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

C26H28F2N2O4 — CID 171799643

IUPACmethyl 4-[4-[(1R)-1-[(4,5-difluoro-1,6-dimethylindole-2-carbonyl)amino]ethyl]phenyl]oxane-4-carboxylate
SMILESCOC(=O)C1(c2ccc([C@@H](C)NC(=O)c3cc4c(F)c(F)c(C)cc4n3C)cc2)CCOCC1
InChIInChI=1S/C26H28F2N2O4/c1-15-13-20-19(23(28)22(15)27)14-21(30(20)3)24(31)29-16(2)17-5-7-18(8-6-17)26(25(32)33-4)9-11-34-12-10-26/h5-8,13-14,16H,9-12H2,1-4H3,(H,29,31)/t16-/m1/s1
InChIKeyKWJSIYZSWPEGHR-MRXNPFEDSA-N
MW470.52 g/mol
LogP4.48
Rot. Bonds5

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

methyl 4-[4-[(1R)-1-[(4,5-difluoro-1,6-dimethylindole-2-carbonyl)amino]ethyl]phenyl]oxane-4-carboxylate (PubChem CID 171799643) has the molecular formula C26H28F2N2O4 and a molecular weight of 470.52 g/mol. Its IUPAC name is methyl 4-[4-[(1R)-1-[(4,5-difluoro-1,6-dimethylindole-2-carbonyl)amino]ethyl]phenyl]oxane-4-carboxylate.

Molecular Properties

Compound Namemethyl 4-[4-[(1R)-1-[(4,5-difluoro-1,6-dimethylindole-2-carbonyl)amino]ethyl]phenyl]oxane-4-carboxylate
PubChem CID171799643
Molecular FormulaC26H28F2N2O4
Molecular Weight470.52 g/mol
Exact Mass470.20
IUPAC Namemethyl 4-[4-[(1R)-1-[(4,5-difluoro-1,6-dimethylindole-2-carbonyl)amino]ethyl]phenyl]oxane-4-carboxylate
SMILESCOC(=O)C1(c2ccc([C@@H](C)NC(=O)c3cc4c(F)c(F)c(C)cc4n3C)cc2)CCOCC1
InChIInChI=1S/C26H28F2N2O4/c1-15-13-20-19(23(28)22(15)27)14-21(30(20)3)24(31)29-16(2)17-5-7-18(8-6-17)26(25(32)33-4)9-11-34-12-10-26/h5-8,13-14,16H,9-12H2,1-4H3,(H,29,31)/t16-/m1/s1
InChIKeyKWJSIYZSWPEGHR-MRXNPFEDSA-N
XLogP4.48
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.52
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

4-[4-[(1R)-1-[(4,5-difluoro-1,6-dimethylindole-2-carbonyl)amino]ethyl]phenyl]oxane-4-carboxylic acid
CID 171799638
4-[4-[(1S)-1-[(4-chloro-5,6-difluoro-1-methylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]oxane-4-carboxylic acid
CID 177063952
methyl 2-[4-[(1S)-1-[(4,5-dichloro-1,6-dimethylindole-2-carbonyl)amino]ethyl]phenyl]sulfonylacetate
CID 142427667
propan-2-yl 2-[(R)-[4-[(1S)-1-[(4,5-difluoro-1,6-dimethylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]sulfinyl]acetate
CID 155568226
4-(4-methoxyphenyl)-N-[1-(4-morpholin-4-ylphenyl)ethyl]oxane-4-carboxamide
CID 46977488
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
N-[(1S)-1-(3,4-dimethylphenyl)ethyl]-4-phenyloxane-4-carboxamide
CID 100771023
2-[4-[1-[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]ethyl]phenyl]propanoic acid
CID 178002808
N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-(4-methoxyphenyl)oxane-4-carboxamide
CID 92612308
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-(4-methoxyphenyl)oxane-4-carboxamide
CID 46979727
4-amino-N-[(1S)-1-(4-fluorophenyl)ethyl]oxane-4-carboxamide
CID 115295213

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[(1R)-1-[(4,5-difluoro-1,6-dimethylindole-2-carbonyl)amino]ethyl]phenyl]oxane-4-carboxylate?
The IUPAC name of methyl 4-[4-[(1R)-1-[(4,5-difluoro-1,6-dimethylindole-2-carbonyl)amino]ethyl]phenyl]oxane-4-carboxylate (CID 171799643) is methyl 4-[4-[(1R)-1-[(4,5-difluoro-1,6-dimethylindole-2-carbonyl)amino]ethyl]phenyl]oxane-4-carboxylate.
What is the SMILES notation for methyl 4-[4-[(1R)-1-[(4,5-difluoro-1,6-dimethylindole-2-carbonyl)amino]ethyl]phenyl]oxane-4-carboxylate?
The canonical SMILES for methyl 4-[4-[(1R)-1-[(4,5-difluoro-1,6-dimethylindole-2-carbonyl)amino]ethyl]phenyl]oxane-4-carboxylate is COC(=O)C1(c2ccc([C@@H](C)NC(=O)c3cc4c(F)c(F)c(C)cc4n3C)cc2)CCOCC1.
What is the InChIKey of methyl 4-[4-[(1R)-1-[(4,5-difluoro-1,6-dimethylindole-2-carbonyl)amino]ethyl]phenyl]oxane-4-carboxylate?
The InChIKey is KWJSIYZSWPEGHR-MRXNPFEDSA-N. The full InChI is InChI=1S/C26H28F2N2O4/c1-15-13-20-19(23(28)22(15)27)14-21(30(20)3)24(31)29-16(2)17-5-7-18(8-6-17)26(25(32)33-4)9-11-34-12-10-26/h5-8,13-14,16H,9-12H2,1-4H3,(H,29,31)/t16-/m1/s1.
What are the key properties of methyl 4-[4-[(1R)-1-[(4,5-difluoro-1,6-dimethylindole-2-carbonyl)amino]ethyl]phenyl]oxane-4-carboxylate?
methyl 4-[4-[(1R)-1-[(4,5-difluoro-1,6-dimethylindole-2-carbonyl)amino]ethyl]phenyl]oxane-4-carboxylate has a molecular weight of 470.52 g/mol, XLogP of 4.48, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[(1R)-1-[(4,5-difluoro-1,6-dimethylindole-2-carbonyl)amino]ethyl]phenyl]oxane-4-carboxylate is sourced from PubChem (CID 171799643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).