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

C53H55F3N6O7 — CID 159552067

IUPAC5-[(1-butanoyl-5-methoxy-2-methylindol-3-yl)methyl]-2-cyclohexyl-4H-pyrazol-3-one;5-[[5-methoxy-1-(4-methoxybenzoyl)-2-methylindol-3-yl]methyl]-2-[4-(trifluoromethyl)phenyl]-4H-pyrazol-3-one
SMILESCCCC(=O)n1c(C)c(CC2=NN(C3CCCCC3)C(=O)C2)c2cc(OC)ccc21.COc1ccc(C(=O)n2c(C)c(CC3=NN(c4ccc(C(F)(F)F)cc4)C(=O)C3)c3cc(OC)ccc32)cc1
InChIInChI=1S/C29H24F3N3O4.C24H31N3O3/c1-17-24(14-20-15-27(36)35(33-20)21-8-6-19(7-9-21)29(30,31)32)25-16-23(39-3)12-13-26(25)34(17)28(37)18-4-10-22(38-2)11-5-18;1-4-8-23(28)26-16(2)20(21-15-19(30-3)11-12-22(21)26)13-17-14-24(29)27(25-17)18-9-6-5-7-10-18/h4-13,16H,14-15H2,1-3H3;11-12,15,18H,4-10,13-14H2,1-3H3
InChIKeyMFNCZWMFQHJGBB-UHFFFAOYSA-N
MW945.05 g/mol
LogP10.87
Rot. Bonds12

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

5-[(1-butanoyl-5-methoxy-2-methylindol-3-yl)methyl]-2-cyclohexyl-4H-pyrazol-3-one;5-[[5-methoxy-1-(4-methoxybenzoyl)-2-methylindol-3-yl]methyl]-2-[4-(trifluoromethyl)phenyl]-4H-pyrazol-3-one (PubChem CID 159552067) has the molecular formula C53H55F3N6O7 and a molecular weight of 945.05 g/mol. Its IUPAC name is 5-[(1-butanoyl-5-methoxy-2-methylindol-3-yl)methyl]-2-cyclohexyl-4H-pyrazol-3-one;5-[[5-methoxy-1-(4-methoxybenzoyl)-2-methylindol-3-yl]methyl]-2-[4-(trifluoromethyl)phenyl]-4H-pyrazol-3-one.

Molecular Properties

Compound Name5-[(1-butanoyl-5-methoxy-2-methylindol-3-yl)methyl]-2-cyclohexyl-4H-pyrazol-3-one;5-[[5-methoxy-1-(4-methoxybenzoyl)-2-methylindol-3-yl]methyl]-2-[4-(trifluoromethyl)phenyl]-4H-pyrazol-3-one
PubChem CID159552067
Molecular FormulaC53H55F3N6O7
Molecular Weight945.05 g/mol
Exact Mass944.41
IUPAC Name5-[(1-butanoyl-5-methoxy-2-methylindol-3-yl)methyl]-2-cyclohexyl-4H-pyrazol-3-one;5-[[5-methoxy-1-(4-methoxybenzoyl)-2-methylindol-3-yl]methyl]-2-[4-(trifluoromethyl)phenyl]-4H-pyrazol-3-one
SMILESCCCC(=O)n1c(C)c(CC2=NN(C3CCCCC3)C(=O)C2)c2cc(OC)ccc21.COc1ccc(C(=O)n2c(C)c(CC3=NN(c4ccc(C(F)(F)F)cc4)C(=O)C3)c3cc(OC)ccc32)cc1
InChIInChI=1S/C29H24F3N3O4.C24H31N3O3/c1-17-24(14-20-15-27(36)35(33-20)21-8-6-19(7-9-21)29(30,31)32)25-16-23(39-3)12-13-26(25)34(17)28(37)18-4-10-22(38-2)11-5-18;1-4-8-23(28)26-16(2)20(21-15-19(30-3)11-12-22(21)26)13-17-14-24(29)27(25-17)18-9-6-5-7-10-18/h4-13,16H,14-15H2,1-3H3;11-12,15,18H,4-10,13-14H2,1-3H3
InChIKeyMFNCZWMFQHJGBB-UHFFFAOYSA-N
XLogP10.87
TPSA137.03 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500945.05
LogP ≤ 510.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze 5-[(1-butanoyl-5-methoxy-2-methylindol-3-yl)methyl]-2-cyclohexyl-4H-pyrazol-3-one;5-[[5-methoxy-1-(4-methoxybenzoyl)-2-methylindol-3-yl]methyl]-2-[4-(trifluoromethyl)phenyl]-4H-pyrazol-3-one with MolForge

