2-methyl-6-(2-methyl-6-propan-2-ylphenyl)imino-8-nitroindolo[2,1-b]quinazolin-12-one

C26H22N4O3 — CID 59938902

IUPAC2-methyl-6-(2-methyl-6-propan-2-ylphenyl)imino-8-nitroindolo[2,1-b]quinazolin-12-one
SMILESCc1ccc2nc3n(c(=O)c2c1)-c1ccc([N+](=O)[O-])cc1/C3=N/c1c(C)cccc1C(C)C
InChIInChI=1S/C26H22N4O3/c1-14(2)18-7-5-6-16(4)23(18)28-24-20-13-17(30(32)33)9-11-22(20)29-25(24)27-21-10-8-15(3)12-19(21)26(29)31/h5-14H,1-4H3/b28-24-
InChIKeyLDUANKYYWRDYEY-COOPMVRXSA-N
MW438.49 g/mol
LogP5.52
Rot. Bonds3

About 2-methyl-6-(2-methyl-6-propan-2-ylphenyl)imino-8-nitroindolo[2,1-b]quinazolin-12-one

2-methyl-6-(2-methyl-6-propan-2-ylphenyl)imino-8-nitroindolo[2,1-b]quinazolin-12-one (PubChem CID 59938902) has the molecular formula C26H22N4O3 and a molecular weight of 438.49 g/mol. Its IUPAC name is 2-methyl-6-(2-methyl-6-propan-2-ylphenyl)imino-8-nitroindolo[2,1-b]quinazolin-12-one.

Molecular Properties

Compound Name2-methyl-6-(2-methyl-6-propan-2-ylphenyl)imino-8-nitroindolo[2,1-b]quinazolin-12-one
PubChem CID59938902
Molecular FormulaC26H22N4O3
Molecular Weight438.49 g/mol
Exact Mass438.17
IUPAC Name2-methyl-6-(2-methyl-6-propan-2-ylphenyl)imino-8-nitroindolo[2,1-b]quinazolin-12-one
SMILESCc1ccc2nc3n(c(=O)c2c1)-c1ccc([N+](=O)[O-])cc1/C3=N/c1c(C)cccc1C(C)C
InChIInChI=1S/C26H22N4O3/c1-14(2)18-7-5-6-16(4)23(18)28-24-20-13-17(30(32)33)9-11-22(20)29-25(24)27-21-10-8-15(3)12-19(21)26(29)31/h5-14H,1-4H3/b28-24-
InChIKeyLDUANKYYWRDYEY-COOPMVRXSA-N
XLogP5.52
TPSA90.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.49
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-(2-methyl-6-propan-2-ylphenyl)imino-8-nitroindolo[2,1-b]quinazolin-12-one?
The IUPAC name of 2-methyl-6-(2-methyl-6-propan-2-ylphenyl)imino-8-nitroindolo[2,1-b]quinazolin-12-one (CID 59938902) is 2-methyl-6-(2-methyl-6-propan-2-ylphenyl)imino-8-nitroindolo[2,1-b]quinazolin-12-one.
What is the SMILES notation for 2-methyl-6-(2-methyl-6-propan-2-ylphenyl)imino-8-nitroindolo[2,1-b]quinazolin-12-one?
The canonical SMILES for 2-methyl-6-(2-methyl-6-propan-2-ylphenyl)imino-8-nitroindolo[2,1-b]quinazolin-12-one is Cc1ccc2nc3n(c(=O)c2c1)-c1ccc([N+](=O)[O-])cc1/C3=N/c1c(C)cccc1C(C)C.
What is the InChIKey of 2-methyl-6-(2-methyl-6-propan-2-ylphenyl)imino-8-nitroindolo[2,1-b]quinazolin-12-one?
The InChIKey is LDUANKYYWRDYEY-COOPMVRXSA-N. The full InChI is InChI=1S/C26H22N4O3/c1-14(2)18-7-5-6-16(4)23(18)28-24-20-13-17(30(32)33)9-11-22(20)29-25(24)27-21-10-8-15(3)12-19(21)26(29)31/h5-14H,1-4H3/b28-24-.
What are the key properties of 2-methyl-6-(2-methyl-6-propan-2-ylphenyl)imino-8-nitroindolo[2,1-b]quinazolin-12-one?
2-methyl-6-(2-methyl-6-propan-2-ylphenyl)imino-8-nitroindolo[2,1-b]quinazolin-12-one has a molecular weight of 438.49 g/mol, XLogP of 5.52, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-(2-methyl-6-propan-2-ylphenyl)imino-8-nitroindolo[2,1-b]quinazolin-12-one is sourced from PubChem (CID 59938902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).