(3Z)-3-[(2-hydroxy-5-methoxy-3-nitrophenyl)methylidene]-5,6-dimethoxy-1H-indol-2-one

C18H16N2O7 — CID 6889590

IUPAC(3Z)-3-[(2-hydroxy-5-methoxy-3-nitrophenyl)methylidene]-5,6-dimethoxy-1H-indol-2-one
SMILESCOc1cc(/C=C2\C(=O)Nc3cc(OC)c(OC)cc32)c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C18H16N2O7/c1-25-10-4-9(17(21)14(6-10)20(23)24)5-12-11-7-15(26-2)16(27-3)8-13(11)19-18(12)22/h4-8,21H,1-3H3,(H,19,22)/b12-5-
InChIKeyBZYDKSARHDTWEE-XGICHPGQSA-N
MW372.33 g/mol
LogP2.82
Rot. Bonds5

About (3Z)-3-[(2-hydroxy-5-methoxy-3-nitrophenyl)methylidene]-5,6-dimethoxy-1H-indol-2-one

(3Z)-3-[(2-hydroxy-5-methoxy-3-nitrophenyl)methylidene]-5,6-dimethoxy-1H-indol-2-one (PubChem CID 6889590) has the molecular formula C18H16N2O7 and a molecular weight of 372.33 g/mol. Its IUPAC name is (3Z)-3-[(2-hydroxy-5-methoxy-3-nitrophenyl)methylidene]-5,6-dimethoxy-1H-indol-2-one.

Molecular Properties

Compound Name(3Z)-3-[(2-hydroxy-5-methoxy-3-nitrophenyl)methylidene]-5,6-dimethoxy-1H-indol-2-one
PubChem CID6889590
Molecular FormulaC18H16N2O7
Molecular Weight372.33 g/mol
Exact Mass372.10
IUPAC Name(3Z)-3-[(2-hydroxy-5-methoxy-3-nitrophenyl)methylidene]-5,6-dimethoxy-1H-indol-2-one
SMILESCOc1cc(/C=C2\C(=O)Nc3cc(OC)c(OC)cc32)c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C18H16N2O7/c1-25-10-4-9(17(21)14(6-10)20(23)24)5-12-11-7-15(26-2)16(27-3)8-13(11)19-18(12)22/h4-8,21H,1-3H3,(H,19,22)/b12-5-
InChIKeyBZYDKSARHDTWEE-XGICHPGQSA-N
XLogP2.82
TPSA120.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.33
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

3-[(2-hydroxy-5-nitrophenyl)methylidene]-5,6-dimethoxy-1H-indol-2-one
CID 3777776
3-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-5,6-dimethoxy-1H-indol-2-one
CID 3379285
5-[(2-hydroxy-5-methoxy-3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2844824
3-[(2-hydroxy-5-methylphenyl)methylidene]-5,6-dimethoxy-1H-indol-2-one
CID 3794321
(3Z)-3-[(3-ethoxy-2-hydroxyphenyl)methylidene]-5,6-dimethoxy-1H-indol-2-one
CID 51063603
(3E)-3-[(2-hydroxy-6-nitronaphthalen-1-yl)methylidene]-5,6-dimethoxy-1H-indol-2-one
CID 6889422
(3E)-3-[(5-chloro-2-hydroxy-3-nitrophenyl)methylidene]-1H-indol-2-one
CID 6363126
(4Z)-4-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]isoquinoline-1,3-dione
CID 47013723
5,7-dibromo-3-[(3-bromo-2-hydroxy-5-methoxyphenyl)methylidene]-1H-indol-2-one
CID 57154129
3-[(4-ethoxyphenyl)methylidene]-5,6-dimethoxy-1H-indol-2-one
CID 936230
4-methoxy-2-nitro-6-(1,2,4-triazol-4-yliminomethyl)phenol
CID 793810
(3E)-6-chloro-3-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-5-nitro-1H-indol-2-one
CID 43068017

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[(2-hydroxy-5-methoxy-3-nitrophenyl)methylidene]-5,6-dimethoxy-1H-indol-2-one?
The IUPAC name of (3Z)-3-[(2-hydroxy-5-methoxy-3-nitrophenyl)methylidene]-5,6-dimethoxy-1H-indol-2-one (CID 6889590) is (3Z)-3-[(2-hydroxy-5-methoxy-3-nitrophenyl)methylidene]-5,6-dimethoxy-1H-indol-2-one.
What is the SMILES notation for (3Z)-3-[(2-hydroxy-5-methoxy-3-nitrophenyl)methylidene]-5,6-dimethoxy-1H-indol-2-one?
The canonical SMILES for (3Z)-3-[(2-hydroxy-5-methoxy-3-nitrophenyl)methylidene]-5,6-dimethoxy-1H-indol-2-one is COc1cc(/C=C2\C(=O)Nc3cc(OC)c(OC)cc32)c(O)c([N+](=O)[O-])c1.
What is the InChIKey of (3Z)-3-[(2-hydroxy-5-methoxy-3-nitrophenyl)methylidene]-5,6-dimethoxy-1H-indol-2-one?
The InChIKey is BZYDKSARHDTWEE-XGICHPGQSA-N. The full InChI is InChI=1S/C18H16N2O7/c1-25-10-4-9(17(21)14(6-10)20(23)24)5-12-11-7-15(26-2)16(27-3)8-13(11)19-18(12)22/h4-8,21H,1-3H3,(H,19,22)/b12-5-.
What are the key properties of (3Z)-3-[(2-hydroxy-5-methoxy-3-nitrophenyl)methylidene]-5,6-dimethoxy-1H-indol-2-one?
(3Z)-3-[(2-hydroxy-5-methoxy-3-nitrophenyl)methylidene]-5,6-dimethoxy-1H-indol-2-one has a molecular weight of 372.33 g/mol, XLogP of 2.82, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[(2-hydroxy-5-methoxy-3-nitrophenyl)methylidene]-5,6-dimethoxy-1H-indol-2-one is sourced from PubChem (CID 6889590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).