4-methoxy-6-methyl-3-[3-[2-methyl-1-[1-[2-(trifluoromethyl)-4-pyridinyl]ethyl]indol-3-yl]-3-oxopropyl]-1H-pyridin-2-one;2-methyl-1-[1-[2-(trifluoromethyl)-4-pyridinyl]ethyl]indole-3-carboxylic acid

C45H41F6N5O5 — CID 160708776

IUPAC4-methoxy-6-methyl-3-[3-[2-methyl-1-[1-[2-(trifluoromethyl)-4-pyridinyl]ethyl]indol-3-yl]-3-oxopropyl]-1H-pyridin-2-one;2-methyl-1-[1-[2-(trifluoromethyl)-4-pyridinyl]ethyl]indole-3-carboxylic acid
SMILESCOc1cc(C)[nH]c(=O)c1CCC(=O)c1c(C)n(C(C)c2ccnc(C(F)(F)F)c2)c2ccccc12.Cc1c(C(=O)O)c2ccccc2n1C(C)c1ccnc(C(F)(F)F)c1
InChIInChI=1S/C27H26F3N3O3.C18H15F3N2O2/c1-15-13-23(36-4)20(26(35)32-15)9-10-22(34)25-17(3)33(21-8-6-5-7-19(21)25)16(2)18-11-12-31-24(14-18)27(28,29)30;1-10(12-7-8-22-15(9-12)18(19,20)21)23-11(2)16(17(24)25)13-5-3-4-6-14(13)23/h5-8,11-14,16H,9-10H2,1-4H3,(H,32,35);3-10H,1-2H3,(H,24,25)
InChIKeyRROPPUAMLPDWFK-UHFFFAOYSA-N
MW845.84 g/mol
LogP10.46
Rot. Bonds10

About 4-methoxy-6-methyl-3-[3-[2-methyl-1-[1-[2-(trifluoromethyl)-4-pyridinyl]ethyl]indol-3-yl]-3-oxopropyl]-1H-pyridin-2-one;2-methyl-1-[1-[2-(trifluoromethyl)-4-pyridinyl]ethyl]indole-3-carboxylic acid

4-methoxy-6-methyl-3-[3-[2-methyl-1-[1-[2-(trifluoromethyl)-4-pyridinyl]ethyl]indol-3-yl]-3-oxopropyl]-1H-pyridin-2-one;2-methyl-1-[1-[2-(trifluoromethyl)-4-pyridinyl]ethyl]indole-3-carboxylic acid (PubChem CID 160708776) has the molecular formula C45H41F6N5O5 and a molecular weight of 845.84 g/mol. Its IUPAC name is 4-methoxy-6-methyl-3-[3-[2-methyl-1-[1-[2-(trifluoromethyl)-4-pyridinyl]ethyl]indol-3-yl]-3-oxopropyl]-1H-pyridin-2-one;2-methyl-1-[1-[2-(trifluoromethyl)-4-pyridinyl]ethyl]indole-3-carboxylic acid.

