3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]propanoic acid;3-hydroxy-1H-indole-2-carboxamide

C26H24F3N3O5 — CID 153402659

IUPAC3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]propanoic acid;3-hydroxy-1H-indole-2-carboxamide
SMILESCc1cc(C(F)(F)F)c(-c2ccc(CCC(=O)O)cc2)c(=O)n1C.NC(=O)c1[nH]c2ccccc2c1O
InChIInChI=1S/C17H16F3NO3.C9H8N2O2/c1-10-9-13(17(18,19)20)15(16(24)21(10)2)12-6-3-11(4-7-12)5-8-14(22)23;10-9(13)7-8(12)5-3-1-2-4-6(5)11-7/h3-4,6-7,9H,5,8H2,1-2H3,(H,22,23);1-4,11-12H,(H2,10,13)
InChIKeyLDCVMGAOPDJTHW-UHFFFAOYSA-N
MW515.49 g/mol
LogP4.37
Rot. Bonds5

About 3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]propanoic acid;3-hydroxy-1H-indole-2-carboxamide

3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]propanoic acid;3-hydroxy-1H-indole-2-carboxamide (PubChem CID 153402659) has the molecular formula C26H24F3N3O5 and a molecular weight of 515.49 g/mol. Its IUPAC name is 3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]propanoic acid;3-hydroxy-1H-indole-2-carboxamide.

Molecular Properties

Compound Name3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]propanoic acid;3-hydroxy-1H-indole-2-carboxamide
PubChem CID153402659
Molecular FormulaC26H24F3N3O5
Molecular Weight515.49 g/mol
Exact Mass515.17
IUPAC Name3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]propanoic acid;3-hydroxy-1H-indole-2-carboxamide
SMILESCc1cc(C(F)(F)F)c(-c2ccc(CCC(=O)O)cc2)c(=O)n1C.NC(=O)c1[nH]c2ccccc2c1O
InChIInChI=1S/C17H16F3NO3.C9H8N2O2/c1-10-9-13(17(18,19)20)15(16(24)21(10)2)12-6-3-11(4-7-12)5-8-14(22)23;10-9(13)7-8(12)5-3-1-2-4-6(5)11-7/h3-4,6-7,9H,5,8H2,1-2H3,(H,22,23);1-4,11-12H,(H2,10,13)
InChIKeyLDCVMGAOPDJTHW-UHFFFAOYSA-N
XLogP4.37
TPSA138.41 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.49
LogP ≤ 54.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]propanoic acid;3-hydroxy-1H-indole-2-carboxamide with MolForge

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Related Compounds

[4-(4-fluorobenzyl)piperidine-1-yl]-(6-hydroxy-1H-indole-2-yl)-methanone
CID 9903141
(6-hydroxy-1H-indole-2-yl)-[4-(4-methylbenzyl)-piperidine-1-yl]-methanone
CID 16110216
2-(8-Hydroxy-1-oxo-3-phenyl-1,9-dihydro-beta-carbolin-2-yl)-N-(3,3,3-trifluoro-1-isopropyl-2-oxo-propyl)-acetamide
CID 10368099
[4-(3-fluorobenzyl)-piperidine-1-yl]-(6-hydroxy-1H-indole-2-yl)-methanone
CID 16110217
(4-benzylpiperidin-1-yl)(7-hydroxy-1H-indol-2-yl)methanone
CID 16110280
(2S)-2-[[2,3-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]indole-5-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 155533929
(2S)-2-[(6-fluoro-1H-indole-2-carbonyl)amino]-3-(4-hydroxy-3-iodophenyl)propanoic acid
CID 164609417
(2R)-2-[(4-fluoro-1H-indole-2-carbonyl)amino]-3-(4-hydroxy-3-iodophenyl)propanoic acid
CID 164618817
(2S)-2-[(5-fluoro-1H-indole-2-carbonyl)amino]-3-(4-hydroxy-3-iodophenyl)propanoic acid
CID 164620577
(2S)-2-[(7-fluoro-1H-indole-2-carbonyl)amino]-3-(4-hydroxy-3-iodophenyl)propanoic acid
CID 164621948
(2S)-3-(3-fluoro-4-hydroxyphenyl)-2-[(4-fluoro-1H-indole-2-carbonyl)amino]propanoic acid
CID 164624339
(2S)-3-(4-hydroxy-3-iodophenyl)-2-(1H-indole-2-carbonylamino)propanoic acid
CID 164624661

Frequently Asked Questions

What is the IUPAC name of 3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]propanoic acid;3-hydroxy-1H-indole-2-carboxamide?
The IUPAC name of 3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]propanoic acid;3-hydroxy-1H-indole-2-carboxamide (CID 153402659) is 3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]propanoic acid;3-hydroxy-1H-indole-2-carboxamide.
What is the SMILES notation for 3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]propanoic acid;3-hydroxy-1H-indole-2-carboxamide?
The canonical SMILES for 3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]propanoic acid;3-hydroxy-1H-indole-2-carboxamide is Cc1cc(C(F)(F)F)c(-c2ccc(CCC(=O)O)cc2)c(=O)n1C.NC(=O)c1[nH]c2ccccc2c1O.
What is the InChIKey of 3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]propanoic acid;3-hydroxy-1H-indole-2-carboxamide?
The InChIKey is LDCVMGAOPDJTHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3NO3.C9H8N2O2/c1-10-9-13(17(18,19)20)15(16(24)21(10)2)12-6-3-11(4-7-12)5-8-14(22)23;10-9(13)7-8(12)5-3-1-2-4-6(5)11-7/h3-4,6-7,9H,5,8H2,1-2H3,(H,22,23);1-4,11-12H,(H2,10,13).
What are the key properties of 3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]propanoic acid;3-hydroxy-1H-indole-2-carboxamide?
3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]propanoic acid;3-hydroxy-1H-indole-2-carboxamide has a molecular weight of 515.49 g/mol, XLogP of 4.37, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]propanoic acid;3-hydroxy-1H-indole-2-carboxamide is sourced from PubChem (CID 153402659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).