4-(3-bromophenyl)-1,6-dimethyl-2,2-diphenylpyrrolo[3,4-b]pyridine-5,7-dione

C27H21BrN2O2 — CID 102529392

IUPAC4-(3-bromophenyl)-1,6-dimethyl-2,2-diphenylpyrrolo[3,4-b]pyridine-5,7-dione
SMILESCN1C(=O)C2=C(C1=O)N(C)C(c1ccccc1)(c1ccccc1)C=C2c1cccc(Br)c1
InChIInChI=1S/C27H21BrN2O2/c1-29-25(31)23-22(18-10-9-15-21(28)16-18)17-27(19-11-5-3-6-12-19,20-13-7-4-8-14-20)30(2)24(23)26(29)32/h3-17H,1-2H3
InChIKeyIOMLPPWQJXUCJA-UHFFFAOYSA-N
MW485.38 g/mol
LogP4.97
Rot. Bonds3

About 4-(3-bromophenyl)-1,6-dimethyl-2,2-diphenylpyrrolo[3,4-b]pyridine-5,7-dione

4-(3-bromophenyl)-1,6-dimethyl-2,2-diphenylpyrrolo[3,4-b]pyridine-5,7-dione (PubChem CID 102529392) has the molecular formula C27H21BrN2O2 and a molecular weight of 485.38 g/mol. Its IUPAC name is 4-(3-bromophenyl)-1,6-dimethyl-2,2-diphenylpyrrolo[3,4-b]pyridine-5,7-dione.

Molecular Properties

Compound Name4-(3-bromophenyl)-1,6-dimethyl-2,2-diphenylpyrrolo[3,4-b]pyridine-5,7-dione
PubChem CID102529392
Molecular FormulaC27H21BrN2O2
Molecular Weight485.38 g/mol
Exact Mass484.08
IUPAC Name4-(3-bromophenyl)-1,6-dimethyl-2,2-diphenylpyrrolo[3,4-b]pyridine-5,7-dione
SMILESCN1C(=O)C2=C(C1=O)N(C)C(c1ccccc1)(c1ccccc1)C=C2c1cccc(Br)c1
InChIInChI=1S/C27H21BrN2O2/c1-29-25(31)23-22(18-10-9-15-21(28)16-18)17-27(19-11-5-3-6-12-19,20-13-7-4-8-14-20)30(2)24(23)26(29)32/h3-17H,1-2H3
InChIKeyIOMLPPWQJXUCJA-UHFFFAOYSA-N
XLogP4.97
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.38
LogP ≤ 54.97
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 4-(3-bromophenyl)-1,6-dimethyl-2,2-diphenylpyrrolo[3,4-b]pyridine-5,7-dione?
The IUPAC name of 4-(3-bromophenyl)-1,6-dimethyl-2,2-diphenylpyrrolo[3,4-b]pyridine-5,7-dione (CID 102529392) is 4-(3-bromophenyl)-1,6-dimethyl-2,2-diphenylpyrrolo[3,4-b]pyridine-5,7-dione.
What is the SMILES notation for 4-(3-bromophenyl)-1,6-dimethyl-2,2-diphenylpyrrolo[3,4-b]pyridine-5,7-dione?
The canonical SMILES for 4-(3-bromophenyl)-1,6-dimethyl-2,2-diphenylpyrrolo[3,4-b]pyridine-5,7-dione is CN1C(=O)C2=C(C1=O)N(C)C(c1ccccc1)(c1ccccc1)C=C2c1cccc(Br)c1.
What is the InChIKey of 4-(3-bromophenyl)-1,6-dimethyl-2,2-diphenylpyrrolo[3,4-b]pyridine-5,7-dione?
The InChIKey is IOMLPPWQJXUCJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21BrN2O2/c1-29-25(31)23-22(18-10-9-15-21(28)16-18)17-27(19-11-5-3-6-12-19,20-13-7-4-8-14-20)30(2)24(23)26(29)32/h3-17H,1-2H3.
What are the key properties of 4-(3-bromophenyl)-1,6-dimethyl-2,2-diphenylpyrrolo[3,4-b]pyridine-5,7-dione?
4-(3-bromophenyl)-1,6-dimethyl-2,2-diphenylpyrrolo[3,4-b]pyridine-5,7-dione has a molecular weight of 485.38 g/mol, XLogP of 4.97, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromophenyl)-1,6-dimethyl-2,2-diphenylpyrrolo[3,4-b]pyridine-5,7-dione is sourced from PubChem (CID 102529392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).