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

C27H26F3N3O5 — CID 153402676

IUPAC3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]propanoic acid;3-methoxy-1H-indole-2-carboxamide
SMILESCOc1c(C(N)=O)[nH]c2ccccc12.Cc1cc(C(F)(F)F)c(-c2ccc(CCC(=O)O)cc2)c(=O)n1C
InChIInChI=1S/C17H16F3NO3.C10H10N2O2/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;1-14-9-6-4-2-3-5-7(6)12-8(9)10(11)13/h3-4,6-7,9H,5,8H2,1-2H3,(H,22,23);2-5,12H,1H3,(H2,11,13)
InChIKeyZJWQGGFTYGYXTD-UHFFFAOYSA-N
MW529.52 g/mol
LogP4.67
Rot. Bonds6

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

3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]propanoic acid;3-methoxy-1H-indole-2-carboxamide (PubChem CID 153402676) has the molecular formula C27H26F3N3O5 and a molecular weight of 529.52 g/mol. Its IUPAC name is 3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]propanoic acid;3-methoxy-1H-indole-2-carboxamide.

Molecular Properties

Compound Name3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]propanoic acid;3-methoxy-1H-indole-2-carboxamide
PubChem CID153402676
Molecular FormulaC27H26F3N3O5
Molecular Weight529.52 g/mol
Exact Mass529.18
IUPAC Name3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]propanoic acid;3-methoxy-1H-indole-2-carboxamide
SMILESCOc1c(C(N)=O)[nH]c2ccccc12.Cc1cc(C(F)(F)F)c(-c2ccc(CCC(=O)O)cc2)c(=O)n1C
InChIInChI=1S/C17H16F3NO3.C10H10N2O2/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;1-14-9-6-4-2-3-5-7(6)12-8(9)10(11)13/h3-4,6-7,9H,5,8H2,1-2H3,(H,22,23);2-5,12H,1H3,(H2,11,13)
InChIKeyZJWQGGFTYGYXTD-UHFFFAOYSA-N
XLogP4.67
TPSA127.41 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.52
LogP ≤ 54.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-(4-(2-Methoxyphenyl)piperazin-1-yl)butyl)-1H-indole-2-carboxamide
CID 10454026
N-[2-hydroxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1H-indole-2-carboxamide
CID 42626317
1H-indol-2-yl-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 455444
(5-fluoro-1H-indol-2-yl)-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 4912133
[4-(2-methoxyphenyl)piperazin-1-yl](5-methyl-1H-indol-2-yl)methanone
CID 5237834
N-[3-hydroxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1H-indole-2-carboxamide
CID 25141535
5-fluoro-N-[3-hydroxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1H-indole-2-carboxamide
CID 25141538
5-benzamido-6-ethyl-N-[1-(2-hydroxyacetyl)piperidin-4-yl]-1-methyl-3-(2,2,2-trifluoroethoxy)indole-2-carboxamide
CID 68005363
3-{2-[ethyl(4-methoxyphenyl)amino]-2-oxoethyl}-1H-indole-2-carboxylic acid
CID 15988096
Eproxindine
CID 54965
3-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-1H-indole-2-carboxylic acid
CID 5184997
Carbonic acid methyl ester 1-oxo-3-phenyl-2-[(3,3,3-trifluoro-1-isopropyl-2-oxo-propylcarbamoyl)-methyl]-2,9-dihydro-1H-beta-carbolin-8-yl ester
CID 10076039

Frequently Asked Questions

What is the IUPAC name of 3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]propanoic acid;3-methoxy-1H-indole-2-carboxamide?
The IUPAC name of 3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]propanoic acid;3-methoxy-1H-indole-2-carboxamide (CID 153402676) is 3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]propanoic acid;3-methoxy-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-methoxy-1H-indole-2-carboxamide?
The canonical SMILES for 3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]propanoic acid;3-methoxy-1H-indole-2-carboxamide is COc1c(C(N)=O)[nH]c2ccccc12.Cc1cc(C(F)(F)F)c(-c2ccc(CCC(=O)O)cc2)c(=O)n1C.
What is the InChIKey of 3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]propanoic acid;3-methoxy-1H-indole-2-carboxamide?
The InChIKey is ZJWQGGFTYGYXTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3NO3.C10H10N2O2/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;1-14-9-6-4-2-3-5-7(6)12-8(9)10(11)13/h3-4,6-7,9H,5,8H2,1-2H3,(H,22,23);2-5,12H,1H3,(H2,11,13).
What are the key properties of 3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]propanoic acid;3-methoxy-1H-indole-2-carboxamide?
3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]propanoic acid;3-methoxy-1H-indole-2-carboxamide has a molecular weight of 529.52 g/mol, XLogP of 4.67, 6 rotatable bonds, 3 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-methoxy-1H-indole-2-carboxamide is sourced from PubChem (CID 153402676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).