5-nitro-3-[C-phenyl-N-[4-(2-propyl-1H-imidazol-5-yl)phenyl]carbonimidoyl]-1,3-dihydroindol-2-one

C27H23N5O3 — CID 57242911

IUPAC5-nitro-3-[C-phenyl-N-[4-(2-propyl-1H-imidazol-5-yl)phenyl]carbonimidoyl]-1,3-dihydroindol-2-one
SMILESCCCc1ncc(-c2ccc(/N=C(\c3ccccc3)C3C(=O)Nc4ccc([N+](=O)[O-])cc43)cc2)[nH]1
InChIInChI=1S/C27H23N5O3/c1-2-6-24-28-16-23(30-24)17-9-11-19(12-10-17)29-26(18-7-4-3-5-8-18)25-21-15-20(32(34)35)13-14-22(21)31-27(25)33/h3-5,7-16,25H,2,6H2,1H3,(H,28,30)(H,31,33)/b29-26+
InChIKeyKYWPIIGHXHPLBR-PBBVDAKRSA-N
MW465.51 g/mol
LogP5.79
Rot. Bonds7

About 5-nitro-3-[C-phenyl-N-[4-(2-propyl-1H-imidazol-5-yl)phenyl]carbonimidoyl]-1,3-dihydroindol-2-one

5-nitro-3-[C-phenyl-N-[4-(2-propyl-1H-imidazol-5-yl)phenyl]carbonimidoyl]-1,3-dihydroindol-2-one (PubChem CID 57242911) has the molecular formula C27H23N5O3 and a molecular weight of 465.51 g/mol. Its IUPAC name is 5-nitro-3-[C-phenyl-N-[4-(2-propyl-1H-imidazol-5-yl)phenyl]carbonimidoyl]-1,3-dihydroindol-2-one.

Molecular Properties

Compound Name5-nitro-3-[C-phenyl-N-[4-(2-propyl-1H-imidazol-5-yl)phenyl]carbonimidoyl]-1,3-dihydroindol-2-one
PubChem CID57242911
Molecular FormulaC27H23N5O3
Molecular Weight465.51 g/mol
Exact Mass465.18
IUPAC Name5-nitro-3-[C-phenyl-N-[4-(2-propyl-1H-imidazol-5-yl)phenyl]carbonimidoyl]-1,3-dihydroindol-2-one
SMILESCCCc1ncc(-c2ccc(/N=C(\c3ccccc3)C3C(=O)Nc4ccc([N+](=O)[O-])cc43)cc2)[nH]1
InChIInChI=1S/C27H23N5O3/c1-2-6-24-28-16-23(30-24)17-9-11-19(12-10-17)29-26(18-7-4-3-5-8-18)25-21-15-20(32(34)35)13-14-22(21)31-27(25)33/h3-5,7-16,25H,2,6H2,1H3,(H,28,30)(H,31,33)/b29-26+
InChIKeyKYWPIIGHXHPLBR-PBBVDAKRSA-N
XLogP5.79
TPSA113.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.51
LogP ≤ 55.79
H-Bond Donors ≤ 52
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

