3-[3-nitro-4-[(2-oxo-1H-indol-3-ylidene)amino]phenyl]imino-1H-indol-2-one

C22H13N5O4 — CID 135481942

IUPAC3-[3-nitro-4-[(2-oxo-1H-indol-3-ylidene)amino]phenyl]imino-1H-indol-2-one
SMILESO=C1Nc2ccccc2/C1=N/c1ccc(/N=C2\C(=O)Nc3ccccc32)c([N+](=O)[O-])c1
InChIInChI=1S/C22H13N5O4/c28-21-19(13-5-1-3-7-15(13)25-21)23-12-9-10-17(18(11-12)27(30)31)24-20-14-6-2-4-8-16(14)26-22(20)29/h1-11H,(H,23,25,28)(H,24,26,29)
InChIKeyVQUGZLPGBWQJRM-UHFFFAOYSA-N
MW411.38 g/mol
LogP3.74
Rot. Bonds3

About 3-[3-nitro-4-[(2-oxo-1H-indol-3-ylidene)amino]phenyl]imino-1H-indol-2-one

3-[3-nitro-4-[(2-oxo-1H-indol-3-ylidene)amino]phenyl]imino-1H-indol-2-one (PubChem CID 135481942) has the molecular formula C22H13N5O4 and a molecular weight of 411.38 g/mol. Its IUPAC name is 3-[3-nitro-4-[(2-oxo-1H-indol-3-ylidene)amino]phenyl]imino-1H-indol-2-one.

Molecular Properties

Compound Name3-[3-nitro-4-[(2-oxo-1H-indol-3-ylidene)amino]phenyl]imino-1H-indol-2-one
PubChem CID135481942
Molecular FormulaC22H13N5O4
Molecular Weight411.38 g/mol
Exact Mass411.10
IUPAC Name3-[3-nitro-4-[(2-oxo-1H-indol-3-ylidene)amino]phenyl]imino-1H-indol-2-one
SMILESO=C1Nc2ccccc2/C1=N/c1ccc(/N=C2\C(=O)Nc3ccccc32)c([N+](=O)[O-])c1
InChIInChI=1S/C22H13N5O4/c28-21-19(13-5-1-3-7-15(13)25-21)23-12-9-10-17(18(11-12)27(30)31)24-20-14-6-2-4-8-16(14)26-22(20)29/h1-11H,(H,23,25,28)(H,24,26,29)
InChIKeyVQUGZLPGBWQJRM-UHFFFAOYSA-N
XLogP3.74
TPSA126.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.38
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 3-[3-nitro-4-[(2-oxo-1H-indol-3-ylidene)amino]phenyl]imino-1H-indol-2-one?
The IUPAC name of 3-[3-nitro-4-[(2-oxo-1H-indol-3-ylidene)amino]phenyl]imino-1H-indol-2-one (CID 135481942) is 3-[3-nitro-4-[(2-oxo-1H-indol-3-ylidene)amino]phenyl]imino-1H-indol-2-one.
What is the SMILES notation for 3-[3-nitro-4-[(2-oxo-1H-indol-3-ylidene)amino]phenyl]imino-1H-indol-2-one?
The canonical SMILES for 3-[3-nitro-4-[(2-oxo-1H-indol-3-ylidene)amino]phenyl]imino-1H-indol-2-one is O=C1Nc2ccccc2/C1=N/c1ccc(/N=C2\C(=O)Nc3ccccc32)c([N+](=O)[O-])c1.
What is the InChIKey of 3-[3-nitro-4-[(2-oxo-1H-indol-3-ylidene)amino]phenyl]imino-1H-indol-2-one?
The InChIKey is VQUGZLPGBWQJRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13N5O4/c28-21-19(13-5-1-3-7-15(13)25-21)23-12-9-10-17(18(11-12)27(30)31)24-20-14-6-2-4-8-16(14)26-22(20)29/h1-11H,(H,23,25,28)(H,24,26,29).
What are the key properties of 3-[3-nitro-4-[(2-oxo-1H-indol-3-ylidene)amino]phenyl]imino-1H-indol-2-one?
3-[3-nitro-4-[(2-oxo-1H-indol-3-ylidene)amino]phenyl]imino-1H-indol-2-one has a molecular weight of 411.38 g/mol, XLogP of 3.74, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-nitro-4-[(2-oxo-1H-indol-3-ylidene)amino]phenyl]imino-1H-indol-2-one is sourced from PubChem (CID 135481942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).