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

C15H13ClN2O — CID 5353977

IUPAC(3E)-5-chloro-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one
SMILESCc1cc(C)c(/C=C2/C(=O)Nc3ccc(Cl)cc32)[nH]1
InChIInChI=1S/C15H13ClN2O/c1-8-5-9(2)17-14(8)7-12-11-6-10(16)3-4-13(11)18-15(12)19/h3-7,17H,1-2H3,(H,18,19)/b12-7+
InChIKeyXLBQNZICMYZIQT-KPKJPENVSA-N
MW272.74 g/mol
LogP3.78
Rot. Bonds1

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

(3E)-5-chloro-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one (PubChem CID 5353977) has the molecular formula C15H13ClN2O and a molecular weight of 272.74 g/mol. Its IUPAC name is (3E)-5-chloro-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one.

Molecular Properties

Compound Name(3E)-5-chloro-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one
PubChem CID5353977
Molecular FormulaC15H13ClN2O
Molecular Weight272.74 g/mol
Exact Mass272.07
IUPAC Name(3E)-5-chloro-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one
SMILESCc1cc(C)c(/C=C2/C(=O)Nc3ccc(Cl)cc32)[nH]1
InChIInChI=1S/C15H13ClN2O/c1-8-5-9(2)17-14(8)7-12-11-6-10(16)3-4-13(11)18-15(12)19/h3-7,17H,1-2H3,(H,18,19)/b12-7+
InChIKeyXLBQNZICMYZIQT-KPKJPENVSA-N
XLogP3.78
TPSA44.89 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.74
LogP ≤ 53.78
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

(3E)-5-chloro-3-[(2,4,6-trimethylphenyl)methylidene]-1H-indol-2-one
CID 112979123
ethyl 5-[(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrole-2-carboxylate
CID 67281073
5-chloro-3-[(2-methylphenyl)methylidene]-1H-indol-2-one
CID 3943244
3-[(4-amino-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-5-chloro-1H-indol-2-one
CID 123202625
(3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-5-(trifluoromethoxy)-1H-indol-2-one
CID 46233648
5-chloro-3-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-1H-indol-2-one
CID 5027354
3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-2-oxo-1H-indole-5-carboximidamide
CID 57273130
(3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-6-hydroxy-1H-indol-2-one
CID 16725932
3-[(4-tert-butylphenyl)methylidene]-5-chloro-1H-indol-2-one
CID 4605716
(3Z)-4-chloro-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one
CID 11482682
(3E)-5-chloro-3-[(2,4-dichlorophenyl)methylidene]-1H-indol-2-one
CID 6243320
CID 73212708
CID 73212708

Frequently Asked Questions

What is the IUPAC name of (3E)-5-chloro-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one?
The IUPAC name of (3E)-5-chloro-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one (CID 5353977) is (3E)-5-chloro-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one.
What is the SMILES notation for (3E)-5-chloro-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one?
The canonical SMILES for (3E)-5-chloro-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one is Cc1cc(C)c(/C=C2/C(=O)Nc3ccc(Cl)cc32)[nH]1.
What is the InChIKey of (3E)-5-chloro-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one?
The InChIKey is XLBQNZICMYZIQT-KPKJPENVSA-N. The full InChI is InChI=1S/C15H13ClN2O/c1-8-5-9(2)17-14(8)7-12-11-6-10(16)3-4-13(11)18-15(12)19/h3-7,17H,1-2H3,(H,18,19)/b12-7+.
What are the key properties of (3E)-5-chloro-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one?
(3E)-5-chloro-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one has a molecular weight of 272.74 g/mol, XLogP of 3.78, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-5-chloro-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one is sourced from PubChem (CID 5353977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).