(3E)-6-chloro-3-[(3Z)-3-phenylmethoxyimino-1H-inden-2-ylidene]-1H-indol-2-one

C24H17ClN2O2 — CID 172930005

IUPAC(3E)-6-chloro-3-[(3Z)-3-phenylmethoxyimino-1H-inden-2-ylidene]-1H-indol-2-one
SMILESO=C1Nc2cc(Cl)ccc2/C1=C1/Cc2ccccc2/C1=N\OCc1ccccc1
InChIInChI=1S/C24H17ClN2O2/c25-17-10-11-19-21(13-17)26-24(28)22(19)20-12-16-8-4-5-9-18(16)23(20)27-29-14-15-6-2-1-3-7-15/h1-11,13H,12,14H2,(H,26,28)/b22-20+,27-23+
InChIKeyPRDZYUFWSLRWQF-SUAGZSPOSA-N
MW400.87 g/mol
LogP5.22
Rot. Bonds3

About (3E)-6-chloro-3-[(3Z)-3-phenylmethoxyimino-1H-inden-2-ylidene]-1H-indol-2-one

(3E)-6-chloro-3-[(3Z)-3-phenylmethoxyimino-1H-inden-2-ylidene]-1H-indol-2-one (PubChem CID 172930005) has the molecular formula C24H17ClN2O2 and a molecular weight of 400.87 g/mol. Its IUPAC name is (3E)-6-chloro-3-[(3Z)-3-phenylmethoxyimino-1H-inden-2-ylidene]-1H-indol-2-one.

Molecular Properties

Compound Name(3E)-6-chloro-3-[(3Z)-3-phenylmethoxyimino-1H-inden-2-ylidene]-1H-indol-2-one
PubChem CID172930005
Molecular FormulaC24H17ClN2O2
Molecular Weight400.87 g/mol
Exact Mass400.10
IUPAC Name(3E)-6-chloro-3-[(3Z)-3-phenylmethoxyimino-1H-inden-2-ylidene]-1H-indol-2-one
SMILESO=C1Nc2cc(Cl)ccc2/C1=C1/Cc2ccccc2/C1=N\OCc1ccccc1
InChIInChI=1S/C24H17ClN2O2/c25-17-10-11-19-21(13-17)26-24(28)22(19)20-12-16-8-4-5-9-18(16)23(20)27-29-14-15-6-2-1-3-7-15/h1-11,13H,12,14H2,(H,26,28)/b22-20+,27-23+
InChIKeyPRDZYUFWSLRWQF-SUAGZSPOSA-N
XLogP5.22
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.87
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3E)-5-chloro-3-[(3Z)-3-methoxyimino-1H-inden-2-ylidene]-1H-indol-2-one
CID 172934341
(3E)-6-chloro-3-[(3Z)-3-phenylmethoxyimino-1H-inden-2-ylidene]-1H-indol-2-one;(3E)-5,6-dichloro-3-[(3Z)-3-methoxyimino-1H-inden-2-ylidene]-1H-indol-2-one;(3E)-5,6-dichloro-3-[(3Z)-3-propoxyimino-1H-inden-2-ylidene]-1H-indol-2-one;5-methoxy-3-(3-nitroso-1H-inden-2-yl)-1H-indol-2-ol
CID 172967082
(3E)-5,6-dichloro-3-[(3Z)-3-methoxyimino-1H-inden-2-ylidene]-1H-indol-2-one
CID 172922426
N-phenylmethoxy-10H-anthracen-9-imine
CID 174339688
(3Z)-3-(3-oxo-1H-inden-2-ylidene)-1H-indol-2-one
CID 148819024
(3E)-5-chloro-3-[(3Z)-3-ethoxyimino-1H-inden-2-ylidene]-6-methyl-1H-indol-2-one;5-chloro-6-methyl-3-(3-nitroso-1H-inden-2-yl)-1H-indol-2-ol;(3E)-5-chloro-6-methyl-3-(3-oxo-1H-inden-2-ylidene)-1H-indol-2-one;5-chloro-3-(3-nitroso-1H-inden-2-yl)-1H-indol-2-ol;methane;(3E)-3-[(3Z)-3-methoxyimino-1H-inden-2-ylidene]-6-methyl-1H-indol-2-one;6-methyl-5-nitro-3-(3-nitroso-1H-inden-2-yl)-1H-indol-2-ol
CID 172917523
9-chloro-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one
CID 13445632
3,4,5,6-tetrachloro-1-N,2-N-bis(phenylmethoxy)cyclohexa-3,5-diene-1,2-diimine
CID 87328504
3-[(3-chlorophenyl)methoxyimino]-1-phenylindol-2-one
CID 1488594
3-methyl-4-phenylmethoxyimino-1H-pyrazol-5-one
CID 137218436
(3Z)-3-benzylidene-6-chloro-1H-indol-2-one
CID 962904
5-chloro-3-[(2-phenylmethoxyphenyl)methylidene]-1H-indol-2-one
CID 4679336

Frequently Asked Questions

What is the IUPAC name of (3E)-6-chloro-3-[(3Z)-3-phenylmethoxyimino-1H-inden-2-ylidene]-1H-indol-2-one?
The IUPAC name of (3E)-6-chloro-3-[(3Z)-3-phenylmethoxyimino-1H-inden-2-ylidene]-1H-indol-2-one (CID 172930005) is (3E)-6-chloro-3-[(3Z)-3-phenylmethoxyimino-1H-inden-2-ylidene]-1H-indol-2-one.
What is the SMILES notation for (3E)-6-chloro-3-[(3Z)-3-phenylmethoxyimino-1H-inden-2-ylidene]-1H-indol-2-one?
The canonical SMILES for (3E)-6-chloro-3-[(3Z)-3-phenylmethoxyimino-1H-inden-2-ylidene]-1H-indol-2-one is O=C1Nc2cc(Cl)ccc2/C1=C1/Cc2ccccc2/C1=N\OCc1ccccc1.
What is the InChIKey of (3E)-6-chloro-3-[(3Z)-3-phenylmethoxyimino-1H-inden-2-ylidene]-1H-indol-2-one?
The InChIKey is PRDZYUFWSLRWQF-SUAGZSPOSA-N. The full InChI is InChI=1S/C24H17ClN2O2/c25-17-10-11-19-21(13-17)26-24(28)22(19)20-12-16-8-4-5-9-18(16)23(20)27-29-14-15-6-2-1-3-7-15/h1-11,13H,12,14H2,(H,26,28)/b22-20+,27-23+.
What are the key properties of (3E)-6-chloro-3-[(3Z)-3-phenylmethoxyimino-1H-inden-2-ylidene]-1H-indol-2-one?
(3E)-6-chloro-3-[(3Z)-3-phenylmethoxyimino-1H-inden-2-ylidene]-1H-indol-2-one has a molecular weight of 400.87 g/mol, XLogP of 5.22, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-6-chloro-3-[(3Z)-3-phenylmethoxyimino-1H-inden-2-ylidene]-1H-indol-2-one is sourced from PubChem (CID 172930005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).