4-[1-(3,4-difluorophenyl)-6-fluoro-4-hydroxy-2-[(3S)-oxan-3-yl]indol-3-yl]-2,3-dimethylcyclohexa-1,5-diene-1-carboxylic acid

C28H26F3NO4 — CID 156878279

IUPAC4-[1-(3,4-difluorophenyl)-6-fluoro-4-hydroxy-2-[(3S)-oxan-3-yl]indol-3-yl]-2,3-dimethylcyclohexa-1,5-diene-1-carboxylic acid
SMILESCC1=C(C(=O)O)C=CC(c2c([C@@H]3CCCOC3)n(-c3ccc(F)c(F)c3)c3cc(F)cc(O)c23)C1C
InChIInChI=1S/C28H26F3NO4/c1-14-15(2)20(28(34)35)7-6-19(14)25-26-23(10-17(29)11-24(26)33)32(18-5-8-21(30)22(31)12-18)27(25)16-4-3-9-36-13-16/h5-8,10-12,14,16,19,33H,3-4,9,13H2,1-2H3,(H,34,35)/t14?,16-,19?/m1/s1
InChIKeyZGVBUGNAZGVMQN-NLGTXKQRSA-N
MW497.51 g/mol
LogP6.34
Rot. Bonds4

About 4-[1-(3,4-difluorophenyl)-6-fluoro-4-hydroxy-2-[(3S)-oxan-3-yl]indol-3-yl]-2,3-dimethylcyclohexa-1,5-diene-1-carboxylic acid

4-[1-(3,4-difluorophenyl)-6-fluoro-4-hydroxy-2-[(3S)-oxan-3-yl]indol-3-yl]-2,3-dimethylcyclohexa-1,5-diene-1-carboxylic acid (PubChem CID 156878279) has the molecular formula C28H26F3NO4 and a molecular weight of 497.51 g/mol. Its IUPAC name is 4-[1-(3,4-difluorophenyl)-6-fluoro-4-hydroxy-2-[(3S)-oxan-3-yl]indol-3-yl]-2,3-dimethylcyclohexa-1,5-diene-1-carboxylic acid.

Molecular Properties

Compound Name4-[1-(3,4-difluorophenyl)-6-fluoro-4-hydroxy-2-[(3S)-oxan-3-yl]indol-3-yl]-2,3-dimethylcyclohexa-1,5-diene-1-carboxylic acid
PubChem CID156878279
Molecular FormulaC28H26F3NO4
Molecular Weight497.51 g/mol
Exact Mass497.18
IUPAC Name4-[1-(3,4-difluorophenyl)-6-fluoro-4-hydroxy-2-[(3S)-oxan-3-yl]indol-3-yl]-2,3-dimethylcyclohexa-1,5-diene-1-carboxylic acid
SMILESCC1=C(C(=O)O)C=CC(c2c([C@@H]3CCCOC3)n(-c3ccc(F)c(F)c3)c3cc(F)cc(O)c23)C1C
InChIInChI=1S/C28H26F3NO4/c1-14-15(2)20(28(34)35)7-6-19(14)25-26-23(10-17(29)11-24(26)33)32(18-5-8-21(30)22(31)12-18)27(25)16-4-3-9-36-13-16/h5-8,10-12,14,16,19,33H,3-4,9,13H2,1-2H3,(H,34,35)/t14?,16-,19?/m1/s1
InChIKeyZGVBUGNAZGVMQN-NLGTXKQRSA-N
XLogP6.34
TPSA71.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.51
LogP ≤ 56.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[1-(3,4-difluorophenyl)-6-fluoro-4-hydroxy-2-[(3S)-oxan-3-yl]indol-3-yl]-2,3-dimethylcyclohexa-1,5-diene-1-carboxylic acid with MolForge

