5-[[5-methoxy-1-(4-methoxybenzoyl)-2-methylindol-3-yl]methyl]-2-[3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one

C29H24F3N3O4 — CID 18995234

IUPAC5-[[5-methoxy-1-(4-methoxybenzoyl)-2-methylindol-3-yl]methyl]-2-[3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one
SMILESCOc1ccc(C(=O)n2c(C)c(Cc3cc(=O)n(-c4cccc(C(F)(F)F)c4)[nH]3)c3cc(OC)ccc32)cc1
InChIInChI=1S/C29H24F3N3O4/c1-17-24(14-20-15-27(36)35(33-20)21-6-4-5-19(13-21)29(30,31)32)25-16-23(39-3)11-12-26(25)34(17)28(37)18-7-9-22(38-2)10-8-18/h4-13,15-16,33H,14H2,1-3H3
InChIKeyLAVCCZSGDZLYMI-UHFFFAOYSA-N
MW535.52 g/mol
LogP5.74
Rot. Bonds6

About 5-[[5-methoxy-1-(4-methoxybenzoyl)-2-methylindol-3-yl]methyl]-2-[3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one

5-[[5-methoxy-1-(4-methoxybenzoyl)-2-methylindol-3-yl]methyl]-2-[3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one (PubChem CID 18995234) has the molecular formula C29H24F3N3O4 and a molecular weight of 535.52 g/mol. Its IUPAC name is 5-[[5-methoxy-1-(4-methoxybenzoyl)-2-methylindol-3-yl]methyl]-2-[3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one.

Molecular Properties

Compound Name5-[[5-methoxy-1-(4-methoxybenzoyl)-2-methylindol-3-yl]methyl]-2-[3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one
PubChem CID18995234
Molecular FormulaC29H24F3N3O4
Molecular Weight535.52 g/mol
Exact Mass535.17
IUPAC Name5-[[5-methoxy-1-(4-methoxybenzoyl)-2-methylindol-3-yl]methyl]-2-[3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one
SMILESCOc1ccc(C(=O)n2c(C)c(Cc3cc(=O)n(-c4cccc(C(F)(F)F)c4)[nH]3)c3cc(OC)ccc32)cc1
InChIInChI=1S/C29H24F3N3O4/c1-17-24(14-20-15-27(36)35(33-20)21-6-4-5-19(13-21)29(30,31)32)25-16-23(39-3)11-12-26(25)34(17)28(37)18-7-9-22(38-2)10-8-18/h4-13,15-16,33H,14H2,1-3H3
InChIKeyLAVCCZSGDZLYMI-UHFFFAOYSA-N
XLogP5.74
TPSA78.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.52
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[[5-methoxy-1-(4-methoxybenzoyl)-2-methylindol-3-yl]methyl]-2-[3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one?
The IUPAC name of 5-[[5-methoxy-1-(4-methoxybenzoyl)-2-methylindol-3-yl]methyl]-2-[3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one (CID 18995234) is 5-[[5-methoxy-1-(4-methoxybenzoyl)-2-methylindol-3-yl]methyl]-2-[3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one.
What is the SMILES notation for 5-[[5-methoxy-1-(4-methoxybenzoyl)-2-methylindol-3-yl]methyl]-2-[3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one?
The canonical SMILES for 5-[[5-methoxy-1-(4-methoxybenzoyl)-2-methylindol-3-yl]methyl]-2-[3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one is COc1ccc(C(=O)n2c(C)c(Cc3cc(=O)n(-c4cccc(C(F)(F)F)c4)[nH]3)c3cc(OC)ccc32)cc1.
What is the InChIKey of 5-[[5-methoxy-1-(4-methoxybenzoyl)-2-methylindol-3-yl]methyl]-2-[3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one?
The InChIKey is LAVCCZSGDZLYMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24F3N3O4/c1-17-24(14-20-15-27(36)35(33-20)21-6-4-5-19(13-21)29(30,31)32)25-16-23(39-3)11-12-26(25)34(17)28(37)18-7-9-22(38-2)10-8-18/h4-13,15-16,33H,14H2,1-3H3.
What are the key properties of 5-[[5-methoxy-1-(4-methoxybenzoyl)-2-methylindol-3-yl]methyl]-2-[3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one?
5-[[5-methoxy-1-(4-methoxybenzoyl)-2-methylindol-3-yl]methyl]-2-[3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one has a molecular weight of 535.52 g/mol, XLogP of 5.74, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-methoxy-1-(4-methoxybenzoyl)-2-methylindol-3-yl]methyl]-2-[3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one is sourced from PubChem (CID 18995234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).