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

C25H20BrN3O3 — CID 99803066

IUPAC6-bromo-1-[[(3S)-5-(4-methoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]methyl]indole-2,3-dione
SMILESCOc1ccc(C2=NN(CN3C(=O)C(=O)c4ccc(Br)cc43)[C@H](c3ccccc3)C2)cc1
InChIInChI=1S/C25H20BrN3O3/c1-32-19-10-7-16(8-11-19)21-14-22(17-5-3-2-4-6-17)29(27-21)15-28-23-13-18(26)9-12-20(23)24(30)25(28)31/h2-13,22H,14-15H2,1H3/t22-/m0/s1
InChIKeyQNDDVNLVWAUPTK-QFIPXVFZSA-N
MW490.36 g/mol
LogP4.80
Rot. Bonds5

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

6-bromo-1-[[(3S)-5-(4-methoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]methyl]indole-2,3-dione (PubChem CID 99803066) has the molecular formula C25H20BrN3O3 and a molecular weight of 490.36 g/mol. Its IUPAC name is 6-bromo-1-[[(3S)-5-(4-methoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]methyl]indole-2,3-dione.

Molecular Properties

Compound Name6-bromo-1-[[(3S)-5-(4-methoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]methyl]indole-2,3-dione
PubChem CID99803066
Molecular FormulaC25H20BrN3O3
Molecular Weight490.36 g/mol
Exact Mass489.07
IUPAC Name6-bromo-1-[[(3S)-5-(4-methoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]methyl]indole-2,3-dione
SMILESCOc1ccc(C2=NN(CN3C(=O)C(=O)c4ccc(Br)cc43)[C@H](c3ccccc3)C2)cc1
InChIInChI=1S/C25H20BrN3O3/c1-32-19-10-7-16(8-11-19)21-14-22(17-5-3-2-4-6-17)29(27-21)15-28-23-13-18(26)9-12-20(23)24(30)25(28)31/h2-13,22H,14-15H2,1H3/t22-/m0/s1
InChIKeyQNDDVNLVWAUPTK-QFIPXVFZSA-N
XLogP4.80
TPSA62.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.36
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-bromo-1-[[5-(3-bromophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]methyl]indole-2,3-dione
CID 119037555
1-[[(3S)-5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]methyl]indole-2,3-dione
CID 40786079
1-[[(3R)-3,5-bis(4-bromophenyl)-3,4-dihydropyrazol-2-yl]methyl]-5-bromoindole-2,3-dione
CID 99651698
1-[[(3R)-3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]methyl]indole-2,3-dione
CID 7678137
1-[[(3S)-5-(4-bromophenyl)-3-(2-chlorophenyl)-3,4-dihydropyrazol-2-yl]methyl]indole-2,3-dione
CID 41038477
(4-bromophenyl)-[(3R)-5-(4-methoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]methanone
CID 7233080
1-[2-[5-(4-bromophenyl)-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]indole-2,3-dione
CID 66488716
1-[(3R)-5-(4-bromophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-phenylethanone
CID 27101392
4-[4-[(3R)-5-(4-methoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]phenyl]-2,6-diphenylpyridine
CID 98593755
5-(4-bromophenyl)-3-(4-methoxyphenyl)-2-(4-methylsulfonylphenyl)-3,4-dihydropyrazole
CID 126842562
3-(4-bromophenyl)-2-(3-chlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazole
CID 3290155
[3-(4-bromophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-(4-methoxyphenyl)methanone
CID 71198157

Frequently Asked Questions

What is the IUPAC name of 6-bromo-1-[[(3S)-5-(4-methoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]methyl]indole-2,3-dione?
The IUPAC name of 6-bromo-1-[[(3S)-5-(4-methoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]methyl]indole-2,3-dione (CID 99803066) is 6-bromo-1-[[(3S)-5-(4-methoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]methyl]indole-2,3-dione.
What is the SMILES notation for 6-bromo-1-[[(3S)-5-(4-methoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]methyl]indole-2,3-dione?
The canonical SMILES for 6-bromo-1-[[(3S)-5-(4-methoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]methyl]indole-2,3-dione is COc1ccc(C2=NN(CN3C(=O)C(=O)c4ccc(Br)cc43)[C@H](c3ccccc3)C2)cc1.
What is the InChIKey of 6-bromo-1-[[(3S)-5-(4-methoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]methyl]indole-2,3-dione?
The InChIKey is QNDDVNLVWAUPTK-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H20BrN3O3/c1-32-19-10-7-16(8-11-19)21-14-22(17-5-3-2-4-6-17)29(27-21)15-28-23-13-18(26)9-12-20(23)24(30)25(28)31/h2-13,22H,14-15H2,1H3/t22-/m0/s1.
What are the key properties of 6-bromo-1-[[(3S)-5-(4-methoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]methyl]indole-2,3-dione?
6-bromo-1-[[(3S)-5-(4-methoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]methyl]indole-2,3-dione has a molecular weight of 490.36 g/mol, XLogP of 4.80, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-1-[[(3S)-5-(4-methoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]methyl]indole-2,3-dione is sourced from PubChem (CID 99803066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).