1-[[3-(difluoromethoxy)phenyl]methyl]-3-methyl-2-phenoxyindole-5-carboxylic acid

C24H19F2NO4 — CID 69347165

IUPAC1-[[3-(difluoromethoxy)phenyl]methyl]-3-methyl-2-phenoxyindole-5-carboxylic acid
SMILESCc1c(Oc2ccccc2)n(Cc2cccc(OC(F)F)c2)c2ccc(C(=O)O)cc12
InChIInChI=1S/C24H19F2NO4/c1-15-20-13-17(23(28)29)10-11-21(20)27(22(15)30-18-7-3-2-4-8-18)14-16-6-5-9-19(12-16)31-24(25)26/h2-13,24H,14H2,1H3,(H,28,29)
InChIKeyCOKHCMGFBGSZLJ-UHFFFAOYSA-N
MW423.42 g/mol
LogP6.09
Rot. Bonds7

About 1-[[3-(difluoromethoxy)phenyl]methyl]-3-methyl-2-phenoxyindole-5-carboxylic acid

1-[[3-(difluoromethoxy)phenyl]methyl]-3-methyl-2-phenoxyindole-5-carboxylic acid (PubChem CID 69347165) has the molecular formula C24H19F2NO4 and a molecular weight of 423.42 g/mol. Its IUPAC name is 1-[[3-(difluoromethoxy)phenyl]methyl]-3-methyl-2-phenoxyindole-5-carboxylic acid.

Molecular Properties

Compound Name1-[[3-(difluoromethoxy)phenyl]methyl]-3-methyl-2-phenoxyindole-5-carboxylic acid
PubChem CID69347165
Molecular FormulaC24H19F2NO4
Molecular Weight423.42 g/mol
Exact Mass423.13
IUPAC Name1-[[3-(difluoromethoxy)phenyl]methyl]-3-methyl-2-phenoxyindole-5-carboxylic acid
SMILESCc1c(Oc2ccccc2)n(Cc2cccc(OC(F)F)c2)c2ccc(C(=O)O)cc12
InChIInChI=1S/C24H19F2NO4/c1-15-20-13-17(23(28)29)10-11-21(20)27(22(15)30-18-7-3-2-4-8-18)14-16-6-5-9-19(12-16)31-24(25)26/h2-13,24H,14H2,1H3,(H,28,29)
InChIKeyCOKHCMGFBGSZLJ-UHFFFAOYSA-N
XLogP6.09
TPSA60.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.42
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[[3-[hydroxy(methoxy)methyl]phenyl]methyl]-2,3-dimethylindole-5-carboxylic acid
CID 155061325
2-[3-[[2,3-dimethyl-5-[1-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]indol-1-yl]methyl]phenoxy]propanoic acid
CID 78011291
2-[3-[[5-[(4-tert-butylphenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenoxy]propanoic acid
CID 144948569
1-ethyl-2,3-dimethylindole-5-carboxylic acid
CID 608826
2-[3-[[5-[[(1S)-1-(4-tert-butylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenoxy]propanoic acid
CID 71075261
2-[3-[[2,3-dimethyl-5-[[(1S)-1-(4-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenoxy]propanoic acid
CID 71075615
2-[4-[[2,3-dimethyl-5-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid
CID 71074745
2,3-dimethyl-1-[(3-propan-2-yloxyphenyl)methyl]-N-[(1S)-1-(3-propan-2-ylphenyl)ethyl]indole-5-carboxamide
CID 71109704
9-ethylcarbazole-3-carboxylic acid
CID 4912869
prop-2-enyl 1-[[3-[(2R)-1-methoxy-3-methyl-1-oxobutan-2-yl]oxyphenyl]methyl]-2,3-dimethylindole-5-carboxylate
CID 89273769
1-[[4-(2-carboxyphenyl)phenyl]methyl]-2,3-dimethylindole-5-carboxylic acid
CID 155557717
[4-(1-benzyl-2,3-dimethylindole-5-carbonyl)piperazin-1-yl]-phenylmethanone
CID 1074923

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(difluoromethoxy)phenyl]methyl]-3-methyl-2-phenoxyindole-5-carboxylic acid?
The IUPAC name of 1-[[3-(difluoromethoxy)phenyl]methyl]-3-methyl-2-phenoxyindole-5-carboxylic acid (CID 69347165) is 1-[[3-(difluoromethoxy)phenyl]methyl]-3-methyl-2-phenoxyindole-5-carboxylic acid.
What is the SMILES notation for 1-[[3-(difluoromethoxy)phenyl]methyl]-3-methyl-2-phenoxyindole-5-carboxylic acid?
The canonical SMILES for 1-[[3-(difluoromethoxy)phenyl]methyl]-3-methyl-2-phenoxyindole-5-carboxylic acid is Cc1c(Oc2ccccc2)n(Cc2cccc(OC(F)F)c2)c2ccc(C(=O)O)cc12.
What is the InChIKey of 1-[[3-(difluoromethoxy)phenyl]methyl]-3-methyl-2-phenoxyindole-5-carboxylic acid?
The InChIKey is COKHCMGFBGSZLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F2NO4/c1-15-20-13-17(23(28)29)10-11-21(20)27(22(15)30-18-7-3-2-4-8-18)14-16-6-5-9-19(12-16)31-24(25)26/h2-13,24H,14H2,1H3,(H,28,29).
What are the key properties of 1-[[3-(difluoromethoxy)phenyl]methyl]-3-methyl-2-phenoxyindole-5-carboxylic acid?
1-[[3-(difluoromethoxy)phenyl]methyl]-3-methyl-2-phenoxyindole-5-carboxylic acid has a molecular weight of 423.42 g/mol, XLogP of 6.09, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(difluoromethoxy)phenyl]methyl]-3-methyl-2-phenoxyindole-5-carboxylic acid is sourced from PubChem (CID 69347165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).