4-[4-[(1R)-1-[(4,5-difluoro-1,6-dimethylindole-2-carbonyl)amino]ethyl]phenyl]oxane-4-carboxylic acid

C25H26F2N2O4 — CID 171799638

IUPAC4-[4-[(1R)-1-[(4,5-difluoro-1,6-dimethylindole-2-carbonyl)amino]ethyl]phenyl]oxane-4-carboxylic acid
SMILESCc1cc2c(cc(C(=O)N[C@H](C)c3ccc(C4(C(=O)O)CCOCC4)cc3)n2C)c(F)c1F
InChIInChI=1S/C25H26F2N2O4/c1-14-12-19-18(22(27)21(14)26)13-20(29(19)3)23(30)28-15(2)16-4-6-17(7-5-16)25(24(31)32)8-10-33-11-9-25/h4-7,12-13,15H,8-11H2,1-3H3,(H,28,30)(H,31,32)/t15-/m1/s1
InChIKeyYOFDKKNLFGLZCR-OAHLLOKOSA-N
MW456.49 g/mol
LogP4.39
Rot. Bonds5

About 4-[4-[(1R)-1-[(4,5-difluoro-1,6-dimethylindole-2-carbonyl)amino]ethyl]phenyl]oxane-4-carboxylic acid

4-[4-[(1R)-1-[(4,5-difluoro-1,6-dimethylindole-2-carbonyl)amino]ethyl]phenyl]oxane-4-carboxylic acid (PubChem CID 171799638) has the molecular formula C25H26F2N2O4 and a molecular weight of 456.49 g/mol. Its IUPAC name is 4-[4-[(1R)-1-[(4,5-difluoro-1,6-dimethylindole-2-carbonyl)amino]ethyl]phenyl]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[4-[(1R)-1-[(4,5-difluoro-1,6-dimethylindole-2-carbonyl)amino]ethyl]phenyl]oxane-4-carboxylic acid
PubChem CID171799638
Molecular FormulaC25H26F2N2O4
Molecular Weight456.49 g/mol
Exact Mass456.19
IUPAC Name4-[4-[(1R)-1-[(4,5-difluoro-1,6-dimethylindole-2-carbonyl)amino]ethyl]phenyl]oxane-4-carboxylic acid
SMILESCc1cc2c(cc(C(=O)N[C@H](C)c3ccc(C4(C(=O)O)CCOCC4)cc3)n2C)c(F)c1F
InChIInChI=1S/C25H26F2N2O4/c1-14-12-19-18(22(27)21(14)26)13-20(29(19)3)23(30)28-15(2)16-4-6-17(7-5-16)25(24(31)32)8-10-33-11-9-25/h4-7,12-13,15H,8-11H2,1-3H3,(H,28,30)(H,31,32)/t15-/m1/s1
InChIKeyYOFDKKNLFGLZCR-OAHLLOKOSA-N
XLogP4.39
TPSA80.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.49
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[4-[(1R)-1-[(4,5-difluoro-1,6-dimethylindole-2-carbonyl)amino]ethyl]phenyl]oxane-4-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

methyl 4-[4-[(1R)-1-[(4,5-difluoro-1,6-dimethylindole-2-carbonyl)amino]ethyl]phenyl]oxane-4-carboxylate
CID 171799643
4-[4-[(1S)-1-[(4-chloro-5,6-difluoro-1-methylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]oxane-4-carboxylic acid
CID 177063952
N-[(1S)-1-(3,4-dimethylphenyl)ethyl]-4-phenyloxane-4-carboxamide
CID 100771023
2-[(S)-[4-[(1S)-1-[(4,5-difluoro-1,6-dimethylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]sulfinyl]acetic acid
CID 155548458
2-[4-[(1S)-1-[(4,5-dichloro-1,6-dimethylindole-2-carbonyl)amino]ethyl]phenyl]sulfonylacetic acid
CID 155560173
2-[4-[1-[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]ethyl]phenyl]propanoic acid
CID 178002808
propan-2-yl 2-[(R)-[4-[(1S)-1-[(4,5-difluoro-1,6-dimethylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]sulfinyl]acetate
CID 155568226
methyl 2-[4-[(1S)-1-[(4,5-dichloro-1,6-dimethylindole-2-carbonyl)amino]ethyl]phenyl]sulfonylacetate
CID 142427667
1-[4-[[3-methyl-5-[[(1S)-1-(4-propan-2-ylphenyl)ethyl]carbamoyl]indazol-1-yl]methyl]phenyl]cyclopropane-1-carboxylic acid
CID 71578146
4-methyl-N-(1-phenylethyl)thieno[3,2-b]pyrrole-5-carboxamide
CID 20877133
1-[4-[[2,3-dimethyl-5-[1-(4-propan-2-ylphenyl)ethylcarbamoyl]indol-1-yl]methyl]phenyl]cyclopropane-1-carboxylic acid
CID 71075415
4-amino-N-[(1S)-1-(4-fluorophenyl)ethyl]oxane-4-carboxamide
CID 115295213

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(1R)-1-[(4,5-difluoro-1,6-dimethylindole-2-carbonyl)amino]ethyl]phenyl]oxane-4-carboxylic acid?
The IUPAC name of 4-[4-[(1R)-1-[(4,5-difluoro-1,6-dimethylindole-2-carbonyl)amino]ethyl]phenyl]oxane-4-carboxylic acid (CID 171799638) is 4-[4-[(1R)-1-[(4,5-difluoro-1,6-dimethylindole-2-carbonyl)amino]ethyl]phenyl]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[4-[(1R)-1-[(4,5-difluoro-1,6-dimethylindole-2-carbonyl)amino]ethyl]phenyl]oxane-4-carboxylic acid?
The canonical SMILES for 4-[4-[(1R)-1-[(4,5-difluoro-1,6-dimethylindole-2-carbonyl)amino]ethyl]phenyl]oxane-4-carboxylic acid is Cc1cc2c(cc(C(=O)N[C@H](C)c3ccc(C4(C(=O)O)CCOCC4)cc3)n2C)c(F)c1F.
What is the InChIKey of 4-[4-[(1R)-1-[(4,5-difluoro-1,6-dimethylindole-2-carbonyl)amino]ethyl]phenyl]oxane-4-carboxylic acid?
The InChIKey is YOFDKKNLFGLZCR-OAHLLOKOSA-N. The full InChI is InChI=1S/C25H26F2N2O4/c1-14-12-19-18(22(27)21(14)26)13-20(29(19)3)23(30)28-15(2)16-4-6-17(7-5-16)25(24(31)32)8-10-33-11-9-25/h4-7,12-13,15H,8-11H2,1-3H3,(H,28,30)(H,31,32)/t15-/m1/s1.
What are the key properties of 4-[4-[(1R)-1-[(4,5-difluoro-1,6-dimethylindole-2-carbonyl)amino]ethyl]phenyl]oxane-4-carboxylic acid?
4-[4-[(1R)-1-[(4,5-difluoro-1,6-dimethylindole-2-carbonyl)amino]ethyl]phenyl]oxane-4-carboxylic acid has a molecular weight of 456.49 g/mol, XLogP of 4.39, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(1R)-1-[(4,5-difluoro-1,6-dimethylindole-2-carbonyl)amino]ethyl]phenyl]oxane-4-carboxylic acid is sourced from PubChem (CID 171799638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).