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Related Compounds

ethyl (Z)-4-[1-[(3-fluorophenyl)methyl]-4-methoxyindol-3-yl]-4-hydroxy-2-oxobut-3-enoate
CID 25193325
ethyl (Z)-4-[1-[(2,3-difluorophenyl)methyl]-4-methoxyindol-3-yl]-4-hydroxy-2-oxobut-3-enoate
CID 25193326
ethyl (Z)-4-[1-[(2,5-difluorophenyl)methyl]-4-methoxyindol-3-yl]-4-hydroxy-2-oxobut-3-enoate
CID 25193327
ethyl (Z)-4-hydroxy-4-[4-methoxy-1-[(2,3,6-trifluorophenyl)methyl]indol-3-yl]-2-oxobut-3-enoate
CID 25193426
ethyl (Z)-4-[1-[(2-fluorophenyl)methyl]-4-methoxyindol-3-yl]-4-hydroxy-2-oxobut-3-enoate
CID 25194786
ethyl (Z)-4-[1-[(2,4-difluorophenyl)methyl]-4-methoxyindol-3-yl]-4-hydroxy-2-oxobut-3-enoate
CID 25194787
ethyl (Z)-4-[1-[(2,6-difluorophenyl)methyl]-4-methoxyindol-3-yl]-4-hydroxy-2-oxobut-3-enoate
CID 25194788
ethyl (Z)-4-[1-[(3,4-difluorophenyl)methyl]-4-methoxyindol-3-yl]-4-hydroxy-2-oxobut-3-enoate
CID 25193328
ethyl (Z)-4-hydroxy-4-[4-methoxy-1-[(2,3,4-trifluorophenyl)methyl]indol-3-yl]-2-oxobut-3-enoate
CID 25193425
ethyl (Z)-4-[1-[(3,5-difluorophenyl)methyl]-4-methoxyindol-3-yl]-4-hydroxy-2-oxobut-3-enoate
CID 25194789
ethyl (Z)-4-hydroxy-4-[4-methoxy-1-[(3,4,5-trifluorophenyl)methyl]indol-3-yl]-2-oxobut-3-enoate
CID 25194790
ethyl (Z)-4-[1-[(4-fluorophenyl)methyl]-4-methoxy-indol-3-yl]-2-hydroxy-4-oxo-but-2-enoate
CID 44450055

Frequently Asked Questions

What is the IUPAC name of 4-[1-(3,4-difluorophenyl)-6-fluoro-4-hydroxy-2-[(3S)-oxan-3-yl]indol-3-yl]-2,3-dimethylcyclohexa-1,5-diene-1-carboxylic acid?
The IUPAC name of 4-[1-(3,4-difluorophenyl)-6-fluoro-4-hydroxy-2-[(3S)-oxan-3-yl]indol-3-yl]-2,3-dimethylcyclohexa-1,5-diene-1-carboxylic acid (CID 156878279) is 4-[1-(3,4-difluorophenyl)-6-fluoro-4-hydroxy-2-[(3S)-oxan-3-yl]indol-3-yl]-2,3-dimethylcyclohexa-1,5-diene-1-carboxylic acid.
What is the SMILES notation for 4-[1-(3,4-difluorophenyl)-6-fluoro-4-hydroxy-2-[(3S)-oxan-3-yl]indol-3-yl]-2,3-dimethylcyclohexa-1,5-diene-1-carboxylic acid?
The canonical SMILES for 4-[1-(3,4-difluorophenyl)-6-fluoro-4-hydroxy-2-[(3S)-oxan-3-yl]indol-3-yl]-2,3-dimethylcyclohexa-1,5-diene-1-carboxylic acid is CC1=C(C(=O)O)C=CC(c2c([C@@H]3CCCOC3)n(-c3ccc(F)c(F)c3)c3cc(F)cc(O)c23)C1C.
What is the InChIKey of 4-[1-(3,4-difluorophenyl)-6-fluoro-4-hydroxy-2-[(3S)-oxan-3-yl]indol-3-yl]-2,3-dimethylcyclohexa-1,5-diene-1-carboxylic acid?
The InChIKey is ZGVBUGNAZGVMQN-NLGTXKQRSA-N. The full InChI is InChI=1S/C28H26F3NO4/c1-14-15(2)20(28(34)35)7-6-19(14)25-26-23(10-17(29)11-24(26)33)32(18-5-8-21(30)22(31)12-18)27(25)16-4-3-9-36-13-16/h5-8,10-12,14,16,19,33H,3-4,9,13H2,1-2H3,(H,34,35)/t14?,16-,19?/m1/s1.
What are the key properties of 4-[1-(3,4-difluorophenyl)-6-fluoro-4-hydroxy-2-[(3S)-oxan-3-yl]indol-3-yl]-2,3-dimethylcyclohexa-1,5-diene-1-carboxylic acid?
4-[1-(3,4-difluorophenyl)-6-fluoro-4-hydroxy-2-[(3S)-oxan-3-yl]indol-3-yl]-2,3-dimethylcyclohexa-1,5-diene-1-carboxylic acid has a molecular weight of 497.51 g/mol, XLogP of 6.34, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(3,4-difluorophenyl)-6-fluoro-4-hydroxy-2-[(3S)-oxan-3-yl]indol-3-yl]-2,3-dimethylcyclohexa-1,5-diene-1-carboxylic acid is sourced from PubChem (CID 156878279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).