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Related Compounds

{3-[1-(4-Methoxy-benzoyl)-2-methyl-5-trifluoromethoxy-1H-indol-3-ylmethyl]-phenoxy}-acetonitrile
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US11891387, Example 26
CID 156863467
(3S)-2-[(4-methoxyphenyl)methyl]-3-[2-(3-methoxyphenyl)-1-methylindol-3-yl]-3H-isoindol-1-one
CID 41100033
5-[[5-methoxy-1-(4-methoxybenzoyl)-2-methylindol-3-yl]methyl]-2-[3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one
CID 18995234
[3-[2-[Benzyl(tert-butyl)amino]ethyl]-5-methoxy-2-methylindol-1-yl]-(4-fluorophenyl)methanone
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CID 21313387
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CID 23288082
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Frequently Asked Questions

What is the IUPAC name of 5-[(1-butanoyl-5-methoxy-2-methylindol-3-yl)methyl]-2-cyclohexyl-4H-pyrazol-3-one;5-[[5-methoxy-1-(4-methoxybenzoyl)-2-methylindol-3-yl]methyl]-2-[4-(trifluoromethyl)phenyl]-4H-pyrazol-3-one?
The IUPAC name of 5-[(1-butanoyl-5-methoxy-2-methylindol-3-yl)methyl]-2-cyclohexyl-4H-pyrazol-3-one;5-[[5-methoxy-1-(4-methoxybenzoyl)-2-methylindol-3-yl]methyl]-2-[4-(trifluoromethyl)phenyl]-4H-pyrazol-3-one (CID 159552067) is 5-[(1-butanoyl-5-methoxy-2-methylindol-3-yl)methyl]-2-cyclohexyl-4H-pyrazol-3-one;5-[[5-methoxy-1-(4-methoxybenzoyl)-2-methylindol-3-yl]methyl]-2-[4-(trifluoromethyl)phenyl]-4H-pyrazol-3-one.
What is the SMILES notation for 5-[(1-butanoyl-5-methoxy-2-methylindol-3-yl)methyl]-2-cyclohexyl-4H-pyrazol-3-one;5-[[5-methoxy-1-(4-methoxybenzoyl)-2-methylindol-3-yl]methyl]-2-[4-(trifluoromethyl)phenyl]-4H-pyrazol-3-one?
The canonical SMILES for 5-[(1-butanoyl-5-methoxy-2-methylindol-3-yl)methyl]-2-cyclohexyl-4H-pyrazol-3-one;5-[[5-methoxy-1-(4-methoxybenzoyl)-2-methylindol-3-yl]methyl]-2-[4-(trifluoromethyl)phenyl]-4H-pyrazol-3-one is CCCC(=O)n1c(C)c(CC2=NN(C3CCCCC3)C(=O)C2)c2cc(OC)ccc21.COc1ccc(C(=O)n2c(C)c(CC3=NN(c4ccc(C(F)(F)F)cc4)C(=O)C3)c3cc(OC)ccc32)cc1.
What is the InChIKey of 5-[(1-butanoyl-5-methoxy-2-methylindol-3-yl)methyl]-2-cyclohexyl-4H-pyrazol-3-one;5-[[5-methoxy-1-(4-methoxybenzoyl)-2-methylindol-3-yl]methyl]-2-[4-(trifluoromethyl)phenyl]-4H-pyrazol-3-one?
The InChIKey is MFNCZWMFQHJGBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24F3N3O4.C24H31N3O3/c1-17-24(14-20-15-27(36)35(33-20)21-8-6-19(7-9-21)29(30,31)32)25-16-23(39-3)12-13-26(25)34(17)28(37)18-4-10-22(38-2)11-5-18;1-4-8-23(28)26-16(2)20(21-15-19(30-3)11-12-22(21)26)13-17-14-24(29)27(25-17)18-9-6-5-7-10-18/h4-13,16H,14-15H2,1-3H3;11-12,15,18H,4-10,13-14H2,1-3H3.
What are the key properties of 5-[(1-butanoyl-5-methoxy-2-methylindol-3-yl)methyl]-2-cyclohexyl-4H-pyrazol-3-one;5-[[5-methoxy-1-(4-methoxybenzoyl)-2-methylindol-3-yl]methyl]-2-[4-(trifluoromethyl)phenyl]-4H-pyrazol-3-one?
5-[(1-butanoyl-5-methoxy-2-methylindol-3-yl)methyl]-2-cyclohexyl-4H-pyrazol-3-one;5-[[5-methoxy-1-(4-methoxybenzoyl)-2-methylindol-3-yl]methyl]-2-[4-(trifluoromethyl)phenyl]-4H-pyrazol-3-one has a molecular weight of 945.05 g/mol, XLogP of 10.87, 12 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1-butanoyl-5-methoxy-2-methylindol-3-yl)methyl]-2-cyclohexyl-4H-pyrazol-3-one;5-[[5-methoxy-1-(4-methoxybenzoyl)-2-methylindol-3-yl]methyl]-2-[4-(trifluoromethyl)phenyl]-4H-pyrazol-3-one is sourced from PubChem (CID 159552067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).