1-[(3,5-dimethylphenyl)methyl]-4-methyl-7-phenylpyrrolo[3,4-g]indole-6,8-dione

C26H22N2O2 — CID 102002840

IUPAC1-[(3,5-dimethylphenyl)methyl]-4-methyl-7-phenylpyrrolo[3,4-g]indole-6,8-dione
SMILESCc1cc(C)cc(Cn2ccc3c(C)cc4c(c32)C(=O)N(c2ccccc2)C4=O)c1
InChIInChI=1S/C26H22N2O2/c1-16-11-17(2)13-19(12-16)15-27-10-9-21-18(3)14-22-23(24(21)27)26(30)28(25(22)29)20-7-5-4-6-8-20/h4-14H,15H2,1-3H3
InChIKeyISKKBIZCDTYLME-UHFFFAOYSA-N
MW394.47 g/mol
LogP5.42
Rot. Bonds3

About 1-[(3,5-dimethylphenyl)methyl]-4-methyl-7-phenylpyrrolo[3,4-g]indole-6,8-dione

1-[(3,5-dimethylphenyl)methyl]-4-methyl-7-phenylpyrrolo[3,4-g]indole-6,8-dione (PubChem CID 102002840) has the molecular formula C26H22N2O2 and a molecular weight of 394.47 g/mol. Its IUPAC name is 1-[(3,5-dimethylphenyl)methyl]-4-methyl-7-phenylpyrrolo[3,4-g]indole-6,8-dione.

Molecular Properties

Compound Name1-[(3,5-dimethylphenyl)methyl]-4-methyl-7-phenylpyrrolo[3,4-g]indole-6,8-dione
PubChem CID102002840
Molecular FormulaC26H22N2O2
Molecular Weight394.47 g/mol
Exact Mass394.17
IUPAC Name1-[(3,5-dimethylphenyl)methyl]-4-methyl-7-phenylpyrrolo[3,4-g]indole-6,8-dione
SMILESCc1cc(C)cc(Cn2ccc3c(C)cc4c(c32)C(=O)N(c2ccccc2)C4=O)c1
InChIInChI=1S/C26H22N2O2/c1-16-11-17(2)13-19(12-16)15-27-10-9-21-18(3)14-22-23(24(21)27)26(30)28(25(22)29)20-7-5-4-6-8-20/h4-14H,15H2,1-3H3
InChIKeyISKKBIZCDTYLME-UHFFFAOYSA-N
XLogP5.42
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.47
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3,5-dimethylphenyl)methyl]-4-methyl-7-phenylpyrrolo[3,4-g]indole-6,8-dione?
The IUPAC name of 1-[(3,5-dimethylphenyl)methyl]-4-methyl-7-phenylpyrrolo[3,4-g]indole-6,8-dione (CID 102002840) is 1-[(3,5-dimethylphenyl)methyl]-4-methyl-7-phenylpyrrolo[3,4-g]indole-6,8-dione.
What is the SMILES notation for 1-[(3,5-dimethylphenyl)methyl]-4-methyl-7-phenylpyrrolo[3,4-g]indole-6,8-dione?
The canonical SMILES for 1-[(3,5-dimethylphenyl)methyl]-4-methyl-7-phenylpyrrolo[3,4-g]indole-6,8-dione is Cc1cc(C)cc(Cn2ccc3c(C)cc4c(c32)C(=O)N(c2ccccc2)C4=O)c1.
What is the InChIKey of 1-[(3,5-dimethylphenyl)methyl]-4-methyl-7-phenylpyrrolo[3,4-g]indole-6,8-dione?
The InChIKey is ISKKBIZCDTYLME-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N2O2/c1-16-11-17(2)13-19(12-16)15-27-10-9-21-18(3)14-22-23(24(21)27)26(30)28(25(22)29)20-7-5-4-6-8-20/h4-14H,15H2,1-3H3.
What are the key properties of 1-[(3,5-dimethylphenyl)methyl]-4-methyl-7-phenylpyrrolo[3,4-g]indole-6,8-dione?
1-[(3,5-dimethylphenyl)methyl]-4-methyl-7-phenylpyrrolo[3,4-g]indole-6,8-dione has a molecular weight of 394.47 g/mol, XLogP of 5.42, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,5-dimethylphenyl)methyl]-4-methyl-7-phenylpyrrolo[3,4-g]indole-6,8-dione is sourced from PubChem (CID 102002840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).