(3Z)-3-[(4-methoxyphenyl)-(2-nitrophenyl)methylidene]-1-methyl-5-nitroindol-2-one

C23H17N3O6 — CID 102298726

IUPAC(3Z)-3-[(4-methoxyphenyl)-(2-nitrophenyl)methylidene]-1-methyl-5-nitroindol-2-one
SMILESCOc1ccc(/C(=C2/C(=O)N(C)c3ccc([N+](=O)[O-])cc32)c2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C23H17N3O6/c1-24-19-12-9-15(25(28)29)13-18(19)22(23(24)27)21(14-7-10-16(32-2)11-8-14)17-5-3-4-6-20(17)26(30)31/h3-13H,1-2H3/b22-21-
InChIKeyGMLHWEDWDWTRKV-DQRAZIAOSA-N
MW431.40 g/mol
LogP4.45
Rot. Bonds5

About (3Z)-3-[(4-methoxyphenyl)-(2-nitrophenyl)methylidene]-1-methyl-5-nitroindol-2-one

(3Z)-3-[(4-methoxyphenyl)-(2-nitrophenyl)methylidene]-1-methyl-5-nitroindol-2-one (PubChem CID 102298726) has the molecular formula C23H17N3O6 and a molecular weight of 431.40 g/mol. Its IUPAC name is (3Z)-3-[(4-methoxyphenyl)-(2-nitrophenyl)methylidene]-1-methyl-5-nitroindol-2-one.

Molecular Properties

Compound Name(3Z)-3-[(4-methoxyphenyl)-(2-nitrophenyl)methylidene]-1-methyl-5-nitroindol-2-one
PubChem CID102298726
Molecular FormulaC23H17N3O6
Molecular Weight431.40 g/mol
Exact Mass431.11
IUPAC Name(3Z)-3-[(4-methoxyphenyl)-(2-nitrophenyl)methylidene]-1-methyl-5-nitroindol-2-one
SMILESCOc1ccc(/C(=C2/C(=O)N(C)c3ccc([N+](=O)[O-])cc32)c2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C23H17N3O6/c1-24-19-12-9-15(25(28)29)13-18(19)22(23(24)27)21(14-7-10-16(32-2)11-8-14)17-5-3-4-6-20(17)26(30)31/h3-13H,1-2H3/b22-21-
InChIKeyGMLHWEDWDWTRKV-DQRAZIAOSA-N
XLogP4.45
TPSA115.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.40
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', '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'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

(3E)-5-methoxy-3-[(4-methoxyphenyl)-(2-nitrophenyl)methylidene]-1-methylindol-2-one
CID 16663995
(3Z)-1-methyl-3-[(4-nitrophenyl)-phenylmethylidene]indol-2-one
CID 102500179
2-(4-methoxy-2-nitrophenyl)isoindole-1,3-dione
CID 619974
(4-methoxyphenyl)-(5-nitro-2-piperidin-1-ylphenyl)methanone
CID 2915911
[4-(4-methoxy-2-nitrophenyl)piperazin-1-yl]-(2-nitrophenyl)methanone
CID 3943930
1-[1-(4-methoxyphenyl)ethenyl]-4-nitrobenzene
CID 14961617
2-(4-methoxy-2-nitrophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 7070856
(1S,2R,6R,7S)-10-[bis(4-methoxyphenyl)methylidene]-4-(4-methoxy-2-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124558588
4-[(1,3-dioxoisoindol-2-yl)amino]-N-(4-methoxyphenyl)-3-nitrobenzamide
CID 2902448
5-nitro-2-[2-(5-nitro-1,3-dioxoisoindol-2-yl)phenyl]isoindole-1,3-dione
CID 19370940
(4-methoxyphenyl)-[2-(2-nitrophenyl)-1-benzothiophen-3-yl]methanone
CID 46228262
N-[2-[[(4-methoxybenzoyl)amino]carbamoyl]phenyl]-4-nitrobenzamide
CID 126001886

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[(4-methoxyphenyl)-(2-nitrophenyl)methylidene]-1-methyl-5-nitroindol-2-one?
The IUPAC name of (3Z)-3-[(4-methoxyphenyl)-(2-nitrophenyl)methylidene]-1-methyl-5-nitroindol-2-one (CID 102298726) is (3Z)-3-[(4-methoxyphenyl)-(2-nitrophenyl)methylidene]-1-methyl-5-nitroindol-2-one.
What is the SMILES notation for (3Z)-3-[(4-methoxyphenyl)-(2-nitrophenyl)methylidene]-1-methyl-5-nitroindol-2-one?
The canonical SMILES for (3Z)-3-[(4-methoxyphenyl)-(2-nitrophenyl)methylidene]-1-methyl-5-nitroindol-2-one is COc1ccc(/C(=C2/C(=O)N(C)c3ccc([N+](=O)[O-])cc32)c2ccccc2[N+](=O)[O-])cc1.
What is the InChIKey of (3Z)-3-[(4-methoxyphenyl)-(2-nitrophenyl)methylidene]-1-methyl-5-nitroindol-2-one?
The InChIKey is GMLHWEDWDWTRKV-DQRAZIAOSA-N. The full InChI is InChI=1S/C23H17N3O6/c1-24-19-12-9-15(25(28)29)13-18(19)22(23(24)27)21(14-7-10-16(32-2)11-8-14)17-5-3-4-6-20(17)26(30)31/h3-13H,1-2H3/b22-21-.
What are the key properties of (3Z)-3-[(4-methoxyphenyl)-(2-nitrophenyl)methylidene]-1-methyl-5-nitroindol-2-one?
(3Z)-3-[(4-methoxyphenyl)-(2-nitrophenyl)methylidene]-1-methyl-5-nitroindol-2-one has a molecular weight of 431.40 g/mol, XLogP of 4.45, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[(4-methoxyphenyl)-(2-nitrophenyl)methylidene]-1-methyl-5-nitroindol-2-one is sourced from PubChem (CID 102298726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).