methyl 4-[(E)-(6-chloro-5-nitro-2-oxo-1H-indol-3-ylidene)methyl]benzoate

C17H11ClN2O5 — CID 43068023

IUPACmethyl 4-[(E)-(6-chloro-5-nitro-2-oxo-1H-indol-3-ylidene)methyl]benzoate
SMILESCOC(=O)c1ccc(/C=C2/C(=O)Nc3cc(Cl)c([N+](=O)[O-])cc32)cc1
InChIInChI=1S/C17H11ClN2O5/c1-25-17(22)10-4-2-9(3-5-10)6-12-11-7-15(20(23)24)13(18)8-14(11)19-16(12)21/h2-8H,1H3,(H,19,21)/b12-6+
InChIKeyVPSBCNFDKGJTHT-WUXMJOGZSA-N
MW358.74 g/mol
LogP3.53
Rot. Bonds3

About methyl 4-[(E)-(6-chloro-5-nitro-2-oxo-1H-indol-3-ylidene)methyl]benzoate

methyl 4-[(E)-(6-chloro-5-nitro-2-oxo-1H-indol-3-ylidene)methyl]benzoate (PubChem CID 43068023) has the molecular formula C17H11ClN2O5 and a molecular weight of 358.74 g/mol. Its IUPAC name is methyl 4-[(E)-(6-chloro-5-nitro-2-oxo-1H-indol-3-ylidene)methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(E)-(6-chloro-5-nitro-2-oxo-1H-indol-3-ylidene)methyl]benzoate
PubChem CID43068023
Molecular FormulaC17H11ClN2O5
Molecular Weight358.74 g/mol
Exact Mass358.04
IUPAC Namemethyl 4-[(E)-(6-chloro-5-nitro-2-oxo-1H-indol-3-ylidene)methyl]benzoate
SMILESCOC(=O)c1ccc(/C=C2/C(=O)Nc3cc(Cl)c([N+](=O)[O-])cc32)cc1
InChIInChI=1S/C17H11ClN2O5/c1-25-17(22)10-4-2-9(3-5-10)6-12-11-7-15(20(23)24)13(18)8-14(11)19-16(12)21/h2-8H,1H3,(H,19,21)/b12-6+
InChIKeyVPSBCNFDKGJTHT-WUXMJOGZSA-N
XLogP3.53
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.74
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

(3E)-6-chloro-3-[(4-fluorophenyl)methylidene]-5-nitro-1H-indol-2-one
CID 43068039
(3E)-6-chloro-3-[(4-methyl-3-nitrophenyl)methylidene]-5-nitro-1H-indol-2-one
CID 43071469
(3E)-6-chloro-3-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-5-nitro-1H-indol-2-one
CID 43068017
(3E)-5-chloro-3-[(4-chloro-3-nitrophenyl)methylidene]-1H-indol-2-one
CID 2688437
(3E)-3-[(2-bromophenyl)methylidene]-6-chloro-5-nitro-1H-indol-2-one
CID 43068024
(3E)-3-[(4-chloro-3-nitrophenyl)methylidene]-1H-indol-2-one
CID 2357006
methyl 4-[(4-methoxycarbonylphenyl)methylidene]-2-methyl-5-oxo-1H-pyrrole-3-carboxylate
CID 694644
(3E)-3-[(4-bromothiophen-2-yl)methylidene]-6-chloro-5-nitro-1H-indol-2-one
CID 43071473
(3Z)-3-[(1-benzylpyrazol-4-yl)methylidene]-6-chloro-5-nitro-1H-indol-2-one
CID 47029662
(3Z)-3-[(4-chlorophenyl)methylidene]-5-nitro-1H-indol-2-one
CID 134104720
methyl 4-[(E)-2-(3,5-dichloro-4-nitrophenyl)ethenyl]benzoate
CID 66738652
methyl 4-(3-chloro-4-nitrophenoxy)benzoate
CID 174330621

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(E)-(6-chloro-5-nitro-2-oxo-1H-indol-3-ylidene)methyl]benzoate?
The IUPAC name of methyl 4-[(E)-(6-chloro-5-nitro-2-oxo-1H-indol-3-ylidene)methyl]benzoate (CID 43068023) is methyl 4-[(E)-(6-chloro-5-nitro-2-oxo-1H-indol-3-ylidene)methyl]benzoate.
What is the SMILES notation for methyl 4-[(E)-(6-chloro-5-nitro-2-oxo-1H-indol-3-ylidene)methyl]benzoate?
The canonical SMILES for methyl 4-[(E)-(6-chloro-5-nitro-2-oxo-1H-indol-3-ylidene)methyl]benzoate is COC(=O)c1ccc(/C=C2/C(=O)Nc3cc(Cl)c([N+](=O)[O-])cc32)cc1.
What is the InChIKey of methyl 4-[(E)-(6-chloro-5-nitro-2-oxo-1H-indol-3-ylidene)methyl]benzoate?
The InChIKey is VPSBCNFDKGJTHT-WUXMJOGZSA-N. The full InChI is InChI=1S/C17H11ClN2O5/c1-25-17(22)10-4-2-9(3-5-10)6-12-11-7-15(20(23)24)13(18)8-14(11)19-16(12)21/h2-8H,1H3,(H,19,21)/b12-6+.
What are the key properties of methyl 4-[(E)-(6-chloro-5-nitro-2-oxo-1H-indol-3-ylidene)methyl]benzoate?
methyl 4-[(E)-(6-chloro-5-nitro-2-oxo-1H-indol-3-ylidene)methyl]benzoate has a molecular weight of 358.74 g/mol, XLogP of 3.53, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(E)-(6-chloro-5-nitro-2-oxo-1H-indol-3-ylidene)methyl]benzoate is sourced from PubChem (CID 43068023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).