4-[6-fluoro-1-(4-fluoro-3-methoxyphenyl)-4-hydroxy-2-[2-methyl-4-(1,2-oxazol-4-yl)butan-2-yl]indol-3-yl]-2-methoxybenzoic acid

C31H28F2N2O6 — CID 156878944

IUPAC4-[6-fluoro-1-(4-fluoro-3-methoxyphenyl)-4-hydroxy-2-[2-methyl-4-(1,2-oxazol-4-yl)butan-2-yl]indol-3-yl]-2-methoxybenzoic acid
SMILESCOc1cc(-n2c(C(C)(C)CCc3cnoc3)c(-c3ccc(C(=O)O)c(OC)c3)c3c(O)cc(F)cc32)ccc1F
InChIInChI=1S/C31H28F2N2O6/c1-31(2,10-9-17-15-34-41-16-17)29-27(18-5-7-21(30(37)38)25(11-18)39-3)28-23(12-19(32)13-24(28)36)35(29)20-6-8-22(33)26(14-20)40-4/h5-8,11-16,36H,9-10H2,1-4H3,(H,37,38)
InChIKeyCKNYTRUQMLEKIS-UHFFFAOYSA-N
MW562.57 g/mol
LogP6.90
Rot. Bonds9

About 4-[6-fluoro-1-(4-fluoro-3-methoxyphenyl)-4-hydroxy-2-[2-methyl-4-(1,2-oxazol-4-yl)butan-2-yl]indol-3-yl]-2-methoxybenzoic acid

4-[6-fluoro-1-(4-fluoro-3-methoxyphenyl)-4-hydroxy-2-[2-methyl-4-(1,2-oxazol-4-yl)butan-2-yl]indol-3-yl]-2-methoxybenzoic acid (PubChem CID 156878944) has the molecular formula C31H28F2N2O6 and a molecular weight of 562.57 g/mol. Its IUPAC name is 4-[6-fluoro-1-(4-fluoro-3-methoxyphenyl)-4-hydroxy-2-[2-methyl-4-(1,2-oxazol-4-yl)butan-2-yl]indol-3-yl]-2-methoxybenzoic acid.

Molecular Properties

Compound Name4-[6-fluoro-1-(4-fluoro-3-methoxyphenyl)-4-hydroxy-2-[2-methyl-4-(1,2-oxazol-4-yl)butan-2-yl]indol-3-yl]-2-methoxybenzoic acid
PubChem CID156878944
Molecular FormulaC31H28F2N2O6
Molecular Weight562.57 g/mol
Exact Mass562.19
IUPAC Name4-[6-fluoro-1-(4-fluoro-3-methoxyphenyl)-4-hydroxy-2-[2-methyl-4-(1,2-oxazol-4-yl)butan-2-yl]indol-3-yl]-2-methoxybenzoic acid
SMILESCOc1cc(-n2c(C(C)(C)CCc3cnoc3)c(-c3ccc(C(=O)O)c(OC)c3)c3c(O)cc(F)cc32)ccc1F
InChIInChI=1S/C31H28F2N2O6/c1-31(2,10-9-17-15-34-41-16-17)29-27(18-5-7-21(30(37)38)25(11-18)39-3)28-23(12-19(32)13-24(28)36)35(29)20-6-8-22(33)26(14-20)40-4/h5-8,11-16,36H,9-10H2,1-4H3,(H,37,38)
InChIKeyCKNYTRUQMLEKIS-UHFFFAOYSA-N
XLogP6.90
TPSA106.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.57
LogP ≤ 56.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-[6-fluoro-1-(4-fluoro-3-methoxyphenyl)-4-hydroxy-2-[2-methyl-4-(1,3-thiazol-4-yl)butan-2-yl]indol-3-yl]-2-hydroxybenzoic acid
CID 168755222
4-[6-fluoro-1-(4-fluoro-3-methoxyphenyl)-4-hydroxy-2-[2-methyl-4-(1H-1,2,4-triazol-5-yl)butan-2-yl]indol-3-yl]benzoic acid
CID 168755230
4-[2-[1-(cyanomethyl)cyclobutyl]-6-fluoro-1-(4-fluoro-3-methoxyphenyl)-4-hydroxyindol-3-yl]-2-methoxybenzoic acid
CID 156879382
4-[6-fluoro-1-(4-fluoro-5-methoxycyclohexa-1,3-dien-1-yl)-4-hydroxy-2-[2-methyl-4-(1,3,4-thiadiazol-2-yl)butan-2-yl]indol-3-yl]-2-methoxybenzoic acid
CID 156878530
4-[5-fluoro-1-(4-fluoro-3-methoxyphenyl)-4-hydroxy-2-(1-methoxy-2-methylpropan-2-yl)indol-3-yl]-2-(2-methoxypropan-2-yl)benzoic acid
CID 166780232
4-[6-fluoro-1-(3-fluoro-4-methylphenyl)-4-hydroxy-2-(1-methoxy-2-methylpropan-2-yl)indol-3-yl]benzoic acid
CID 156878475
4-[6-fluoro-1-(4-fluoro-3-methylphenyl)-4-hydroxy-2-[2-methyl-4-(methylcarbamoyloxy)butan-2-yl]indol-3-yl]benzoic acid
CID 166780191
4-[5,6-difluoro-1-(4-fluoro-3-methoxyphenyl)-4-hydroxy-2-(2-methyl-1-pyrimidin-2-yloxypropan-2-yl)indol-3-yl]benzoic acid
CID 168755226
4-[6-fluoro-1-(4-fluoro-3-methoxyphenyl)-4-hydroxy-2-(1-methoxybutan-2-yl)indol-3-yl]-2-methoxybenzaldehyde;methanol
CID 156879009
4-[2-(1-cyano-2-methylpropan-2-yl)-5-fluoro-3-(4-fluoro-3-methoxyphenyl)indol-1-yl]benzoic acid
CID 168755196
3-chloro-5-[2-(1-cyano-2-methylpropan-2-yl)-6-fluoro-1-(4-fluoro-3-methylphenyl)-4-hydroxyindol-3-yl]pyridine-2-carboxylic acid
CID 166780117
4-[6-chloro-1-(4-fluoro-3-methoxyphenyl)-4-hydroxy-2-[1-(methoxymethyl)cyclobutyl]indol-3-yl]-2-hydroxybenzoic acid
CID 166780126

