(3Z)-5-bromo-3-[(3-methyl-1H-indol-2-yl)methylidene]-1H-indol-2-one

C18H13BrN2O — CID 22500294

IUPAC(3Z)-5-bromo-3-[(3-methyl-1H-indol-2-yl)methylidene]-1H-indol-2-one
SMILESCc1c(/C=C2\C(=O)Nc3ccc(Br)cc32)[nH]c2ccccc12
InChIInChI=1S/C18H13BrN2O/c1-10-12-4-2-3-5-15(12)20-17(10)9-14-13-8-11(19)6-7-16(13)21-18(14)22/h2-9,20H,1H3,(H,21,22)/b14-9-
InChIKeyCHDKFTZZLNOGHE-ZROIWOOFSA-N
MW353.22 g/mol
LogP4.73
Rot. Bonds1

About (3Z)-5-bromo-3-[(3-methyl-1H-indol-2-yl)methylidene]-1H-indol-2-one

(3Z)-5-bromo-3-[(3-methyl-1H-indol-2-yl)methylidene]-1H-indol-2-one (PubChem CID 22500294) has the molecular formula C18H13BrN2O and a molecular weight of 353.22 g/mol. Its IUPAC name is (3Z)-5-bromo-3-[(3-methyl-1H-indol-2-yl)methylidene]-1H-indol-2-one.

Molecular Properties

Compound Name(3Z)-5-bromo-3-[(3-methyl-1H-indol-2-yl)methylidene]-1H-indol-2-one
PubChem CID22500294
Molecular FormulaC18H13BrN2O
Molecular Weight353.22 g/mol
Exact Mass352.02
IUPAC Name(3Z)-5-bromo-3-[(3-methyl-1H-indol-2-yl)methylidene]-1H-indol-2-one
SMILESCc1c(/C=C2\C(=O)Nc3ccc(Br)cc32)[nH]c2ccccc12
InChIInChI=1S/C18H13BrN2O/c1-10-12-4-2-3-5-15(12)20-17(10)9-14-13-8-11(19)6-7-16(13)21-18(14)22/h2-9,20H,1H3,(H,21,22)/b14-9-
InChIKeyCHDKFTZZLNOGHE-ZROIWOOFSA-N
XLogP4.73
TPSA44.89 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.22
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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 (3Z)-5-bromo-3-[(3-methyl-1H-indol-2-yl)methylidene]-1H-indol-2-one?
The IUPAC name of (3Z)-5-bromo-3-[(3-methyl-1H-indol-2-yl)methylidene]-1H-indol-2-one (CID 22500294) is (3Z)-5-bromo-3-[(3-methyl-1H-indol-2-yl)methylidene]-1H-indol-2-one.
What is the SMILES notation for (3Z)-5-bromo-3-[(3-methyl-1H-indol-2-yl)methylidene]-1H-indol-2-one?
The canonical SMILES for (3Z)-5-bromo-3-[(3-methyl-1H-indol-2-yl)methylidene]-1H-indol-2-one is Cc1c(/C=C2\C(=O)Nc3ccc(Br)cc32)[nH]c2ccccc12.
What is the InChIKey of (3Z)-5-bromo-3-[(3-methyl-1H-indol-2-yl)methylidene]-1H-indol-2-one?
The InChIKey is CHDKFTZZLNOGHE-ZROIWOOFSA-N. The full InChI is InChI=1S/C18H13BrN2O/c1-10-12-4-2-3-5-15(12)20-17(10)9-14-13-8-11(19)6-7-16(13)21-18(14)22/h2-9,20H,1H3,(H,21,22)/b14-9-.
What are the key properties of (3Z)-5-bromo-3-[(3-methyl-1H-indol-2-yl)methylidene]-1H-indol-2-one?
(3Z)-5-bromo-3-[(3-methyl-1H-indol-2-yl)methylidene]-1H-indol-2-one has a molecular weight of 353.22 g/mol, XLogP of 4.73, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-5-bromo-3-[(3-methyl-1H-indol-2-yl)methylidene]-1H-indol-2-one is sourced from PubChem (CID 22500294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).