5,6-bis(hydroxymethyl)-3-[(4-methylphenyl)methylidene]-1H-indol-2-one

C18H17NO3 — CID 164993984

IUPAC5,6-bis(hydroxymethyl)-3-[(4-methylphenyl)methylidene]-1H-indol-2-one
SMILESCc1ccc(C=C2C(=O)Nc3cc(CO)c(CO)cc32)cc1
InChIInChI=1S/C18H17NO3/c1-11-2-4-12(5-3-11)6-16-15-7-13(9-20)14(10-21)8-17(15)19-18(16)22/h2-8,20-21H,9-10H2,1H3,(H,19,22)
InChIKeyHGYSGOKNZAXWSI-UHFFFAOYSA-N
MW295.34 g/mol
LogP2.47
Rot. Bonds3

About 5,6-bis(hydroxymethyl)-3-[(4-methylphenyl)methylidene]-1H-indol-2-one

5,6-bis(hydroxymethyl)-3-[(4-methylphenyl)methylidene]-1H-indol-2-one (PubChem CID 164993984) has the molecular formula C18H17NO3 and a molecular weight of 295.34 g/mol. Its IUPAC name is 5,6-bis(hydroxymethyl)-3-[(4-methylphenyl)methylidene]-1H-indol-2-one.

Molecular Properties

Compound Name5,6-bis(hydroxymethyl)-3-[(4-methylphenyl)methylidene]-1H-indol-2-one
PubChem CID164993984
Molecular FormulaC18H17NO3
Molecular Weight295.34 g/mol
Exact Mass295.12
IUPAC Name5,6-bis(hydroxymethyl)-3-[(4-methylphenyl)methylidene]-1H-indol-2-one
SMILESCc1ccc(C=C2C(=O)Nc3cc(CO)c(CO)cc32)cc1
InChIInChI=1S/C18H17NO3/c1-11-2-4-12(5-3-11)6-16-15-7-13(9-20)14(10-21)8-17(15)19-18(16)22/h2-8,20-21H,9-10H2,1H3,(H,19,22)
InChIKeyHGYSGOKNZAXWSI-UHFFFAOYSA-N
XLogP2.47
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3Z)-5-bromo-3-[(4-methylphenyl)methylidene]-1H-indol-2-one
CID 6923929
(3E)-3-[(4-fluorophenyl)methylidene]-5-methyl-1H-indol-2-one
CID 92958265
(3Z)-6-(dimethylphosphorylmethyl)-3-[(4-methylphenyl)methylidene]-1H-indol-2-one
CID 59079615
3-benzylidene-6-methyl-1H-indol-2-one
CID 71248660
2-[5-[(Z)-[6-chloro-2-oxo-5-(4-pyridin-4-ylphenyl)-1H-indol-3-ylidene]methyl]-2-methylphenyl]acetic acid
CID 140758390
(3E)-3-[[3-methyl-4-(methylphosphanylmethyl)phenyl]methylidene]-2-oxo-1H-indole-6-carbaldehyde
CID 143823107
3-[(4-ethoxyphenyl)methylidene]-5,6-dimethoxy-1H-indol-2-one
CID 936230
(3E)-3-[(3-bromophenyl)methylidene]-5-methyl-1H-indol-2-one
CID 112979057
(3E)-5-bromo-3-[(4-ethylphenyl)methylidene]-1H-indol-2-one
CID 756584
(3E)-6-chloro-3-[[3-methyl-4-(methylphosphanylmethyl)phenyl]methylidene]-1H-indol-2-one
CID 143823079
(3E)-5-methyl-3-[(3,4,5-trimethoxyphenyl)methylidene]-1H-indol-2-one
CID 92962049
(3E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylidene)-5-methyl-1H-indol-2-one
CID 112979062

Frequently Asked Questions

What is the IUPAC name of 5,6-bis(hydroxymethyl)-3-[(4-methylphenyl)methylidene]-1H-indol-2-one?
The IUPAC name of 5,6-bis(hydroxymethyl)-3-[(4-methylphenyl)methylidene]-1H-indol-2-one (CID 164993984) is 5,6-bis(hydroxymethyl)-3-[(4-methylphenyl)methylidene]-1H-indol-2-one.
What is the SMILES notation for 5,6-bis(hydroxymethyl)-3-[(4-methylphenyl)methylidene]-1H-indol-2-one?
The canonical SMILES for 5,6-bis(hydroxymethyl)-3-[(4-methylphenyl)methylidene]-1H-indol-2-one is Cc1ccc(C=C2C(=O)Nc3cc(CO)c(CO)cc32)cc1.
What is the InChIKey of 5,6-bis(hydroxymethyl)-3-[(4-methylphenyl)methylidene]-1H-indol-2-one?
The InChIKey is HGYSGOKNZAXWSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO3/c1-11-2-4-12(5-3-11)6-16-15-7-13(9-20)14(10-21)8-17(15)19-18(16)22/h2-8,20-21H,9-10H2,1H3,(H,19,22).
What are the key properties of 5,6-bis(hydroxymethyl)-3-[(4-methylphenyl)methylidene]-1H-indol-2-one?
5,6-bis(hydroxymethyl)-3-[(4-methylphenyl)methylidene]-1H-indol-2-one has a molecular weight of 295.34 g/mol, XLogP of 2.47, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-bis(hydroxymethyl)-3-[(4-methylphenyl)methylidene]-1H-indol-2-one is sourced from PubChem (CID 164993984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).