(3E)-6-chloro-3-[[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]methylidene]-1H-indol-2-one

C21H16ClN3O3 — CID 21370109

IUPAC(3E)-6-chloro-3-[[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]methylidene]-1H-indol-2-one
SMILESCc1cc(/C=C2/C(=O)Nc3cc(Cl)ccc32)c(C)n1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H16ClN3O3/c1-12-9-14(10-19-18-8-3-15(22)11-20(18)23-21(19)26)13(2)24(12)16-4-6-17(7-5-16)25(27)28/h3-11H,1-2H3,(H,23,26)/b19-10+
InChIKeyLKJULJOAWLCTAQ-VXLYETTFSA-N
MW393.83 g/mol
LogP5.15
Rot. Bonds3

About (3E)-6-chloro-3-[[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]methylidene]-1H-indol-2-one

(3E)-6-chloro-3-[[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]methylidene]-1H-indol-2-one (PubChem CID 21370109) has the molecular formula C21H16ClN3O3 and a molecular weight of 393.83 g/mol. Its IUPAC name is (3E)-6-chloro-3-[[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]methylidene]-1H-indol-2-one.

Molecular Properties

Compound Name(3E)-6-chloro-3-[[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]methylidene]-1H-indol-2-one
PubChem CID21370109
Molecular FormulaC21H16ClN3O3
Molecular Weight393.83 g/mol
Exact Mass393.09
IUPAC Name(3E)-6-chloro-3-[[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]methylidene]-1H-indol-2-one
SMILESCc1cc(/C=C2/C(=O)Nc3cc(Cl)ccc32)c(C)n1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H16ClN3O3/c1-12-9-14(10-19-18-8-3-15(22)11-20(18)23-21(19)26)13(2)24(12)16-4-6-17(7-5-16)25(27)28/h3-11H,1-2H3,(H,23,26)/b19-10+
InChIKeyLKJULJOAWLCTAQ-VXLYETTFSA-N
XLogP5.15
TPSA77.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.83
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'ene_five_het_L(4)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3E)-6-chloro-3-[[1-(3,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1H-indol-2-one
CID 21370127
(3E)-3-[[1-(4-bromo-3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-6-chloro-1H-indol-2-one
CID 21370141
(3E)-6-chloro-3-[[2,5-dimethyl-1-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]pyrrol-3-yl]methylidene]-1H-indol-2-one
CID 2353729
(5Z)-5-[[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 5345595
(3E)-3-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-1H-indol-2-one
CID 964191
(5Z)-5-[[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]methylidene]-1-(2,4-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126135445
(5Z)-5-[[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione
CID 1349418
1-(4-chlorophenyl)-5-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 3121478
5-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione
CID 3541813
(3E)-3-[[1-(4-bromo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one
CID 21374140
(5Z)-5-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-pyridin-4-yl-1,3-diazinane-2,4,6-trione
CID 126398730
5-[[2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 126006388

Frequently Asked Questions

What is the IUPAC name of (3E)-6-chloro-3-[[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]methylidene]-1H-indol-2-one?
The IUPAC name of (3E)-6-chloro-3-[[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]methylidene]-1H-indol-2-one (CID 21370109) is (3E)-6-chloro-3-[[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]methylidene]-1H-indol-2-one.
What is the SMILES notation for (3E)-6-chloro-3-[[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]methylidene]-1H-indol-2-one?
The canonical SMILES for (3E)-6-chloro-3-[[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]methylidene]-1H-indol-2-one is Cc1cc(/C=C2/C(=O)Nc3cc(Cl)ccc32)c(C)n1-c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (3E)-6-chloro-3-[[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]methylidene]-1H-indol-2-one?
The InChIKey is LKJULJOAWLCTAQ-VXLYETTFSA-N. The full InChI is InChI=1S/C21H16ClN3O3/c1-12-9-14(10-19-18-8-3-15(22)11-20(18)23-21(19)26)13(2)24(12)16-4-6-17(7-5-16)25(27)28/h3-11H,1-2H3,(H,23,26)/b19-10+.
What are the key properties of (3E)-6-chloro-3-[[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]methylidene]-1H-indol-2-one?
(3E)-6-chloro-3-[[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]methylidene]-1H-indol-2-one has a molecular weight of 393.83 g/mol, XLogP of 5.15, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-6-chloro-3-[[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]methylidene]-1H-indol-2-one is sourced from PubChem (CID 21370109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).