Frequently Asked Questions

What is the IUPAC name of 4-[6-fluoro-1-(4-fluoro-3-methoxyphenyl)-4-hydroxy-2-[2-methyl-4-(1,2-oxazol-4-yl)butan-2-yl]indol-3-yl]-2-methoxybenzoic acid?
The IUPAC name of 4-[6-fluoro-1-(4-fluoro-3-methoxyphenyl)-4-hydroxy-2-[2-methyl-4-(1,2-oxazol-4-yl)butan-2-yl]indol-3-yl]-2-methoxybenzoic acid (CID 156878944) is 4-[6-fluoro-1-(4-fluoro-3-methoxyphenyl)-4-hydroxy-2-[2-methyl-4-(1,2-oxazol-4-yl)butan-2-yl]indol-3-yl]-2-methoxybenzoic acid.
What is the SMILES notation for 4-[6-fluoro-1-(4-fluoro-3-methoxyphenyl)-4-hydroxy-2-[2-methyl-4-(1,2-oxazol-4-yl)butan-2-yl]indol-3-yl]-2-methoxybenzoic acid?
The canonical SMILES for 4-[6-fluoro-1-(4-fluoro-3-methoxyphenyl)-4-hydroxy-2-[2-methyl-4-(1,2-oxazol-4-yl)butan-2-yl]indol-3-yl]-2-methoxybenzoic acid is COc1cc(-n2c(C(C)(C)CCc3cnoc3)c(-c3ccc(C(=O)O)c(OC)c3)c3c(O)cc(F)cc32)ccc1F.
What is the InChIKey of 4-[6-fluoro-1-(4-fluoro-3-methoxyphenyl)-4-hydroxy-2-[2-methyl-4-(1,2-oxazol-4-yl)butan-2-yl]indol-3-yl]-2-methoxybenzoic acid?
The InChIKey is CKNYTRUQMLEKIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28F2N2O6/c1-31(2,10-9-17-15-34-41-16-17)29-27(18-5-7-21(30(37)38)25(11-18)39-3)28-23(12-19(32)13-24(28)36)35(29)20-6-8-22(33)26(14-20)40-4/h5-8,11-16,36H,9-10H2,1-4H3,(H,37,38).
What are the key properties of 4-[6-fluoro-1-(4-fluoro-3-methoxyphenyl)-4-hydroxy-2-[2-methyl-4-(1,2-oxazol-4-yl)butan-2-yl]indol-3-yl]-2-methoxybenzoic acid?
4-[6-fluoro-1-(4-fluoro-3-methoxyphenyl)-4-hydroxy-2-[2-methyl-4-(1,2-oxazol-4-yl)butan-2-yl]indol-3-yl]-2-methoxybenzoic acid has a molecular weight of 562.57 g/mol, XLogP of 6.90, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-fluoro-1-(4-fluoro-3-methoxyphenyl)-4-hydroxy-2-[2-methyl-4-(1,2-oxazol-4-yl)butan-2-yl]indol-3-yl]-2-methoxybenzoic acid is sourced from PubChem (CID 156878944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).