Molecular Properties

Compound Name4-methoxy-6-methyl-3-[3-[2-methyl-1-[1-[2-(trifluoromethyl)-4-pyridinyl]ethyl]indol-3-yl]-3-oxopropyl]-1H-pyridin-2-one;2-methyl-1-[1-[2-(trifluoromethyl)-4-pyridinyl]ethyl]indole-3-carboxylic acid
PubChem CID160708776
Molecular FormulaC45H41F6N5O5
Molecular Weight845.84 g/mol
Exact Mass845.30
IUPAC Name4-methoxy-6-methyl-3-[3-[2-methyl-1-[1-[2-(trifluoromethyl)-4-pyridinyl]ethyl]indol-3-yl]-3-oxopropyl]-1H-pyridin-2-one;2-methyl-1-[1-[2-(trifluoromethyl)-4-pyridinyl]ethyl]indole-3-carboxylic acid
SMILESCOc1cc(C)[nH]c(=O)c1CCC(=O)c1c(C)n(C(C)c2ccnc(C(F)(F)F)c2)c2ccccc12.Cc1c(C(=O)O)c2ccccc2n1C(C)c1ccnc(C(F)(F)F)c1
InChIInChI=1S/C27H26F3N3O3.C18H15F3N2O2/c1-15-13-23(36-4)20(26(35)32-15)9-10-22(34)25-17(3)33(21-8-6-5-7-19(21)25)16(2)18-11-12-31-24(14-18)27(28,29)30;1-10(12-7-8-22-15(9-12)18(19,20)21)23-11(2)16(17(24)25)13-5-3-4-6-14(13)23/h5-8,11-14,16H,9-10H2,1-4H3,(H,32,35);3-10H,1-2H3,(H,24,25)
InChIKeyRROPPUAMLPDWFK-UHFFFAOYSA-N
XLogP10.46
TPSA132.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500845.84
LogP ≤ 510.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-methoxy-6-methyl-3-[3-[2-methyl-1-[1-[2-(trifluoromethyl)-4-pyridinyl]ethyl]indol-3-yl]-3-oxopropyl]-1H-pyridin-2-one;2-methyl-1-[1-[2-(trifluoromethyl)-4-pyridinyl]ethyl]indole-3-carboxylic acid with MolForge

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Related Compounds

methyl 4-[(3E)-3-[hydroxy(pyridin-4-yl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]-4,5-dioxopyrrolidin-2-yl]benzoate
CID 73335891
methyl 3-[2-[3-[4-[3-[[2-(6-methoxycarbonyl-1H-indol-3-yl)-2-oxoacetyl]amino]propylamino]butylamino]propylamino]-2-oxoacetyl]-1H-indole-6-carboxylate;bis(2,2,2-trifluoroacetic acid)
CID 155533147
methyl 4-[(3E)-1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-3-[hydroxy(pyridin-3-yl)methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate
CID 73336090
[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl] 1-(2,2,2-trifluoroethyl)indole-3-carboxylate;2,2,2-trifluoroacetic acid
CID 118436473
8-Azabicyclo[3.2.1]octan-3-yl 1-(2,2,2-trifluoroethyl)indole-3-carboxylate;2,2,2-trifluoroacetic acid
CID 118436476
Methyl 4-(1-(2-(1H-indol-3-yl)ethyl)-4-hydroxy-3-isonicotinoyl-5-oxo-2,5-dihydro-1H-pyrrol-2-yl)benzoate
CID 131743103
Bis(methyl 1-[(3-carbamimidoylphenyl)methyl]-2-[(1-methylpyridin-1-ium-4-yl)methylcarbamoyl]indole-3-carboxylate);bis(2,2,2-trifluoroacetate)
CID 139902836
4-methoxy-6-methyl-3-[3-[2-methyl-1-[(1R)-1-[1-[[2-(trifluoromethyl)-4-pyridinyl]methyl]piperidin-4-yl]ethyl]indol-3-yl]-3-oxopropyl]-1H-pyridin-2-one
CID 148376388
methyl 4-[1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-3-[hydroxy(pyridin-3-yl)methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate
CID 153274902
methyl 2-methyl-1-[(1R)-1-piperidin-4-ylethyl]indole-3-carboxylate;methyl 2-methyl-1-[(1R)-1-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]ethyl]indole-3-carboxylate;1,1,1-trifluoro-3-iodopropane
CID 157109998
3-[3-[1-[(1R)-1-[1-[(3-fluoro-4-pyridinyl)methyl]piperidin-4-yl]ethyl]-2-methylindol-3-yl]-3-oxopropyl]-4-methoxy-6-methyl-1H-pyridin-2-one
CID 157193022
Methyl 2-methyl-1-[1-[1-methyl-2-(trifluoromethyl)piperidin-4-yl]ethyl]indole-3-carboxylate;2-methyl-1-[1-[1-methyl-2-(trifluoromethyl)piperidin-4-yl]ethyl]indole-3-carboxylic acid
CID 157399393

