(3E)-5-methoxy-3-[(4-methoxyphenyl)-(2-nitrophenyl)methylidene]-1-methylindol-2-one

C24H20N2O5 — CID 16663995

IUPAC(3E)-5-methoxy-3-[(4-methoxyphenyl)-(2-nitrophenyl)methylidene]-1-methylindol-2-one
SMILESCOc1ccc(/C(=C2\C(=O)N(C)c3ccc(OC)cc32)c2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C24H20N2O5/c1-25-20-13-12-17(31-3)14-19(20)23(24(25)27)22(15-8-10-16(30-2)11-9-15)18-6-4-5-7-21(18)26(28)29/h4-14H,1-3H3/b23-22+
InChIKeyZTDPHMKWQLYLMJ-GHVJWSGMSA-N
MW416.43 g/mol
LogP4.55
Rot. Bonds5

About (3E)-5-methoxy-3-[(4-methoxyphenyl)-(2-nitrophenyl)methylidene]-1-methylindol-2-one

(3E)-5-methoxy-3-[(4-methoxyphenyl)-(2-nitrophenyl)methylidene]-1-methylindol-2-one (PubChem CID 16663995) has the molecular formula C24H20N2O5 and a molecular weight of 416.43 g/mol. Its IUPAC name is (3E)-5-methoxy-3-[(4-methoxyphenyl)-(2-nitrophenyl)methylidene]-1-methylindol-2-one.

Molecular Properties

Compound Name(3E)-5-methoxy-3-[(4-methoxyphenyl)-(2-nitrophenyl)methylidene]-1-methylindol-2-one
PubChem CID16663995
Molecular FormulaC24H20N2O5
Molecular Weight416.43 g/mol
Exact Mass416.14
IUPAC Name(3E)-5-methoxy-3-[(4-methoxyphenyl)-(2-nitrophenyl)methylidene]-1-methylindol-2-one
SMILESCOc1ccc(/C(=C2\C(=O)N(C)c3ccc(OC)cc32)c2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C24H20N2O5/c1-25-20-13-12-17(31-3)14-19(20)23(24(25)27)22(15-8-10-16(30-2)11-9-15)18-6-4-5-7-21(18)26(28)29/h4-14H,1-3H3/b23-22+
InChIKeyZTDPHMKWQLYLMJ-GHVJWSGMSA-N
XLogP4.55
TPSA81.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.43
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

(3Z)-3-[(4-methoxyphenyl)-(2-nitrophenyl)methylidene]-1-methyl-5-nitroindol-2-one
CID 102298726
2-(4-methoxy-2-nitrophenyl)isoindole-1,3-dione
CID 619974
(3Z)-1-methyl-3-[(4-nitrophenyl)-phenylmethylidene]indol-2-one
CID 102500179
[4-(4-methoxy-2-nitrophenyl)piperazin-1-yl]-(2-nitrophenyl)methanone
CID 3943930
2-(4-methoxy-2-nitrophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 7070856
4-methoxy-2-(5-methoxy-2-nitrophenyl)-1-nitrobenzene
CID 12582438
(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
(1R,2S,6R,7R)-10-benzhydrylidene-4-(4-methoxy-2-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98198996
(1R,2R,6R,7R)-10-benzhydrylidene-4-(4-methoxy-2-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98198997
N-[6-methoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-nitrobenzamide
CID 5157855
17-(4-methoxy-2-nitrophenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 3136626
(15R,19R)-17-(4-methoxy-2-nitrophenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 40653466

Frequently Asked Questions

What is the IUPAC name of (3E)-5-methoxy-3-[(4-methoxyphenyl)-(2-nitrophenyl)methylidene]-1-methylindol-2-one?
The IUPAC name of (3E)-5-methoxy-3-[(4-methoxyphenyl)-(2-nitrophenyl)methylidene]-1-methylindol-2-one (CID 16663995) is (3E)-5-methoxy-3-[(4-methoxyphenyl)-(2-nitrophenyl)methylidene]-1-methylindol-2-one.
What is the SMILES notation for (3E)-5-methoxy-3-[(4-methoxyphenyl)-(2-nitrophenyl)methylidene]-1-methylindol-2-one?
The canonical SMILES for (3E)-5-methoxy-3-[(4-methoxyphenyl)-(2-nitrophenyl)methylidene]-1-methylindol-2-one is COc1ccc(/C(=C2\C(=O)N(C)c3ccc(OC)cc32)c2ccccc2[N+](=O)[O-])cc1.
What is the InChIKey of (3E)-5-methoxy-3-[(4-methoxyphenyl)-(2-nitrophenyl)methylidene]-1-methylindol-2-one?
The InChIKey is ZTDPHMKWQLYLMJ-GHVJWSGMSA-N. The full InChI is InChI=1S/C24H20N2O5/c1-25-20-13-12-17(31-3)14-19(20)23(24(25)27)22(15-8-10-16(30-2)11-9-15)18-6-4-5-7-21(18)26(28)29/h4-14H,1-3H3/b23-22+.
What are the key properties of (3E)-5-methoxy-3-[(4-methoxyphenyl)-(2-nitrophenyl)methylidene]-1-methylindol-2-one?
(3E)-5-methoxy-3-[(4-methoxyphenyl)-(2-nitrophenyl)methylidene]-1-methylindol-2-one has a molecular weight of 416.43 g/mol, XLogP of 4.55, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-5-methoxy-3-[(4-methoxyphenyl)-(2-nitrophenyl)methylidene]-1-methylindol-2-one is sourced from PubChem (CID 16663995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).