[3-[(3-methylthiophen-2-yl)methylidene]-2-oxo-1H-indol-5-yl] dihydrogen phosphate

C14H12NO5PS — CID 57259497

IUPAC[3-[(3-methylthiophen-2-yl)methylidene]-2-oxo-1H-indol-5-yl] dihydrogen phosphate
SMILESCc1ccsc1C=C1C(=O)Nc2ccc(OP(=O)(O)O)cc21
InChIInChI=1S/C14H12NO5PS/c1-8-4-5-22-13(8)7-11-10-6-9(20-21(17,18)19)2-3-12(10)15-14(11)16/h2-7H,1H3,(H,15,16)(H2,17,18,19)
InChIKeyFHKSRGCTNCJECN-UHFFFAOYSA-N
MW337.29 g/mol
LogP3.02
Rot. Bonds3

About [3-[(3-methylthiophen-2-yl)methylidene]-2-oxo-1H-indol-5-yl] dihydrogen phosphate

[3-[(3-methylthiophen-2-yl)methylidene]-2-oxo-1H-indol-5-yl] dihydrogen phosphate (PubChem CID 57259497) has the molecular formula C14H12NO5PS and a molecular weight of 337.29 g/mol. Its IUPAC name is [3-[(3-methylthiophen-2-yl)methylidene]-2-oxo-1H-indol-5-yl] dihydrogen phosphate.

Molecular Properties

Compound Name[3-[(3-methylthiophen-2-yl)methylidene]-2-oxo-1H-indol-5-yl] dihydrogen phosphate
PubChem CID57259497
Molecular FormulaC14H12NO5PS
Molecular Weight337.29 g/mol
Exact Mass337.02
IUPAC Name[3-[(3-methylthiophen-2-yl)methylidene]-2-oxo-1H-indol-5-yl] dihydrogen phosphate
SMILESCc1ccsc1C=C1C(=O)Nc2ccc(OP(=O)(O)O)cc21
InChIInChI=1S/C14H12NO5PS/c1-8-4-5-22-13(8)7-11-10-6-9(20-21(17,18)19)2-3-12(10)15-14(11)16/h2-7H,1H3,(H,15,16)(H2,17,18,19)
InChIKeyFHKSRGCTNCJECN-UHFFFAOYSA-N
XLogP3.02
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.29
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

(3E)-3-[(5-dimethylphosphoryl-1H-pyrrol-2-yl)methylidene]-5-methoxy-1H-indol-2-one
CID 23398037
(3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-5-(trifluoromethoxy)-1H-indol-2-one
CID 46233648
(3E)-5-methoxy-3-[[3-[(E)-(5-methoxy-2-oxo-1H-indol-3-ylidene)methyl]phenyl]methylidene]-1H-indol-2-one
CID 46887441
(5Z)-1-(3,5-dimethylphenyl)-5-[(3-methylthiophen-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 879192
1-(3,5-dimethylphenyl)-5-[(3-methylthiophen-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 2884787
(3E)-3-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-5-methoxy-1H-indol-2-one
CID 118714393
1-(4-chlorophenyl)-5-[(3-methylthiophen-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 2884564
(3E)-5-chloro-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one
CID 5353977
[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-5-yl] butanoate
CID 56932526
(3Z)-3-[(4-hydroxy-3,5-diiodophenyl)methylidene]-5-(trifluoromethoxy)-1H-indol-2-one
CID 69305785
(5Z)-1-(3-bromophenyl)-5-[(3-methylthiophen-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 1348601
5-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrole-2-carboxylic acid
CID 68791663

Frequently Asked Questions

What is the IUPAC name of [3-[(3-methylthiophen-2-yl)methylidene]-2-oxo-1H-indol-5-yl] dihydrogen phosphate?
The IUPAC name of [3-[(3-methylthiophen-2-yl)methylidene]-2-oxo-1H-indol-5-yl] dihydrogen phosphate (CID 57259497) is [3-[(3-methylthiophen-2-yl)methylidene]-2-oxo-1H-indol-5-yl] dihydrogen phosphate.
What is the SMILES notation for [3-[(3-methylthiophen-2-yl)methylidene]-2-oxo-1H-indol-5-yl] dihydrogen phosphate?
The canonical SMILES for [3-[(3-methylthiophen-2-yl)methylidene]-2-oxo-1H-indol-5-yl] dihydrogen phosphate is Cc1ccsc1C=C1C(=O)Nc2ccc(OP(=O)(O)O)cc21.
What is the InChIKey of [3-[(3-methylthiophen-2-yl)methylidene]-2-oxo-1H-indol-5-yl] dihydrogen phosphate?
The InChIKey is FHKSRGCTNCJECN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12NO5PS/c1-8-4-5-22-13(8)7-11-10-6-9(20-21(17,18)19)2-3-12(10)15-14(11)16/h2-7H,1H3,(H,15,16)(H2,17,18,19).
What are the key properties of [3-[(3-methylthiophen-2-yl)methylidene]-2-oxo-1H-indol-5-yl] dihydrogen phosphate?
[3-[(3-methylthiophen-2-yl)methylidene]-2-oxo-1H-indol-5-yl] dihydrogen phosphate has a molecular weight of 337.29 g/mol, XLogP of 3.02, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(3-methylthiophen-2-yl)methylidene]-2-oxo-1H-indol-5-yl] dihydrogen phosphate is sourced from PubChem (CID 57259497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).