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-6-methyl-3-[3-[2-methyl-1-[1-[2-(trifluoromethyl)-4-pyridinyl]ethyl]indol-3-yl]-3-oxopropyl]-1H-pyridin-2-one;2-methyl-1-[1-[2-(trifluoromethyl)-4-pyridinyl]ethyl]indole-3-carboxylic acid?
The IUPAC name of 4-methoxy-6-methyl-3-[3-[2-methyl-1-[1-[2-(trifluoromethyl)-4-pyridinyl]ethyl]indol-3-yl]-3-oxopropyl]-1H-pyridin-2-one;2-methyl-1-[1-[2-(trifluoromethyl)-4-pyridinyl]ethyl]indole-3-carboxylic acid (CID 160708776) is 4-methoxy-6-methyl-3-[3-[2-methyl-1-[1-[2-(trifluoromethyl)-4-pyridinyl]ethyl]indol-3-yl]-3-oxopropyl]-1H-pyridin-2-one;2-methyl-1-[1-[2-(trifluoromethyl)-4-pyridinyl]ethyl]indole-3-carboxylic acid.
What is the SMILES notation for 4-methoxy-6-methyl-3-[3-[2-methyl-1-[1-[2-(trifluoromethyl)-4-pyridinyl]ethyl]indol-3-yl]-3-oxopropyl]-1H-pyridin-2-one;2-methyl-1-[1-[2-(trifluoromethyl)-4-pyridinyl]ethyl]indole-3-carboxylic acid?
The canonical SMILES for 4-methoxy-6-methyl-3-[3-[2-methyl-1-[1-[2-(trifluoromethyl)-4-pyridinyl]ethyl]indol-3-yl]-3-oxopropyl]-1H-pyridin-2-one;2-methyl-1-[1-[2-(trifluoromethyl)-4-pyridinyl]ethyl]indole-3-carboxylic acid is COc1cc(C)[nH]c(=O)c1CCC(=O)c1c(C)n(C(C)c2ccnc(C(F)(F)F)c2)c2ccccc12.Cc1c(C(=O)O)c2ccccc2n1C(C)c1ccnc(C(F)(F)F)c1.
What is the InChIKey of 4-methoxy-6-methyl-3-[3-[2-methyl-1-[1-[2-(trifluoromethyl)-4-pyridinyl]ethyl]indol-3-yl]-3-oxopropyl]-1H-pyridin-2-one;2-methyl-1-[1-[2-(trifluoromethyl)-4-pyridinyl]ethyl]indole-3-carboxylic acid?
The InChIKey is RROPPUAMLPDWFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3N3O3.C18H15F3N2O2/c1-15-13-23(36-4)20(26(35)32-15)9-10-22(34)25-17(3)33(21-8-6-5-7-19(21)25)16(2)18-11-12-31-24(14-18)27(28,29)30;1-10(12-7-8-22-15(9-12)18(19,20)21)23-11(2)16(17(24)25)13-5-3-4-6-14(13)23/h5-8,11-14,16H,9-10H2,1-4H3,(H,32,35);3-10H,1-2H3,(H,24,25).
What are the key properties of 4-methoxy-6-methyl-3-[3-[2-methyl-1-[1-[2-(trifluoromethyl)-4-pyridinyl]ethyl]indol-3-yl]-3-oxopropyl]-1H-pyridin-2-one;2-methyl-1-[1-[2-(trifluoromethyl)-4-pyridinyl]ethyl]indole-3-carboxylic acid?
4-methoxy-6-methyl-3-[3-[2-methyl-1-[1-[2-(trifluoromethyl)-4-pyridinyl]ethyl]indol-3-yl]-3-oxopropyl]-1H-pyridin-2-one;2-methyl-1-[1-[2-(trifluoromethyl)-4-pyridinyl]ethyl]indole-3-carboxylic acid has a molecular weight of 845.84 g/mol, XLogP of 10.46, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-6-methyl-3-[3-[2-methyl-1-[1-[2-(trifluoromethyl)-4-pyridinyl]ethyl]indol-3-yl]-3-oxopropyl]-1H-pyridin-2-one;2-methyl-1-[1-[2-(trifluoromethyl)-4-pyridinyl]ethyl]indole-3-carboxylic acid is sourced from PubChem (CID 160708776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).