3-[(2-chloro-5-hydroxy-1H-indol-3-yl)methylidene]-1H-indol-2-one
SMILESO=C1Nc2ccccc2/C1=C\c1c(Cl)[nH]c2ccc(O)cc12
InChIInChI=1S/C17H11ClN2O2/c18-16-12(11-7-9(21)5-6-15(11)19-16)8-13-10-3-1-2-4-14(10)20-17(13)22/h1-8,19,21H,(H,20,22)/b13-8+
InChIKeyKUWIIHSTSPFZQQ-MDWZMJQESA-N
MW310.74 g/mol
LogP4.02
Rot. Bonds1

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

(3E)-3-[(2-chloro-5-hydroxy-1H-indol-3-yl)methylidene]-1H-indol-2-one (PubChem CID 6520773) has the molecular formula C17H11ClN2O2 and a molecular weight of 310.74 g/mol. Its IUPAC name is (3E)-3-[(2-chloro-5-hydroxy-1H-indol-3-yl)methylidene]-1H-indol-2-one.

Molecular Properties

Compound Name(3E)-3-[(2-chloro-5-hydroxy-1H-indol-3-yl)methylidene]-1H-indol-2-one
PubChem CID6520773
Molecular FormulaC17H11ClN2O2
Molecular Weight310.74 g/mol
Exact Mass310.05
IUPAC Name(3E)-3-[(2-chloro-5-hydroxy-1H-indol-3-yl)methylidene]-1H-indol-2-one
SMILESO=C1Nc2ccccc2/C1=C\c1c(Cl)[nH]c2ccc(O)cc12
InChIInChI=1S/C17H11ClN2O2/c18-16-12(11-7-9(21)5-6-15(11)19-16)8-13-10-3-1-2-4-14(10)20-17(13)22/h1-8,19,21H,(H,20,22)/b13-8+
InChIKeyKUWIIHSTSPFZQQ-MDWZMJQESA-N
XLogP4.02
TPSA65.12 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.74
LogP ≤ 54.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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-5-hydroxy-1H-indol-3-yl)methylidene]-1H-indol-2-one?
The IUPAC name of (3E)-3-[(2-chloro-5-hydroxy-1H-indol-3-yl)methylidene]-1H-indol-2-one (CID 6520773) is (3E)-3-[(2-chloro-5-hydroxy-1H-indol-3-yl)methylidene]-1H-indol-2-one.
What is the SMILES notation for (3E)-3-[(2-chloro-5-hydroxy-1H-indol-3-yl)methylidene]-1H-indol-2-one?
The canonical SMILES for (3E)-3-[(2-chloro-5-hydroxy-1H-indol-3-yl)methylidene]-1H-indol-2-one is O=C1Nc2ccccc2/C1=C\c1c(Cl)[nH]c2ccc(O)cc12.
What is the InChIKey of (3E)-3-[(2-chloro-5-hydroxy-1H-indol-3-yl)methylidene]-1H-indol-2-one?
The InChIKey is KUWIIHSTSPFZQQ-MDWZMJQESA-N. The full InChI is InChI=1S/C17H11ClN2O2/c18-16-12(11-7-9(21)5-6-15(11)19-16)8-13-10-3-1-2-4-14(10)20-17(13)22/h1-8,19,21H,(H,20,22)/b13-8+.
What are the key properties of (3E)-3-[(2-chloro-5-hydroxy-1H-indol-3-yl)methylidene]-1H-indol-2-one?
(3E)-3-[(2-chloro-5-hydroxy-1H-indol-3-yl)methylidene]-1H-indol-2-one has a molecular weight of 310.74 g/mol, XLogP of 4.02, 1 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[(2-chloro-5-hydroxy-1H-indol-3-yl)methylidene]-1H-indol-2-one is sourced from PubChem (CID 6520773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).