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

C15H14ClN3O — CID 123202625

IUPAC3-[(4-amino-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-5-chloro-1H-indol-2-one
SMILESCc1[nH]c(C=C2C(=O)Nc3ccc(Cl)cc32)c(C)c1N
InChIInChI=1S/C15H14ClN3O/c1-7-13(18-8(2)14(7)17)6-11-10-5-9(16)3-4-12(10)19-15(11)20/h3-6,18H,17H2,1-2H3,(H,19,20)
InChIKeyMBOZBWJUWLAHPS-UHFFFAOYSA-N
MW287.75 g/mol
LogP3.36
Rot. Bonds1

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

3-[(4-amino-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-5-chloro-1H-indol-2-one (PubChem CID 123202625) has the molecular formula C15H14ClN3O and a molecular weight of 287.75 g/mol. Its IUPAC name is 3-[(4-amino-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-5-chloro-1H-indol-2-one.

Molecular Properties

Compound Name3-[(4-amino-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-5-chloro-1H-indol-2-one
PubChem CID123202625
Molecular FormulaC15H14ClN3O
Molecular Weight287.75 g/mol
Exact Mass287.08
IUPAC Name3-[(4-amino-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-5-chloro-1H-indol-2-one
SMILESCc1[nH]c(C=C2C(=O)Nc3ccc(Cl)cc32)c(C)c1N
InChIInChI=1S/C15H14ClN3O/c1-7-13(18-8(2)14(7)17)6-11-10-5-9(16)3-4-12(10)19-15(11)20/h3-6,18H,17H2,1-2H3,(H,19,20)
InChIKeyMBOZBWJUWLAHPS-UHFFFAOYSA-N
XLogP3.36
TPSA70.91 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.75
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(3E)-5-chloro-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one
CID 5353977
3-[2-[(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-5-methyl-4-methylsulfonyl-1H-pyrrol-3-yl]propanoic acid
CID 73096116
ethyl 5-[(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrole-2-carboxylate
CID 67281073
(3E)-5-chloro-3-[(2,4,6-trimethylphenyl)methylidene]-1H-indol-2-one
CID 112979123
5-amino-3-[(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one
CID 54038703
3-[5-[(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid
CID 54319103
5-chloro-3-[(2-methylphenyl)methylidene]-1H-indol-2-one
CID 3943244
4-(2-carboxyethyl)-5-[(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-3-methyl-1H-pyrrole-2-carboxylic acid
CID 54419574
N-[6-(2-aminoanilino)-6-oxohexyl]-5-[(Z)-(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
CID 68846681
5-chloro-3-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-1H-indol-2-one
CID 5027354
(3E)-5-chloro-3-[(2,4-dichlorophenyl)methylidene]-1H-indol-2-one
CID 6243320
N-[3-[butyl(methyl)amino]propyl]-5-[(Z)-(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
CID 142214952

Frequently Asked Questions

What is the IUPAC name of 3-[(4-amino-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-5-chloro-1H-indol-2-one?
The IUPAC name of 3-[(4-amino-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-5-chloro-1H-indol-2-one (CID 123202625) is 3-[(4-amino-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-5-chloro-1H-indol-2-one.
What is the SMILES notation for 3-[(4-amino-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-5-chloro-1H-indol-2-one?
The canonical SMILES for 3-[(4-amino-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-5-chloro-1H-indol-2-one is Cc1[nH]c(C=C2C(=O)Nc3ccc(Cl)cc32)c(C)c1N.
What is the InChIKey of 3-[(4-amino-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-5-chloro-1H-indol-2-one?
The InChIKey is MBOZBWJUWLAHPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClN3O/c1-7-13(18-8(2)14(7)17)6-11-10-5-9(16)3-4-12(10)19-15(11)20/h3-6,18H,17H2,1-2H3,(H,19,20).
What are the key properties of 3-[(4-amino-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-5-chloro-1H-indol-2-one?
3-[(4-amino-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-5-chloro-1H-indol-2-one has a molecular weight of 287.75 g/mol, XLogP of 3.36, 1 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-amino-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-5-chloro-1H-indol-2-one is sourced from PubChem (CID 123202625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).