1'-(2,1,3-benzoxadiazol-5-ylmethyl)-5'-methylspiro[imidazolidine-5,3'-indole]-2,2',4-trione

C18H13N5O4 — CID 24820871

IUPAC1'-(2,1,3-benzoxadiazol-5-ylmethyl)-5'-methylspiro[imidazolidine-5,3'-indole]-2,2',4-trione
SMILESCc1ccc2c(c1)C1(NC(=O)NC1=O)C(=O)N2Cc1ccc2nonc2c1
InChIInChI=1S/C18H13N5O4/c1-9-2-5-14-11(6-9)18(15(24)19-17(26)20-18)16(25)23(14)8-10-3-4-12-13(7-10)22-27-21-12/h2-7H,8H2,1H3,(H2,19,20,24,26)
InChIKeyLXRVXQXNHOCFFC-UHFFFAOYSA-N
MW363.33 g/mol
LogP1.11
Rot. Bonds2

About 1'-(2,1,3-benzoxadiazol-5-ylmethyl)-5'-methylspiro[imidazolidine-5,3'-indole]-2,2',4-trione

1'-(2,1,3-benzoxadiazol-5-ylmethyl)-5'-methylspiro[imidazolidine-5,3'-indole]-2,2',4-trione (PubChem CID 24820871) has the molecular formula C18H13N5O4 and a molecular weight of 363.33 g/mol. Its IUPAC name is 1'-(2,1,3-benzoxadiazol-5-ylmethyl)-5'-methylspiro[imidazolidine-5,3'-indole]-2,2',4-trione.

Molecular Properties

Compound Name1'-(2,1,3-benzoxadiazol-5-ylmethyl)-5'-methylspiro[imidazolidine-5,3'-indole]-2,2',4-trione
PubChem CID24820871
Molecular FormulaC18H13N5O4
Molecular Weight363.33 g/mol
Exact Mass363.10
IUPAC Name1'-(2,1,3-benzoxadiazol-5-ylmethyl)-5'-methylspiro[imidazolidine-5,3'-indole]-2,2',4-trione
SMILESCc1ccc2c(c1)C1(NC(=O)NC1=O)C(=O)N2Cc1ccc2nonc2c1
InChIInChI=1S/C18H13N5O4/c1-9-2-5-14-11(6-9)18(15(24)19-17(26)20-18)16(25)23(14)8-10-3-4-12-13(7-10)22-27-21-12/h2-7H,8H2,1H3,(H2,19,20,24,26)
InChIKeyLXRVXQXNHOCFFC-UHFFFAOYSA-N
XLogP1.11
TPSA117.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.33
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1'-(2,1,3-benzoxadiazol-5-ylmethyl)-5'-methylspiro[imidazolidine-5,3'-indole]-2,2',4-trione?
The IUPAC name of 1'-(2,1,3-benzoxadiazol-5-ylmethyl)-5'-methylspiro[imidazolidine-5,3'-indole]-2,2',4-trione (CID 24820871) is 1'-(2,1,3-benzoxadiazol-5-ylmethyl)-5'-methylspiro[imidazolidine-5,3'-indole]-2,2',4-trione.
What is the SMILES notation for 1'-(2,1,3-benzoxadiazol-5-ylmethyl)-5'-methylspiro[imidazolidine-5,3'-indole]-2,2',4-trione?
The canonical SMILES for 1'-(2,1,3-benzoxadiazol-5-ylmethyl)-5'-methylspiro[imidazolidine-5,3'-indole]-2,2',4-trione is Cc1ccc2c(c1)C1(NC(=O)NC1=O)C(=O)N2Cc1ccc2nonc2c1.
What is the InChIKey of 1'-(2,1,3-benzoxadiazol-5-ylmethyl)-5'-methylspiro[imidazolidine-5,3'-indole]-2,2',4-trione?
The InChIKey is LXRVXQXNHOCFFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N5O4/c1-9-2-5-14-11(6-9)18(15(24)19-17(26)20-18)16(25)23(14)8-10-3-4-12-13(7-10)22-27-21-12/h2-7H,8H2,1H3,(H2,19,20,24,26).
What are the key properties of 1'-(2,1,3-benzoxadiazol-5-ylmethyl)-5'-methylspiro[imidazolidine-5,3'-indole]-2,2',4-trione?
1'-(2,1,3-benzoxadiazol-5-ylmethyl)-5'-methylspiro[imidazolidine-5,3'-indole]-2,2',4-trione has a molecular weight of 363.33 g/mol, XLogP of 1.11, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(2,1,3-benzoxadiazol-5-ylmethyl)-5'-methylspiro[imidazolidine-5,3'-indole]-2,2',4-trione is sourced from PubChem (CID 24820871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).