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

C26H23N3O3 — CID 40786079

IUPAC1-[[(3S)-5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]methyl]indole-2,3-dione
SMILESCOc1ccc(C2=NN(CN3C(=O)C(=O)c4ccccc43)[C@H](c3ccc(C)cc3)C2)cc1
InChIInChI=1S/C26H23N3O3/c1-17-7-9-19(10-8-17)24-15-22(18-11-13-20(32-2)14-12-18)27-29(24)16-28-23-6-4-3-5-21(23)25(30)26(28)31/h3-14,24H,15-16H2,1-2H3/t24-/m0/s1
InChIKeySJOUHRXRKLGZGF-DEOSSOPVSA-N
MW425.49 g/mol
LogP4.34
Rot. Bonds5

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

1-[[(3S)-5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]methyl]indole-2,3-dione (PubChem CID 40786079) has the molecular formula C26H23N3O3 and a molecular weight of 425.49 g/mol. Its IUPAC name is 1-[[(3S)-5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]methyl]indole-2,3-dione.

Molecular Properties

Compound Name1-[[(3S)-5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]methyl]indole-2,3-dione
PubChem CID40786079
Molecular FormulaC26H23N3O3
Molecular Weight425.49 g/mol
Exact Mass425.17
IUPAC Name1-[[(3S)-5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]methyl]indole-2,3-dione
SMILESCOc1ccc(C2=NN(CN3C(=O)C(=O)c4ccccc43)[C@H](c3ccc(C)cc3)C2)cc1
InChIInChI=1S/C26H23N3O3/c1-17-7-9-19(10-8-17)24-15-22(18-11-13-20(32-2)14-12-18)27-29(24)16-28-23-6-4-3-5-21(23)25(30)26(28)31/h3-14,24H,15-16H2,1-2H3/t24-/m0/s1
InChIKeySJOUHRXRKLGZGF-DEOSSOPVSA-N
XLogP4.34
TPSA62.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 54.34
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

1-[[(3R)-3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]methyl]indole-2,3-dione
CID 7678137
6-bromo-1-[[(3S)-5-(4-methoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]methyl]indole-2,3-dione
CID 99803066
1-[[(3R)-3,5-bis(4-bromophenyl)-3,4-dihydropyrazol-2-yl]methyl]-5-bromoindole-2,3-dione
CID 99651698
1-[[(3S)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]methyl]indole-2,3-dione
CID 7677451
(3S)-5-(4-methoxyphenyl)-3-(4-methylphenyl)-2-methylsulfonyl-3,4-dihydropyrazole
CID 703928
6-bromo-1-[[5-(3-bromophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]methyl]indole-2,3-dione
CID 119037555
1-[2-[3-(3,4-dimethoxyphenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]indole-2,3-dione
CID 66488561
1-[2-[3,5-bis(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]indole-2,3-dione
CID 66489035
(3R)-3-(4-methoxyphenyl)-5-(4-methylphenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydropyrazole
CID 1022183
[3-(4-methoxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone
CID 3753761
1-[2-[5-(4-bromophenyl)-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]indole-2,3-dione
CID 66488716
1-[(4-methoxyanilino)methyl]indole-2,3-dione
CID 21204155

Frequently Asked Questions

What is the IUPAC name of 1-[[(3S)-5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]methyl]indole-2,3-dione?
The IUPAC name of 1-[[(3S)-5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]methyl]indole-2,3-dione (CID 40786079) is 1-[[(3S)-5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]methyl]indole-2,3-dione.
What is the SMILES notation for 1-[[(3S)-5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]methyl]indole-2,3-dione?
The canonical SMILES for 1-[[(3S)-5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]methyl]indole-2,3-dione is COc1ccc(C2=NN(CN3C(=O)C(=O)c4ccccc43)[C@H](c3ccc(C)cc3)C2)cc1.
What is the InChIKey of 1-[[(3S)-5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]methyl]indole-2,3-dione?
The InChIKey is SJOUHRXRKLGZGF-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H23N3O3/c1-17-7-9-19(10-8-17)24-15-22(18-11-13-20(32-2)14-12-18)27-29(24)16-28-23-6-4-3-5-21(23)25(30)26(28)31/h3-14,24H,15-16H2,1-2H3/t24-/m0/s1.
What are the key properties of 1-[[(3S)-5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]methyl]indole-2,3-dione?
1-[[(3S)-5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]methyl]indole-2,3-dione has a molecular weight of 425.49 g/mol, XLogP of 4.34, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3S)-5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]methyl]indole-2,3-dione is sourced from PubChem (CID 40786079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).