3-[4-[[1-[(2,6-difluorophenyl)methyl]-7-methylindol-6-yl]methoxy]phenyl]butanoic acid

C27H25F2NO3 — CID 90142862

IUPAC3-[4-[[1-[(2,6-difluorophenyl)methyl]-7-methylindol-6-yl]methoxy]phenyl]butanoic acid
SMILESCc1c(COc2ccc(C(C)CC(=O)O)cc2)ccc2ccn(Cc3c(F)cccc3F)c12
InChIInChI=1S/C27H25F2NO3/c1-17(14-26(31)32)19-8-10-22(11-9-19)33-16-21-7-6-20-12-13-30(27(20)18(21)2)15-23-24(28)4-3-5-25(23)29/h3-13,17H,14-16H2,1-2H3,(H,31,32)
InChIKeyYHBLFPUBUVRCGZ-UHFFFAOYSA-N
MW449.50 g/mol
LogP6.43
Rot. Bonds8

About 3-[4-[[1-[(2,6-difluorophenyl)methyl]-7-methylindol-6-yl]methoxy]phenyl]butanoic acid

3-[4-[[1-[(2,6-difluorophenyl)methyl]-7-methylindol-6-yl]methoxy]phenyl]butanoic acid (PubChem CID 90142862) has the molecular formula C27H25F2NO3 and a molecular weight of 449.50 g/mol. Its IUPAC name is 3-[4-[[1-[(2,6-difluorophenyl)methyl]-7-methylindol-6-yl]methoxy]phenyl]butanoic acid.

Molecular Properties

Compound Name3-[4-[[1-[(2,6-difluorophenyl)methyl]-7-methylindol-6-yl]methoxy]phenyl]butanoic acid
PubChem CID90142862
Molecular FormulaC27H25F2NO3
Molecular Weight449.50 g/mol
Exact Mass449.18
IUPAC Name3-[4-[[1-[(2,6-difluorophenyl)methyl]-7-methylindol-6-yl]methoxy]phenyl]butanoic acid
SMILESCc1c(COc2ccc(C(C)CC(=O)O)cc2)ccc2ccn(Cc3c(F)cccc3F)c12
InChIInChI=1S/C27H25F2NO3/c1-17(14-26(31)32)19-8-10-22(11-9-19)33-16-21-7-6-20-12-13-30(27(20)18(21)2)15-23-24(28)4-3-5-25(23)29/h3-13,17H,14-16H2,1-2H3,(H,31,32)
InChIKeyYHBLFPUBUVRCGZ-UHFFFAOYSA-N
XLogP6.43
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.50
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[4-[[1-[(2,6-difluorophenyl)methyl]-7-methylindol-6-yl]methoxy]phenyl]butanoic acid with MolForge

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Related Compounds

3-[4-[[7-methyl-1-[(2-methylphenyl)methyl]indol-6-yl]methoxy]phenyl]hex-4-ynoic acid
CID 144624256
(3S)-3-[4-[[7-methyl-1-[[3-(methylsulfonylmethyl)phenyl]methyl]indol-6-yl]methoxy]phenyl]hex-4-ynoic acid
CID 75201443
3-[4-[(3-fluoro-1-propan-2-ylindazol-4-yl)methoxy]phenyl]butanoic acid
CID 90142952
3-[4-(2-fluorophenoxy)phenyl]butanoic acid
CID 82306805
3-[4-[(1-butyl-3-fluoroindazol-4-yl)methoxy]phenyl]butanoic acid
CID 90142913
3-[4-[[3-(2,6-dimethylphenyl)phenyl]methoxy]phenyl]butanoic acid
CID 51350137
(3S)-3-[4-[[7-methyl-1-(2-methylpropyl)indazol-6-yl]methoxy]phenyl]hex-4-enoic acid
CID 150674301
3-[2-[4-[(2,3-difluorophenyl)methoxy]phenyl]-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]butanoic acid
CID 90307846
3-[4-[(5-methyl-2-phenyltriazol-4-yl)methoxy]phenyl]butanoic acid
CID 70842789
3-[4-(4-phenoxyphenoxy)phenyl]butanoic acid
CID 70842776
3-[4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]butanoic acid
CID 88581379
(3S)-3-[4-[[3-(fluoromethyl)-7-methyl-1-(2-methylpropyl)indazol-6-yl]methoxy]phenyl]hex-4-enoic acid
CID 151491215

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[1-[(2,6-difluorophenyl)methyl]-7-methylindol-6-yl]methoxy]phenyl]butanoic acid?
The IUPAC name of 3-[4-[[1-[(2,6-difluorophenyl)methyl]-7-methylindol-6-yl]methoxy]phenyl]butanoic acid (CID 90142862) is 3-[4-[[1-[(2,6-difluorophenyl)methyl]-7-methylindol-6-yl]methoxy]phenyl]butanoic acid.
What is the SMILES notation for 3-[4-[[1-[(2,6-difluorophenyl)methyl]-7-methylindol-6-yl]methoxy]phenyl]butanoic acid?
The canonical SMILES for 3-[4-[[1-[(2,6-difluorophenyl)methyl]-7-methylindol-6-yl]methoxy]phenyl]butanoic acid is Cc1c(COc2ccc(C(C)CC(=O)O)cc2)ccc2ccn(Cc3c(F)cccc3F)c12.
What is the InChIKey of 3-[4-[[1-[(2,6-difluorophenyl)methyl]-7-methylindol-6-yl]methoxy]phenyl]butanoic acid?
The InChIKey is YHBLFPUBUVRCGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F2NO3/c1-17(14-26(31)32)19-8-10-22(11-9-19)33-16-21-7-6-20-12-13-30(27(20)18(21)2)15-23-24(28)4-3-5-25(23)29/h3-13,17H,14-16H2,1-2H3,(H,31,32).
What are the key properties of 3-[4-[[1-[(2,6-difluorophenyl)methyl]-7-methylindol-6-yl]methoxy]phenyl]butanoic acid?
3-[4-[[1-[(2,6-difluorophenyl)methyl]-7-methylindol-6-yl]methoxy]phenyl]butanoic acid has a molecular weight of 449.50 g/mol, XLogP of 6.43, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[1-[(2,6-difluorophenyl)methyl]-7-methylindol-6-yl]methoxy]phenyl]butanoic acid is sourced from PubChem (CID 90142862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).