6-bromo-1-[[5-(3-bromophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]methyl]indole-2,3-dione

C24H17Br2N3O2 — CID 119037555

IUPAC6-bromo-1-[[5-(3-bromophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]methyl]indole-2,3-dione
SMILESO=C1C(=O)N(CN2N=C(c3cccc(Br)c3)CC2c2ccccc2)c2cc(Br)ccc21
InChIInChI=1S/C24H17Br2N3O2/c25-17-8-4-7-16(11-17)20-13-21(15-5-2-1-3-6-15)29(27-20)14-28-22-12-18(26)9-10-19(22)23(30)24(28)31/h1-12,21H,13-14H2
InChIKeyRZJVHDQQPIFMHI-UHFFFAOYSA-N
MW539.23 g/mol
LogP5.55
Rot. Bonds4

About 6-bromo-1-[[5-(3-bromophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]methyl]indole-2,3-dione

6-bromo-1-[[5-(3-bromophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]methyl]indole-2,3-dione (PubChem CID 119037555) has the molecular formula C24H17Br2N3O2 and a molecular weight of 539.23 g/mol. Its IUPAC name is 6-bromo-1-[[5-(3-bromophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]methyl]indole-2,3-dione.

Molecular Properties

Compound Name6-bromo-1-[[5-(3-bromophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]methyl]indole-2,3-dione
PubChem CID119037555
Molecular FormulaC24H17Br2N3O2
Molecular Weight539.23 g/mol
Exact Mass536.97
IUPAC Name6-bromo-1-[[5-(3-bromophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]methyl]indole-2,3-dione
SMILESO=C1C(=O)N(CN2N=C(c3cccc(Br)c3)CC2c2ccccc2)c2cc(Br)ccc21
InChIInChI=1S/C24H17Br2N3O2/c25-17-8-4-7-16(11-17)20-13-21(15-5-2-1-3-6-15)29(27-20)14-28-22-12-18(26)9-10-19(22)23(30)24(28)31/h1-12,21H,13-14H2
InChIKeyRZJVHDQQPIFMHI-UHFFFAOYSA-N
XLogP5.55
TPSA52.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.23
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-1-[[5-(3-bromophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]methyl]indole-2,3-dione?
The IUPAC name of 6-bromo-1-[[5-(3-bromophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]methyl]indole-2,3-dione (CID 119037555) is 6-bromo-1-[[5-(3-bromophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]methyl]indole-2,3-dione.
What is the SMILES notation for 6-bromo-1-[[5-(3-bromophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]methyl]indole-2,3-dione?
The canonical SMILES for 6-bromo-1-[[5-(3-bromophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]methyl]indole-2,3-dione is O=C1C(=O)N(CN2N=C(c3cccc(Br)c3)CC2c2ccccc2)c2cc(Br)ccc21.
What is the InChIKey of 6-bromo-1-[[5-(3-bromophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]methyl]indole-2,3-dione?
The InChIKey is RZJVHDQQPIFMHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17Br2N3O2/c25-17-8-4-7-16(11-17)20-13-21(15-5-2-1-3-6-15)29(27-20)14-28-22-12-18(26)9-10-19(22)23(30)24(28)31/h1-12,21H,13-14H2.
What are the key properties of 6-bromo-1-[[5-(3-bromophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]methyl]indole-2,3-dione?
6-bromo-1-[[5-(3-bromophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]methyl]indole-2,3-dione has a molecular weight of 539.23 g/mol, XLogP of 5.55, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-1-[[5-(3-bromophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]methyl]indole-2,3-dione is sourced from PubChem (CID 119037555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).