(3Z)-3-[(E)-[(3-nitrophenyl)-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)methylidene]hydrazinylidene]-1H-indol-2-one

C22H21N7O3 — CID 135820583

IUPAC(3Z)-3-[(E)-[(3-nitrophenyl)-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)methylidene]hydrazinylidene]-1H-indol-2-one
SMILESO=C1Nc2ccccc2/C1=N/N=C(\c1cccc([N+](=O)[O-])c1)C12CN3CN(CN(C3)C1)C2
InChIInChI=1S/C22H21N7O3/c30-21-19(17-6-1-2-7-18(17)23-21)24-25-20(15-4-3-5-16(8-15)29(31)32)22-9-26-12-27(10-22)14-28(11-22)13-26/h1-8H,9-14H2,(H,23,24,30)/b25-20+
InChIKeyMVWANMSCHUJAAD-LKUDQCMESA-N
MW431.46 g/mol
LogP1.55
Rot. Bonds4

About (3Z)-3-[(E)-[(3-nitrophenyl)-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)methylidene]hydrazinylidene]-1H-indol-2-one

(3Z)-3-[(E)-[(3-nitrophenyl)-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)methylidene]hydrazinylidene]-1H-indol-2-one (PubChem CID 135820583) has the molecular formula C22H21N7O3 and a molecular weight of 431.46 g/mol. Its IUPAC name is (3Z)-3-[(E)-[(3-nitrophenyl)-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)methylidene]hydrazinylidene]-1H-indol-2-one.

Molecular Properties

Compound Name(3Z)-3-[(E)-[(3-nitrophenyl)-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)methylidene]hydrazinylidene]-1H-indol-2-one
PubChem CID135820583
Molecular FormulaC22H21N7O3
Molecular Weight431.46 g/mol
Exact Mass431.17
IUPAC Name(3Z)-3-[(E)-[(3-nitrophenyl)-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)methylidene]hydrazinylidene]-1H-indol-2-one
SMILESO=C1Nc2ccccc2/C1=N/N=C(\c1cccc([N+](=O)[O-])c1)C12CN3CN(CN(C3)C1)C2
InChIInChI=1S/C22H21N7O3/c30-21-19(17-6-1-2-7-18(17)23-21)24-25-20(15-4-3-5-16(8-15)29(31)32)22-9-26-12-27(10-22)14-28(11-22)13-26/h1-8H,9-14H2,(H,23,24,30)/b25-20+
InChIKeyMVWANMSCHUJAAD-LKUDQCMESA-N
XLogP1.55
TPSA106.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.46
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_isatin(189)', 'substructure': 'N/A'}, {'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

[(3-nitrophenyl)-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)methylidene]hydrazine
CID 835463
[(2-oxo-1H-indol-3-ylidene)amino] 3-nitrobenzoate
CID 136691655
(E)-N-[(E)-(2-bromophenyl)methylideneamino]-1-(3-nitrophenyl)-1-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)methanimine
CID 6877523
3-[2-(3-nitrophenyl)-2-oxoethylidene]-1H-indol-2-one
CID 948057
(E)-N-[(E)-(5-methylfuran-2-yl)methylideneamino]-1-(3-nitrophenyl)-1-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)methanimine
CID 6877513
3-(benzhydrylidenehydrazinylidene)-1H-indol-2-one
CID 135521199
3-(2-hydroxy-5-nitrophenyl)imino-1H-indol-2-one
CID 135416717
(3Z)-3-[(Z)-(4-nitrophenyl)methylidenehydrazinylidene]-1H-indol-2-one
CID 135603924
(3Z)-3-[(2-oxo-1,2-diphenylethylidene)hydrazinylidene]-1H-indol-2-one
CID 135766320
3-(2-methyl-4-nitrophenyl)imino-1H-indol-2-one
CID 135519848
(3Z)-3-[(E)-[(3E)-2-morpholin-4-yl-3-[(3-nitrophenyl)methylidene]cyclopenten-1-yl]methylidenehydrazinylidene]-1H-indol-2-one
CID 135576641
3-nitro-5,12-dihydrobenzo[c][1,6]benzodiazocine-6,11-dione
CID 3128964

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[(E)-[(3-nitrophenyl)-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)methylidene]hydrazinylidene]-1H-indol-2-one?
The IUPAC name of (3Z)-3-[(E)-[(3-nitrophenyl)-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)methylidene]hydrazinylidene]-1H-indol-2-one (CID 135820583) is (3Z)-3-[(E)-[(3-nitrophenyl)-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)methylidene]hydrazinylidene]-1H-indol-2-one.
What is the SMILES notation for (3Z)-3-[(E)-[(3-nitrophenyl)-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)methylidene]hydrazinylidene]-1H-indol-2-one?
The canonical SMILES for (3Z)-3-[(E)-[(3-nitrophenyl)-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)methylidene]hydrazinylidene]-1H-indol-2-one is O=C1Nc2ccccc2/C1=N/N=C(\c1cccc([N+](=O)[O-])c1)C12CN3CN(CN(C3)C1)C2.
What is the InChIKey of (3Z)-3-[(E)-[(3-nitrophenyl)-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)methylidene]hydrazinylidene]-1H-indol-2-one?
The InChIKey is MVWANMSCHUJAAD-LKUDQCMESA-N. The full InChI is InChI=1S/C22H21N7O3/c30-21-19(17-6-1-2-7-18(17)23-21)24-25-20(15-4-3-5-16(8-15)29(31)32)22-9-26-12-27(10-22)14-28(11-22)13-26/h1-8H,9-14H2,(H,23,24,30)/b25-20+.
What are the key properties of (3Z)-3-[(E)-[(3-nitrophenyl)-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)methylidene]hydrazinylidene]-1H-indol-2-one?
(3Z)-3-[(E)-[(3-nitrophenyl)-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)methylidene]hydrazinylidene]-1H-indol-2-one has a molecular weight of 431.46 g/mol, XLogP of 1.55, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[(E)-[(3-nitrophenyl)-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)methylidene]hydrazinylidene]-1H-indol-2-one is sourced from PubChem (CID 135820583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).