5'-methyl-2-[3-methyl-5-[(E)-2-phenylethenyl]-1,2-oxazol-4-yl]spiro[1H-benzo[f]isoindole-3,3'-1H-indole]-2',4,9-trione

C32H23N3O4 — CID 71682830

IUPAC5'-methyl-2-[3-methyl-5-[(E)-2-phenylethenyl]-1,2-oxazol-4-yl]spiro[1H-benzo[f]isoindole-3,3'-1H-indole]-2',4,9-trione
SMILESCc1ccc2c(c1)C1(C(=O)N2)C2=C(CN1c1c(C)noc1/C=C/c1ccccc1)C(=O)c1ccccc1C2=O
InChIInChI=1S/C32H23N3O4/c1-18-12-14-25-24(16-18)32(31(38)33-25)27-23(29(36)21-10-6-7-11-22(21)30(27)37)17-35(32)28-19(2)34-39-26(28)15-13-20-8-4-3-5-9-20/h3-16H,17H2,1-2H3,(H,33,38)/b15-13+
InChIKeyPDLBOKLOXXIOFD-FYWRMAATSA-N
MW513.55 g/mol
LogP5.51
Rot. Bonds3

About 5'-methyl-2-[3-methyl-5-[(E)-2-phenylethenyl]-1,2-oxazol-4-yl]spiro[1H-benzo[f]isoindole-3,3'-1H-indole]-2',4,9-trione

5'-methyl-2-[3-methyl-5-[(E)-2-phenylethenyl]-1,2-oxazol-4-yl]spiro[1H-benzo[f]isoindole-3,3'-1H-indole]-2',4,9-trione (PubChem CID 71682830) has the molecular formula C32H23N3O4 and a molecular weight of 513.55 g/mol. Its IUPAC name is 5'-methyl-2-[3-methyl-5-[(E)-2-phenylethenyl]-1,2-oxazol-4-yl]spiro[1H-benzo[f]isoindole-3,3'-1H-indole]-2',4,9-trione.

Molecular Properties

Compound Name5'-methyl-2-[3-methyl-5-[(E)-2-phenylethenyl]-1,2-oxazol-4-yl]spiro[1H-benzo[f]isoindole-3,3'-1H-indole]-2',4,9-trione
PubChem CID71682830
Molecular FormulaC32H23N3O4
Molecular Weight513.55 g/mol
Exact Mass513.17
IUPAC Name5'-methyl-2-[3-methyl-5-[(E)-2-phenylethenyl]-1,2-oxazol-4-yl]spiro[1H-benzo[f]isoindole-3,3'-1H-indole]-2',4,9-trione
SMILESCc1ccc2c(c1)C1(C(=O)N2)C2=C(CN1c1c(C)noc1/C=C/c1ccccc1)C(=O)c1ccccc1C2=O
InChIInChI=1S/C32H23N3O4/c1-18-12-14-25-24(16-18)32(31(38)33-25)27-23(29(36)21-10-6-7-11-22(21)30(27)37)17-35(32)28-19(2)34-39-26(28)15-13-20-8-4-3-5-9-20/h3-16H,17H2,1-2H3,(H,33,38)/b15-13+
InChIKeyPDLBOKLOXXIOFD-FYWRMAATSA-N
XLogP5.51
TPSA92.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.55
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5'-methyl-2-[3-methyl-5-[(E)-2-phenylethenyl]-1,2-oxazol-4-yl]spiro[1H-benzo[f]isoindole-3,3'-1H-indole]-2',4,9-trione?
The IUPAC name of 5'-methyl-2-[3-methyl-5-[(E)-2-phenylethenyl]-1,2-oxazol-4-yl]spiro[1H-benzo[f]isoindole-3,3'-1H-indole]-2',4,9-trione (CID 71682830) is 5'-methyl-2-[3-methyl-5-[(E)-2-phenylethenyl]-1,2-oxazol-4-yl]spiro[1H-benzo[f]isoindole-3,3'-1H-indole]-2',4,9-trione.
What is the SMILES notation for 5'-methyl-2-[3-methyl-5-[(E)-2-phenylethenyl]-1,2-oxazol-4-yl]spiro[1H-benzo[f]isoindole-3,3'-1H-indole]-2',4,9-trione?
The canonical SMILES for 5'-methyl-2-[3-methyl-5-[(E)-2-phenylethenyl]-1,2-oxazol-4-yl]spiro[1H-benzo[f]isoindole-3,3'-1H-indole]-2',4,9-trione is Cc1ccc2c(c1)C1(C(=O)N2)C2=C(CN1c1c(C)noc1/C=C/c1ccccc1)C(=O)c1ccccc1C2=O.
What is the InChIKey of 5'-methyl-2-[3-methyl-5-[(E)-2-phenylethenyl]-1,2-oxazol-4-yl]spiro[1H-benzo[f]isoindole-3,3'-1H-indole]-2',4,9-trione?
The InChIKey is PDLBOKLOXXIOFD-FYWRMAATSA-N. The full InChI is InChI=1S/C32H23N3O4/c1-18-12-14-25-24(16-18)32(31(38)33-25)27-23(29(36)21-10-6-7-11-22(21)30(27)37)17-35(32)28-19(2)34-39-26(28)15-13-20-8-4-3-5-9-20/h3-16H,17H2,1-2H3,(H,33,38)/b15-13+.
What are the key properties of 5'-methyl-2-[3-methyl-5-[(E)-2-phenylethenyl]-1,2-oxazol-4-yl]spiro[1H-benzo[f]isoindole-3,3'-1H-indole]-2',4,9-trione?
5'-methyl-2-[3-methyl-5-[(E)-2-phenylethenyl]-1,2-oxazol-4-yl]spiro[1H-benzo[f]isoindole-3,3'-1H-indole]-2',4,9-trione has a molecular weight of 513.55 g/mol, XLogP of 5.51, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5'-methyl-2-[3-methyl-5-[(E)-2-phenylethenyl]-1,2-oxazol-4-yl]spiro[1H-benzo[f]isoindole-3,3'-1H-indole]-2',4,9-trione is sourced from PubChem (CID 71682830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).