(4Z)-4-[[1-[(3,5-dimethylphenyl)methyl]-4-hydroxyindol-3-yl]-hydroxymethylidene]oxolane-2,3-dione

C22H19NO5 — CID 52943299

IUPAC(4Z)-4-[[1-[(3,5-dimethylphenyl)methyl]-4-hydroxyindol-3-yl]-hydroxymethylidene]oxolane-2,3-dione
SMILESCc1cc(C)cc(Cn2cc(/C(O)=C3\COC(=O)C3=O)c3c(O)cccc32)c1
InChIInChI=1S/C22H19NO5/c1-12-6-13(2)8-14(7-12)9-23-10-15(19-17(23)4-3-5-18(19)24)20(25)16-11-28-22(27)21(16)26/h3-8,10,24-25H,9,11H2,1-2H3/b20-16-
InChIKeyKSYCHIOPNCPOEP-SILNSSARSA-N
MW377.40 g/mol
LogP3.41
Rot. Bonds3

About (4Z)-4-[[1-[(3,5-dimethylphenyl)methyl]-4-hydroxyindol-3-yl]-hydroxymethylidene]oxolane-2,3-dione

(4Z)-4-[[1-[(3,5-dimethylphenyl)methyl]-4-hydroxyindol-3-yl]-hydroxymethylidene]oxolane-2,3-dione (PubChem CID 52943299) has the molecular formula C22H19NO5 and a molecular weight of 377.40 g/mol. Its IUPAC name is (4Z)-4-[[1-[(3,5-dimethylphenyl)methyl]-4-hydroxyindol-3-yl]-hydroxymethylidene]oxolane-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[[1-[(3,5-dimethylphenyl)methyl]-4-hydroxyindol-3-yl]-hydroxymethylidene]oxolane-2,3-dione
PubChem CID52943299
Molecular FormulaC22H19NO5
Molecular Weight377.40 g/mol
Exact Mass377.13
IUPAC Name(4Z)-4-[[1-[(3,5-dimethylphenyl)methyl]-4-hydroxyindol-3-yl]-hydroxymethylidene]oxolane-2,3-dione
SMILESCc1cc(C)cc(Cn2cc(/C(O)=C3\COC(=O)C3=O)c3c(O)cccc32)c1
InChIInChI=1S/C22H19NO5/c1-12-6-13(2)8-14(7-12)9-23-10-15(19-17(23)4-3-5-18(19)24)20(25)16-11-28-22(27)21(16)26/h3-8,10,24-25H,9,11H2,1-2H3/b20-16-
InChIKeyKSYCHIOPNCPOEP-SILNSSARSA-N
XLogP3.41
TPSA88.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (4Z)-4-[[1-[(3,5-dimethylphenyl)methyl]-4-hydroxyindol-3-yl]-hydroxymethylidene]oxolane-2,3-dione with MolForge

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Related Compounds

3-[1-(3-Hydroxyphenyl)-3-(2-phenylethyl)indol-5-yl]propanoic acid
CID 59317871
ethyl (Z)-4-(1-benzyl-5-methoxy-indol-3-yl)-2-hydroxy-4-oxo-but-2-enoate
CID 11610573
ethyl (Z)-4-(1-benzylindol-3-yl)-2-hydroxy-4-oxo-but-2-enoate
CID 11660295
(Z)-4-[1-[(4-fluorophenyl)methyl]-4-methoxy-indol-3-yl]-2-hydroxy-4-oxo-but-2-enoic acid
CID 25066442
(Z)-4-[1-[(2,4-difluorophenyl)methyl]-4-methoxyindol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid
CID 25193234
(Z)-4-[1-[(2,6-difluorophenyl)methyl]-4-methoxyindol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid
CID 25193235
(Z)-4-hydroxy-4-[4-methoxy-1-[(2,3,4-trifluorophenyl)methyl]indol-3-yl]-2-oxobut-3-enoic acid
CID 25193236
(Z)-4-hydroxy-4-[4-methoxy-1-[(3,4,5-trifluorophenyl)methyl]indol-3-yl]-2-oxobut-3-enoic acid
CID 25193237
ethyl (Z)-4-[1-[(3-fluorophenyl)methyl]-4-methoxyindol-3-yl]-4-hydroxy-2-oxobut-3-enoate
CID 25193325
ethyl (Z)-4-[1-[(2,3-difluorophenyl)methyl]-4-methoxyindol-3-yl]-4-hydroxy-2-oxobut-3-enoate
CID 25193326
ethyl (Z)-4-[1-[(2,5-difluorophenyl)methyl]-4-methoxyindol-3-yl]-4-hydroxy-2-oxobut-3-enoate
CID 25193327
ethyl (Z)-4-hydroxy-4-[4-methoxy-1-[(2,3,6-trifluorophenyl)methyl]indol-3-yl]-2-oxobut-3-enoate
CID 25193426

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[[1-[(3,5-dimethylphenyl)methyl]-4-hydroxyindol-3-yl]-hydroxymethylidene]oxolane-2,3-dione?
The IUPAC name of (4Z)-4-[[1-[(3,5-dimethylphenyl)methyl]-4-hydroxyindol-3-yl]-hydroxymethylidene]oxolane-2,3-dione (CID 52943299) is (4Z)-4-[[1-[(3,5-dimethylphenyl)methyl]-4-hydroxyindol-3-yl]-hydroxymethylidene]oxolane-2,3-dione.
What is the SMILES notation for (4Z)-4-[[1-[(3,5-dimethylphenyl)methyl]-4-hydroxyindol-3-yl]-hydroxymethylidene]oxolane-2,3-dione?
The canonical SMILES for (4Z)-4-[[1-[(3,5-dimethylphenyl)methyl]-4-hydroxyindol-3-yl]-hydroxymethylidene]oxolane-2,3-dione is Cc1cc(C)cc(Cn2cc(/C(O)=C3\COC(=O)C3=O)c3c(O)cccc32)c1.
What is the InChIKey of (4Z)-4-[[1-[(3,5-dimethylphenyl)methyl]-4-hydroxyindol-3-yl]-hydroxymethylidene]oxolane-2,3-dione?
The InChIKey is KSYCHIOPNCPOEP-SILNSSARSA-N. The full InChI is InChI=1S/C22H19NO5/c1-12-6-13(2)8-14(7-12)9-23-10-15(19-17(23)4-3-5-18(19)24)20(25)16-11-28-22(27)21(16)26/h3-8,10,24-25H,9,11H2,1-2H3/b20-16-.
What are the key properties of (4Z)-4-[[1-[(3,5-dimethylphenyl)methyl]-4-hydroxyindol-3-yl]-hydroxymethylidene]oxolane-2,3-dione?
(4Z)-4-[[1-[(3,5-dimethylphenyl)methyl]-4-hydroxyindol-3-yl]-hydroxymethylidene]oxolane-2,3-dione has a molecular weight of 377.40 g/mol, XLogP of 3.41, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[[1-[(3,5-dimethylphenyl)methyl]-4-hydroxyindol-3-yl]-hydroxymethylidene]oxolane-2,3-dione is sourced from PubChem (CID 52943299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).