3-[(1R,2R)-2-[(2-oxo-1H-indol-3-ylidene)amino]cyclohexyl]imino-1H-indol-2-one

C22H20N4O2 — CID 139084077

IUPAC3-[(1R,2R)-2-[(2-oxo-1H-indol-3-ylidene)amino]cyclohexyl]imino-1H-indol-2-one
SMILESO=C1Nc2ccccc2/C1=N/[C@@H]1CCCC[C@H]1/N=C1\C(=O)Nc2ccccc21
InChIInChI=1S/C22H20N4O2/c27-21-19(13-7-1-3-9-15(13)25-21)23-17-11-5-6-12-18(17)24-20-14-8-2-4-10-16(14)26-22(20)28/h1-4,7-10,17-18H,5-6,11-12H2,(H,23,25,27)(H,24,26,28)/t17-,18-/m1/s1
InChIKeyMXROUNWGQSTBQY-QZTJIDSGSA-N
MW372.43 g/mol
LogP3.18
Rot. Bonds2

About 3-[(1R,2R)-2-[(2-oxo-1H-indol-3-ylidene)amino]cyclohexyl]imino-1H-indol-2-one

3-[(1R,2R)-2-[(2-oxo-1H-indol-3-ylidene)amino]cyclohexyl]imino-1H-indol-2-one (PubChem CID 139084077) has the molecular formula C22H20N4O2 and a molecular weight of 372.43 g/mol. Its IUPAC name is 3-[(1R,2R)-2-[(2-oxo-1H-indol-3-ylidene)amino]cyclohexyl]imino-1H-indol-2-one.

Molecular Properties

Compound Name3-[(1R,2R)-2-[(2-oxo-1H-indol-3-ylidene)amino]cyclohexyl]imino-1H-indol-2-one
PubChem CID139084077
Molecular FormulaC22H20N4O2
Molecular Weight372.43 g/mol
Exact Mass372.16
IUPAC Name3-[(1R,2R)-2-[(2-oxo-1H-indol-3-ylidene)amino]cyclohexyl]imino-1H-indol-2-one
SMILESO=C1Nc2ccccc2/C1=N/[C@@H]1CCCC[C@H]1/N=C1\C(=O)Nc2ccccc21
InChIInChI=1S/C22H20N4O2/c27-21-19(13-7-1-3-9-15(13)25-21)23-17-11-5-6-12-18(17)24-20-14-8-2-4-10-16(14)26-22(20)28/h1-4,7-10,17-18H,5-6,11-12H2,(H,23,25,27)(H,24,26,28)/t17-,18-/m1/s1
InChIKeyMXROUNWGQSTBQY-QZTJIDSGSA-N
XLogP3.18
TPSA82.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.43
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(1R,2R)-2-[(2-oxo-1H-indol-3-ylidene)amino]cyclohexyl]imino-1H-indol-2-one?
The IUPAC name of 3-[(1R,2R)-2-[(2-oxo-1H-indol-3-ylidene)amino]cyclohexyl]imino-1H-indol-2-one (CID 139084077) is 3-[(1R,2R)-2-[(2-oxo-1H-indol-3-ylidene)amino]cyclohexyl]imino-1H-indol-2-one.
What is the SMILES notation for 3-[(1R,2R)-2-[(2-oxo-1H-indol-3-ylidene)amino]cyclohexyl]imino-1H-indol-2-one?
The canonical SMILES for 3-[(1R,2R)-2-[(2-oxo-1H-indol-3-ylidene)amino]cyclohexyl]imino-1H-indol-2-one is O=C1Nc2ccccc2/C1=N/[C@@H]1CCCC[C@H]1/N=C1\C(=O)Nc2ccccc21.
What is the InChIKey of 3-[(1R,2R)-2-[(2-oxo-1H-indol-3-ylidene)amino]cyclohexyl]imino-1H-indol-2-one?
The InChIKey is MXROUNWGQSTBQY-QZTJIDSGSA-N. The full InChI is InChI=1S/C22H20N4O2/c27-21-19(13-7-1-3-9-15(13)25-21)23-17-11-5-6-12-18(17)24-20-14-8-2-4-10-16(14)26-22(20)28/h1-4,7-10,17-18H,5-6,11-12H2,(H,23,25,27)(H,24,26,28)/t17-,18-/m1/s1.
What are the key properties of 3-[(1R,2R)-2-[(2-oxo-1H-indol-3-ylidene)amino]cyclohexyl]imino-1H-indol-2-one?
3-[(1R,2R)-2-[(2-oxo-1H-indol-3-ylidene)amino]cyclohexyl]imino-1H-indol-2-one has a molecular weight of 372.43 g/mol, XLogP of 3.18, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,2R)-2-[(2-oxo-1H-indol-3-ylidene)amino]cyclohexyl]imino-1H-indol-2-one is sourced from PubChem (CID 139084077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).