3-[N-[4-(2-ethyl-1H-imidazol-5-yl)phenyl]-C-[4-[2-(2-oxopyrrolidin-1-yl)ethyl]phenyl]carbonimidoyl]-5-nitro-1,3-dihydroindol-2-one
CID 57160182
3-[N-[4-(2-methyl-1H-imidazol-5-yl)phenyl]-C-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-5-nitro-1,3-dihydroindol-2-one
CID 57088229
3-[N-(4-bromophenyl)-C-phenylcarbonimidoyl]-5-nitro-1,3-dihydroindol-2-one
CID 57035067
3-[N-[4-[[benzyl(methyl)amino]methyl]phenyl]-C-phenylcarbonimidoyl]-5-nitro-1,3-dihydroindol-2-one
CID 91083091
3-[N-[4-(2-amino-1,3-thiazol-4-yl)phenyl]-C-phenylcarbonimidoyl]-5-nitro-1,3-dihydroindol-2-one
CID 57125182
5-nitro-3-[C-phenyl-N-[4-(pyrrol-1-ylmethyl)phenyl]carbonimidoyl]-1,3-dihydroindol-2-one
CID 57134613
3-[N-[4-[2-(dimethylamino)ethylamino]phenyl]-C-phenylcarbonimidoyl]-5-nitro-1,3-dihydroindol-2-one
CID 91606790
N-methyl-N-[4-[[(5-nitro-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]phenyl]methanesulfonamide
CID 90763758
2-amino-N-methyl-N-[4-[[(5-nitro-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]phenyl]acetamide
CID 57215006
3-[N-[4-[[bis(2-hydroxyethyl)amino]methyl]phenyl]-C-phenylcarbonimidoyl]-5-nitro-1,3-dihydroindol-2-one
CID 91214185
5-nitro-3-[N-[4-[(5-oxo-1H-pyrazol-2-yl)methyl]phenyl]-C-phenylcarbonimidoyl]-1,3-dihydroindol-2-one
CID 57102702
N-[2-(dimethylamino)ethyl]-N-[4-[[(5-nitro-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]phenyl]acetamide
CID 90969951

Frequently Asked Questions

What is the IUPAC name of 5-nitro-3-[C-phenyl-N-[4-(2-propyl-1H-imidazol-5-yl)phenyl]carbonimidoyl]-1,3-dihydroindol-2-one?
The IUPAC name of 5-nitro-3-[C-phenyl-N-[4-(2-propyl-1H-imidazol-5-yl)phenyl]carbonimidoyl]-1,3-dihydroindol-2-one (CID 57242911) is 5-nitro-3-[C-phenyl-N-[4-(2-propyl-1H-imidazol-5-yl)phenyl]carbonimidoyl]-1,3-dihydroindol-2-one.
What is the SMILES notation for 5-nitro-3-[C-phenyl-N-[4-(2-propyl-1H-imidazol-5-yl)phenyl]carbonimidoyl]-1,3-dihydroindol-2-one?
The canonical SMILES for 5-nitro-3-[C-phenyl-N-[4-(2-propyl-1H-imidazol-5-yl)phenyl]carbonimidoyl]-1,3-dihydroindol-2-one is CCCc1ncc(-c2ccc(/N=C(\c3ccccc3)C3C(=O)Nc4ccc([N+](=O)[O-])cc43)cc2)[nH]1.
What is the InChIKey of 5-nitro-3-[C-phenyl-N-[4-(2-propyl-1H-imidazol-5-yl)phenyl]carbonimidoyl]-1,3-dihydroindol-2-one?
The InChIKey is KYWPIIGHXHPLBR-PBBVDAKRSA-N. The full InChI is InChI=1S/C27H23N5O3/c1-2-6-24-28-16-23(30-24)17-9-11-19(12-10-17)29-26(18-7-4-3-5-8-18)25-21-15-20(32(34)35)13-14-22(21)31-27(25)33/h3-5,7-16,25H,2,6H2,1H3,(H,28,30)(H,31,33)/b29-26+.
What are the key properties of 5-nitro-3-[C-phenyl-N-[4-(2-propyl-1H-imidazol-5-yl)phenyl]carbonimidoyl]-1,3-dihydroindol-2-one?
5-nitro-3-[C-phenyl-N-[4-(2-propyl-1H-imidazol-5-yl)phenyl]carbonimidoyl]-1,3-dihydroindol-2-one has a molecular weight of 465.51 g/mol, XLogP of 5.79, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-3-[C-phenyl-N-[4-(2-propyl-1H-imidazol-5-yl)phenyl]carbonimidoyl]-1,3-dihydroindol-2-one is sourced from PubChem (CID 57242911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).