2-[3,5-dichloro-4-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]-2-oxo-1-pyridinyl]propanoic acid

C20H17Cl2F3N2O3 — CID 175859441

IUPAC2-[3,5-dichloro-4-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]-2-oxo-1-pyridinyl]propanoic acid
SMILESCc1cc(C(F)(F)F)cc2c1cc(Cc1c(Cl)cn(C(C)C(=O)O)c(=O)c1Cl)n2C
InChIInChI=1S/C20H17Cl2F3N2O3/c1-9-4-11(20(23,24)25)5-16-13(9)6-12(26(16)3)7-14-15(21)8-27(10(2)19(29)30)18(28)17(14)22/h4-6,8,10H,7H2,1-3H3,(H,29,30)
InChIKeyBISFBJWKPDXHNN-UHFFFAOYSA-N
MW461.27 g/mol
LogP5.21
Rot. Bonds4

About 2-[3,5-dichloro-4-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]-2-oxo-1-pyridinyl]propanoic acid

2-[3,5-dichloro-4-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]-2-oxo-1-pyridinyl]propanoic acid (PubChem CID 175859441) has the molecular formula C20H17Cl2F3N2O3 and a molecular weight of 461.27 g/mol. Its IUPAC name is 2-[3,5-dichloro-4-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]-2-oxo-1-pyridinyl]propanoic acid.

Molecular Properties

Compound Name2-[3,5-dichloro-4-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]-2-oxo-1-pyridinyl]propanoic acid
PubChem CID175859441
Molecular FormulaC20H17Cl2F3N2O3
Molecular Weight461.27 g/mol
Exact Mass460.06
IUPAC Name2-[3,5-dichloro-4-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]-2-oxo-1-pyridinyl]propanoic acid
SMILESCc1cc(C(F)(F)F)cc2c1cc(Cc1c(Cl)cn(C(C)C(=O)O)c(=O)c1Cl)n2C
InChIInChI=1S/C20H17Cl2F3N2O3/c1-9-4-11(20(23,24)25)5-16-13(9)6-12(26(16)3)7-14-15(21)8-27(10(2)19(29)30)18(28)17(14)22/h4-6,8,10H,7H2,1-3H3,(H,29,30)
InChIKeyBISFBJWKPDXHNN-UHFFFAOYSA-N
XLogP5.21
TPSA64.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.27
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]phenyl]-(3,3-dimethylazetidin-1-yl)methanone
CID 146493803
3,5-dichloro-4-[[6-(1,1-difluoroethyl)-1,4-dimethylindol-2-yl]methyl]pyridine-2-carboxylic acid
CID 145206684
3-[1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]benzoyl]piperidin-4-yl]butan-2-one
CID 158667689
3-[4-[[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]phenyl]methyl]piperazin-1-yl]cyclobutane-1-carboxylic acid
CID 172755238
4,6-dichloro-5-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]pyridine-3-carbaldehyde
CID 146493665
3-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]phenoxy]cyclobutane-1-carboxylate
CID 154501026
1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]benzoyl]-3,6-dihydro-2H-pyridine-3-carboxylic acid
CID 146494254
1-[1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]benzoyl]-3,3-difluoropiperidin-4-yl]ethanone
CID 161446437
1-[1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]benzoyl]-3-fluoropiperidin-4-yl]ethanone
CID 158087129
[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]phenyl]-[4-[hydroxy(methoxy)methyl]-2-azabicyclo[2.2.0]hexan-2-yl]methanone
CID 162613850
2,4-dichloro-3-[(1,4-dimethyl-6-nitrosoindol-2-yl)methyl]benzoic acid
CID 146494487
1-[2,4-dichloro-3-[[6-(1,1-difluoroprop-2-enyl)-1,4-dimethylindol-2-yl]methyl]benzoyl]-4-methylpiperidine-4-carboxylic acid
CID 145206433

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dichloro-4-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]-2-oxo-1-pyridinyl]propanoic acid?
The IUPAC name of 2-[3,5-dichloro-4-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]-2-oxo-1-pyridinyl]propanoic acid (CID 175859441) is 2-[3,5-dichloro-4-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]-2-oxo-1-pyridinyl]propanoic acid.
What is the SMILES notation for 2-[3,5-dichloro-4-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]-2-oxo-1-pyridinyl]propanoic acid?
The canonical SMILES for 2-[3,5-dichloro-4-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]-2-oxo-1-pyridinyl]propanoic acid is Cc1cc(C(F)(F)F)cc2c1cc(Cc1c(Cl)cn(C(C)C(=O)O)c(=O)c1Cl)n2C.
What is the InChIKey of 2-[3,5-dichloro-4-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]-2-oxo-1-pyridinyl]propanoic acid?
The InChIKey is BISFBJWKPDXHNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Cl2F3N2O3/c1-9-4-11(20(23,24)25)5-16-13(9)6-12(26(16)3)7-14-15(21)8-27(10(2)19(29)30)18(28)17(14)22/h4-6,8,10H,7H2,1-3H3,(H,29,30).
What are the key properties of 2-[3,5-dichloro-4-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]-2-oxo-1-pyridinyl]propanoic acid?
2-[3,5-dichloro-4-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]-2-oxo-1-pyridinyl]propanoic acid has a molecular weight of 461.27 g/mol, XLogP of 5.21, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dichloro-4-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]-2-oxo-1-pyridinyl]propanoic acid is sourced from PubChem (CID 175859441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).