(3Z)-4-bromo-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one

C15H13BrN2O — CID 143515088

IUPAC(3Z)-4-bromo-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one
SMILESCc1cc(C)c(/C=C2\C(=O)Nc3cccc(Br)c32)[nH]1
InChIInChI=1S/C15H13BrN2O/c1-8-6-9(2)17-13(8)7-10-14-11(16)4-3-5-12(14)18-15(10)19/h3-7,17H,1-2H3,(H,18,19)/b10-7-
InChIKeyDDNMVQKAQHVBIY-YFHOEESVSA-N
MW317.19 g/mol
LogP3.89
Rot. Bonds1

About (3Z)-4-bromo-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one

(3Z)-4-bromo-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one (PubChem CID 143515088) has the molecular formula C15H13BrN2O and a molecular weight of 317.19 g/mol. Its IUPAC name is (3Z)-4-bromo-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one.

Molecular Properties

Compound Name(3Z)-4-bromo-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one
PubChem CID143515088
Molecular FormulaC15H13BrN2O
Molecular Weight317.19 g/mol
Exact Mass316.02
IUPAC Name(3Z)-4-bromo-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one
SMILESCc1cc(C)c(/C=C2\C(=O)Nc3cccc(Br)c32)[nH]1
InChIInChI=1S/C15H13BrN2O/c1-8-6-9(2)17-13(8)7-10-14-11(16)4-3-5-12(14)18-15(10)19/h3-7,17H,1-2H3,(H,18,19)/b10-7-
InChIKeyDDNMVQKAQHVBIY-YFHOEESVSA-N
XLogP3.89
TPSA44.89 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.19
LogP ≤ 53.89
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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Related Compounds

(3Z)-4-chloro-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one
CID 11482682
(3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-6-hydroxy-1H-indol-2-one
CID 16725932
(3E)-5-chloro-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one
CID 5353977
(2Z)-2-(4-bromo-2-oxo-1H-indol-3-ylidene)acetic acid
CID 82276593
2-[[4-(4-chlorophenyl)-2-oxo-1H-indol-3-ylidene]methyl]-5-methyl-1H-pyrrole-3-carboxylic acid
CID 72637622
ethyl (2E)-2-(4-bromo-2-oxo-1H-indol-3-ylidene)acetate
CID 102205950
(3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-6-(3-isocyano-2-methylphenyl)-1H-indol-2-one
CID 140699759
(3Z)-3-ethylidene-4-methyl-1H-indol-2-one
CID 58635316
(3Z)-6-dimethoxyphosphoryl-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one
CID 59079639
(3E)-6-dimethoxyphosphoryl-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one
CID 23398065
(3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-7-pyrimidin-5-yl-1H-indol-2-one
CID 118696401
(3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-5-(trifluoromethoxy)-1H-indol-2-one
CID 46233648

Frequently Asked Questions

What is the IUPAC name of (3Z)-4-bromo-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one?
The IUPAC name of (3Z)-4-bromo-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one (CID 143515088) is (3Z)-4-bromo-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one.
What is the SMILES notation for (3Z)-4-bromo-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one?
The canonical SMILES for (3Z)-4-bromo-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one is Cc1cc(C)c(/C=C2\C(=O)Nc3cccc(Br)c32)[nH]1.
What is the InChIKey of (3Z)-4-bromo-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one?
The InChIKey is DDNMVQKAQHVBIY-YFHOEESVSA-N. The full InChI is InChI=1S/C15H13BrN2O/c1-8-6-9(2)17-13(8)7-10-14-11(16)4-3-5-12(14)18-15(10)19/h3-7,17H,1-2H3,(H,18,19)/b10-7-.
What are the key properties of (3Z)-4-bromo-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one?
(3Z)-4-bromo-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one has a molecular weight of 317.19 g/mol, XLogP of 3.89, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-4-bromo-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one is sourced from PubChem (CID 143515088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).