4-nitro-N-[[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]amino]benzamide

C20H20N4O3 — CID 15945089

IUPAC4-nitro-N-[[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]amino]benzamide
SMILESCN1/C(=C/C=NNC(=O)c2ccc([N+](=O)[O-])cc2)C(C)(C)c2ccccc21
InChIInChI=1S/C20H20N4O3/c1-20(2)16-6-4-5-7-17(16)23(3)18(20)12-13-21-22-19(25)14-8-10-15(11-9-14)24(26)27/h4-13H,1-3H3,(H,22,25)/b18-12+,21-13?
InChIKeyLZCHAVSEFVJHKB-DCADJGDDSA-N
MW364.41 g/mol
LogP3.62
Rot. Bonds4

About 4-nitro-N-[[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]amino]benzamide

4-nitro-N-[[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]amino]benzamide (PubChem CID 15945089) has the molecular formula C20H20N4O3 and a molecular weight of 364.41 g/mol. Its IUPAC name is 4-nitro-N-[[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]amino]benzamide.

Molecular Properties

Compound Name4-nitro-N-[[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]amino]benzamide
PubChem CID15945089
Molecular FormulaC20H20N4O3
Molecular Weight364.41 g/mol
Exact Mass364.15
IUPAC Name4-nitro-N-[[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]amino]benzamide
SMILESCN1/C(=C/C=NNC(=O)c2ccc([N+](=O)[O-])cc2)C(C)(C)c2ccccc21
InChIInChI=1S/C20H20N4O3/c1-20(2)16-6-4-5-7-17(16)23(3)18(20)12-13-21-22-19(25)14-8-10-15(11-9-14)24(26)27/h4-13H,1-3H3,(H,22,25)/b18-12+,21-13?
InChIKeyLZCHAVSEFVJHKB-DCADJGDDSA-N
XLogP3.62
TPSA87.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.41
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_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

4-hydroxy-N-[[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]amino]benzamide
CID 2392923
3,4-dimethoxy-N-[(E)-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]amino]benzamide
CID 6900645
N'-[[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]amino]oxamide
CID 129431621
3-hydroxy-N-[2-(1,3,3-trimethylindol-2-ylidene)ethylideneamino]naphthalene-2-carboxamide
CID 4553526
2,5-dimethyl-N-[2-(1,3,3-trimethylindol-2-ylidene)ethylideneamino]furan-3-carboxamide
CID 3956805
N-(4-methylphenyl)-N'-[(Z)-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]amino]oxamide
CID 9155558
1-(cyclopropylmethyl)-3-[2-(1,3,3-trimethylindol-2-ylidene)ethylideneamino]urea
CID 110876822
2-(4-bromoanilino)-N-[(E)-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]amino]acetamide
CID 6900084
2,6-dinitro-4-(trifluoromethyl)-N-[2-(1,3,3-trimethylindol-2-ylidene)ethylideneamino]aniline
CID 4073260
1,3-diphenyl-N-[(E)-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]amino]pyrazole-4-carboxamide
CID 6906141
2-chloro-5-[(2E)-2-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]hydrazinyl]benzoate
CID 6901436
3-nitro-4-[(2Z)-2-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]hydrazinyl]benzenesulfonamide
CID 6303807

Frequently Asked Questions

What is the IUPAC name of 4-nitro-N-[[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]amino]benzamide?
The IUPAC name of 4-nitro-N-[[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]amino]benzamide (CID 15945089) is 4-nitro-N-[[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]amino]benzamide.
What is the SMILES notation for 4-nitro-N-[[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]amino]benzamide?
The canonical SMILES for 4-nitro-N-[[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]amino]benzamide is CN1/C(=C/C=NNC(=O)c2ccc([N+](=O)[O-])cc2)C(C)(C)c2ccccc21.
What is the InChIKey of 4-nitro-N-[[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]amino]benzamide?
The InChIKey is LZCHAVSEFVJHKB-DCADJGDDSA-N. The full InChI is InChI=1S/C20H20N4O3/c1-20(2)16-6-4-5-7-17(16)23(3)18(20)12-13-21-22-19(25)14-8-10-15(11-9-14)24(26)27/h4-13H,1-3H3,(H,22,25)/b18-12+,21-13?.
What are the key properties of 4-nitro-N-[[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]amino]benzamide?
4-nitro-N-[[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]amino]benzamide has a molecular weight of 364.41 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-N-[[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]amino]benzamide is sourced from PubChem (CID 15945089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).