6-but-2-ynoxy-2-methyl-3H-isoindol-1-one;5-methyl-5-[4-(1-methylindazol-5-yl)phenyl]imidazolidine-2,4-dione

C31H29N5O4 — CID 143510073

IUPAC6-but-2-ynoxy-2-methyl-3H-isoindol-1-one;5-methyl-5-[4-(1-methylindazol-5-yl)phenyl]imidazolidine-2,4-dione
SMILESCC#CCOc1ccc2c(c1)C(=O)N(C)C2.Cn1ncc2cc(-c3ccc(C4(C)NC(=O)NC4=O)cc3)ccc21
InChIInChI=1S/C18H16N4O2.C13H13NO2/c1-18(16(23)20-17(24)21-18)14-6-3-11(4-7-14)12-5-8-15-13(9-12)10-19-22(15)2;1-3-4-7-16-11-6-5-10-9-14(2)13(15)12(10)8-11/h3-10H,1-2H3,(H2,20,21,23,24);5-6,8H,7,9H2,1-2H3
InChIKeyWTWBKVQTHPDGPF-UHFFFAOYSA-N
MW535.60 g/mol
LogP3.97
Rot. Bonds4

About 6-but-2-ynoxy-2-methyl-3H-isoindol-1-one;5-methyl-5-[4-(1-methylindazol-5-yl)phenyl]imidazolidine-2,4-dione

6-but-2-ynoxy-2-methyl-3H-isoindol-1-one;5-methyl-5-[4-(1-methylindazol-5-yl)phenyl]imidazolidine-2,4-dione (PubChem CID 143510073) has the molecular formula C31H29N5O4 and a molecular weight of 535.60 g/mol. Its IUPAC name is 6-but-2-ynoxy-2-methyl-3H-isoindol-1-one;5-methyl-5-[4-(1-methylindazol-5-yl)phenyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name6-but-2-ynoxy-2-methyl-3H-isoindol-1-one;5-methyl-5-[4-(1-methylindazol-5-yl)phenyl]imidazolidine-2,4-dione
PubChem CID143510073
Molecular FormulaC31H29N5O4
Molecular Weight535.60 g/mol
Exact Mass535.22
IUPAC Name6-but-2-ynoxy-2-methyl-3H-isoindol-1-one;5-methyl-5-[4-(1-methylindazol-5-yl)phenyl]imidazolidine-2,4-dione
SMILESCC#CCOc1ccc2c(c1)C(=O)N(C)C2.Cn1ncc2cc(-c3ccc(C4(C)NC(=O)NC4=O)cc3)ccc21
InChIInChI=1S/C18H16N4O2.C13H13NO2/c1-18(16(23)20-17(24)21-18)14-6-3-11(4-7-14)12-5-8-15-13(9-12)10-19-22(15)2;1-3-4-7-16-11-6-5-10-9-14(2)13(15)12(10)8-11/h3-10H,1-2H3,(H2,20,21,23,24);5-6,8H,7,9H2,1-2H3
InChIKeyWTWBKVQTHPDGPF-UHFFFAOYSA-N
XLogP3.97
TPSA105.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.60
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-but-2-ynoxy-2-methyl-3H-isoindol-1-one;5-methyl-5-[4-(1-methylindazol-5-yl)phenyl]imidazolidine-2,4-dione?
The IUPAC name of 6-but-2-ynoxy-2-methyl-3H-isoindol-1-one;5-methyl-5-[4-(1-methylindazol-5-yl)phenyl]imidazolidine-2,4-dione (CID 143510073) is 6-but-2-ynoxy-2-methyl-3H-isoindol-1-one;5-methyl-5-[4-(1-methylindazol-5-yl)phenyl]imidazolidine-2,4-dione.
What is the SMILES notation for 6-but-2-ynoxy-2-methyl-3H-isoindol-1-one;5-methyl-5-[4-(1-methylindazol-5-yl)phenyl]imidazolidine-2,4-dione?
The canonical SMILES for 6-but-2-ynoxy-2-methyl-3H-isoindol-1-one;5-methyl-5-[4-(1-methylindazol-5-yl)phenyl]imidazolidine-2,4-dione is CC#CCOc1ccc2c(c1)C(=O)N(C)C2.Cn1ncc2cc(-c3ccc(C4(C)NC(=O)NC4=O)cc3)ccc21.
What is the InChIKey of 6-but-2-ynoxy-2-methyl-3H-isoindol-1-one;5-methyl-5-[4-(1-methylindazol-5-yl)phenyl]imidazolidine-2,4-dione?
The InChIKey is WTWBKVQTHPDGPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O2.C13H13NO2/c1-18(16(23)20-17(24)21-18)14-6-3-11(4-7-14)12-5-8-15-13(9-12)10-19-22(15)2;1-3-4-7-16-11-6-5-10-9-14(2)13(15)12(10)8-11/h3-10H,1-2H3,(H2,20,21,23,24);5-6,8H,7,9H2,1-2H3.
What are the key properties of 6-but-2-ynoxy-2-methyl-3H-isoindol-1-one;5-methyl-5-[4-(1-methylindazol-5-yl)phenyl]imidazolidine-2,4-dione?
6-but-2-ynoxy-2-methyl-3H-isoindol-1-one;5-methyl-5-[4-(1-methylindazol-5-yl)phenyl]imidazolidine-2,4-dione has a molecular weight of 535.60 g/mol, XLogP of 3.97, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-but-2-ynoxy-2-methyl-3H-isoindol-1-one;5-methyl-5-[4-(1-methylindazol-5-yl)phenyl]imidazolidine-2,4-dione is sourced from PubChem (CID 143510073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).