1-[(2-fluoro-3-methylphenyl)methyl]-3-(6-oxocyclohexa-1,3-dien-1-yl)-5-(trifluoromethyl)indole-2-carboxylic acid

C24H17F4NO3 — CID 58240884

IUPAC1-[(2-fluoro-3-methylphenyl)methyl]-3-(6-oxocyclohexa-1,3-dien-1-yl)-5-(trifluoromethyl)indole-2-carboxylic acid
SMILESCc1cccc(Cn2c(C(=O)O)c(C3=CC=CCC3=O)c3cc(C(F)(F)F)ccc32)c1F
InChIInChI=1S/C24H17F4NO3/c1-13-5-4-6-14(21(13)25)12-29-18-10-9-15(24(26,27)28)11-17(18)20(22(29)23(31)32)16-7-2-3-8-19(16)30/h2-7,9-11H,8,12H2,1H3,(H,31,32)
InChIKeyNBPAACJLHFXPPD-UHFFFAOYSA-N
MW443.40 g/mol
LogP5.77
Rot. Bonds4

About 1-[(2-fluoro-3-methylphenyl)methyl]-3-(6-oxocyclohexa-1,3-dien-1-yl)-5-(trifluoromethyl)indole-2-carboxylic acid

1-[(2-fluoro-3-methylphenyl)methyl]-3-(6-oxocyclohexa-1,3-dien-1-yl)-5-(trifluoromethyl)indole-2-carboxylic acid (PubChem CID 58240884) has the molecular formula C24H17F4NO3 and a molecular weight of 443.40 g/mol. Its IUPAC name is 1-[(2-fluoro-3-methylphenyl)methyl]-3-(6-oxocyclohexa-1,3-dien-1-yl)-5-(trifluoromethyl)indole-2-carboxylic acid.

Molecular Properties

Compound Name1-[(2-fluoro-3-methylphenyl)methyl]-3-(6-oxocyclohexa-1,3-dien-1-yl)-5-(trifluoromethyl)indole-2-carboxylic acid
PubChem CID58240884
Molecular FormulaC24H17F4NO3
Molecular Weight443.40 g/mol
Exact Mass443.11
IUPAC Name1-[(2-fluoro-3-methylphenyl)methyl]-3-(6-oxocyclohexa-1,3-dien-1-yl)-5-(trifluoromethyl)indole-2-carboxylic acid
SMILESCc1cccc(Cn2c(C(=O)O)c(C3=CC=CCC3=O)c3cc(C(F)(F)F)ccc32)c1F
InChIInChI=1S/C24H17F4NO3/c1-13-5-4-6-14(21(13)25)12-29-18-10-9-15(24(26,27)28)11-17(18)20(22(29)23(31)32)16-7-2-3-8-19(16)30/h2-7,9-11H,8,12H2,1H3,(H,31,32)
InChIKeyNBPAACJLHFXPPD-UHFFFAOYSA-N
XLogP5.77
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.40
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-chloro-1-[(2,3-difluorophenyl)methyl]-N-methylsulfonyl-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxamide
CID 58132789
1-[(4-amino-5-carbamoyl-2-fluorophenyl)methyl]-6-fluoro-5-methyl-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxylic acid
CID 58240851
1-[(2-chloro-7-fluoroquinolin-3-yl)methyl]-6-fluoro-5-methyl-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxylic acid
CID 58241007
1-[(2-fluoro-3-methylphenyl)methyl]-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid
CID 58240990
5-chloro-1-[(2-methylquinolin-6-yl)methyl]-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxylic acid
CID 58240902
1-[(6-chloro-1H-indazol-5-yl)methyl]-6-fluoro-5-methyl-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxylic acid
CID 58240864
6-fluoro-1-[(2-fluoro-3-methylphenyl)methyl]-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid
CID 25225834
2-[2-acetyl-6-chloro-1-[(2-chloroquinolin-3-yl)methyl]-5-methylindol-3-yl]cyclohexa-2,4-dien-1-one;3-[2-acetyl-1-[(2-chloroquinolin-3-yl)methyl]-6-fluoro-5-methylindol-3-yl]-1H-pyridin-2-one;3-[2-acetyl-1-[(2-chloroquinolin-3-yl)methyl]-5-(trifluoromethyl)indol-3-yl]-1H-pyridin-2-one;3-[2-acetyl-1-[(2-fluoro-5-nitrophenyl)methyl]-5-(trifluoromethyl)indol-3-yl]-1H-pyridin-2-one
CID 160709329
N-cyclopropylsulfonyl-1-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-5-methyl-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxamide
CID 58132595
N-benzylsulfonyl-5-chloro-1-[(2,5-difluorophenyl)methyl]-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxamide;methane
CID 162260721
1-[[3-(methanesulfonamido)phenyl]methyl]-N-methylsulfonyl-3-(6-oxocyclohexa-1,3-dien-1-yl)-5-(trifluoromethoxy)indole-2-carboxamide
CID 58132478
3-(2-oxo-1H-pyridin-3-yl)-1-[(2-oxo-1H-quinolin-3-yl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid
CID 162561730

Frequently Asked Questions

What is the IUPAC name of 1-[(2-fluoro-3-methylphenyl)methyl]-3-(6-oxocyclohexa-1,3-dien-1-yl)-5-(trifluoromethyl)indole-2-carboxylic acid?
The IUPAC name of 1-[(2-fluoro-3-methylphenyl)methyl]-3-(6-oxocyclohexa-1,3-dien-1-yl)-5-(trifluoromethyl)indole-2-carboxylic acid (CID 58240884) is 1-[(2-fluoro-3-methylphenyl)methyl]-3-(6-oxocyclohexa-1,3-dien-1-yl)-5-(trifluoromethyl)indole-2-carboxylic acid.
What is the SMILES notation for 1-[(2-fluoro-3-methylphenyl)methyl]-3-(6-oxocyclohexa-1,3-dien-1-yl)-5-(trifluoromethyl)indole-2-carboxylic acid?
The canonical SMILES for 1-[(2-fluoro-3-methylphenyl)methyl]-3-(6-oxocyclohexa-1,3-dien-1-yl)-5-(trifluoromethyl)indole-2-carboxylic acid is Cc1cccc(Cn2c(C(=O)O)c(C3=CC=CCC3=O)c3cc(C(F)(F)F)ccc32)c1F.
What is the InChIKey of 1-[(2-fluoro-3-methylphenyl)methyl]-3-(6-oxocyclohexa-1,3-dien-1-yl)-5-(trifluoromethyl)indole-2-carboxylic acid?
The InChIKey is NBPAACJLHFXPPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F4NO3/c1-13-5-4-6-14(21(13)25)12-29-18-10-9-15(24(26,27)28)11-17(18)20(22(29)23(31)32)16-7-2-3-8-19(16)30/h2-7,9-11H,8,12H2,1H3,(H,31,32).
What are the key properties of 1-[(2-fluoro-3-methylphenyl)methyl]-3-(6-oxocyclohexa-1,3-dien-1-yl)-5-(trifluoromethyl)indole-2-carboxylic acid?
1-[(2-fluoro-3-methylphenyl)methyl]-3-(6-oxocyclohexa-1,3-dien-1-yl)-5-(trifluoromethyl)indole-2-carboxylic acid has a molecular weight of 443.40 g/mol, XLogP of 5.77, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-fluoro-3-methylphenyl)methyl]-3-(6-oxocyclohexa-1,3-dien-1-yl)-5-(trifluoromethyl)indole-2-carboxylic acid is sourced from PubChem (CID 58240884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).