(2R)-1-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]sulfonyl-2,3-dihydroindole-2-carboxylic acid

C27H24N2O6S — CID 10195981

IUPAC(2R)-1-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]sulfonyl-2,3-dihydroindole-2-carboxylic acid
SMILESCc1oc(-c2ccccc2)nc1CCOc1ccc(S(=O)(=O)N2c3ccccc3C[C@@H]2C(=O)O)cc1
InChIInChI=1S/C27H24N2O6S/c1-18-23(28-26(35-18)19-7-3-2-4-8-19)15-16-34-21-11-13-22(14-12-21)36(32,33)29-24-10-6-5-9-20(24)17-25(29)27(30)31/h2-14,25H,15-17H2,1H3,(H,30,31)/t25-/m1/s1
InChIKeyHYNFODJVPMEDTD-RUZDIDTESA-N
MW504.56 g/mol
LogP4.48
Rot. Bonds8

About (2R)-1-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]sulfonyl-2,3-dihydroindole-2-carboxylic acid

(2R)-1-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]sulfonyl-2,3-dihydroindole-2-carboxylic acid (PubChem CID 10195981) has the molecular formula C27H24N2O6S and a molecular weight of 504.56 g/mol. Its IUPAC name is (2R)-1-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]sulfonyl-2,3-dihydroindole-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-1-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]sulfonyl-2,3-dihydroindole-2-carboxylic acid
PubChem CID10195981
Molecular FormulaC27H24N2O6S
Molecular Weight504.56 g/mol
Exact Mass504.14
IUPAC Name(2R)-1-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]sulfonyl-2,3-dihydroindole-2-carboxylic acid
SMILESCc1oc(-c2ccccc2)nc1CCOc1ccc(S(=O)(=O)N2c3ccccc3C[C@@H]2C(=O)O)cc1
InChIInChI=1S/C27H24N2O6S/c1-18-23(28-26(35-18)19-7-3-2-4-8-19)15-16-34-21-11-13-22(14-12-21)36(32,33)29-24-10-6-5-9-20(24)17-25(29)27(30)31/h2-14,25H,15-17H2,1H3,(H,30,31)/t25-/m1/s1
InChIKeyHYNFODJVPMEDTD-RUZDIDTESA-N
XLogP4.48
TPSA109.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.56
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3S)-2-methyl-7-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 10111117
(2R)-1-[4-[[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]-sulfanylmethyl]phenyl]sulfonyl-2,3-dihydroindole-2-carboxylic acid
CID 174463470
(2S)-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfonyl-2,3-dihydroindole-2-carboxylic acid
CID 66845806
1-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethylsulfanyl]phenyl]sulfonylpyrrolidine-2-carboxylic acid
CID 21090658
(4R)-3-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-4-carboxylic acid
CID 69172957
4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]morpholine-3-carboxylic acid
CID 25070592
2-[1-[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]sulfonyl-3H-indol-2-ylidene]acetic acid
CID 142244695
(2S,7S)-1-(4-methoxyphenoxy)carbonyl-7-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]azepane-2-carboxylic acid
CID 58693750
(3S)-7-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 24851440
4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]sulfamoyl]benzoic acid
CID 22087435
ethyl 2-methyl-2-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenoxy]propanoate
CID 11025958
(2S,5S)-1-(4-methoxyphenoxy)carbonyl-5-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]pyrrolidine-2-carboxylic acid
CID 59835721

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]sulfonyl-2,3-dihydroindole-2-carboxylic acid?
The IUPAC name of (2R)-1-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]sulfonyl-2,3-dihydroindole-2-carboxylic acid (CID 10195981) is (2R)-1-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]sulfonyl-2,3-dihydroindole-2-carboxylic acid.
What is the SMILES notation for (2R)-1-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]sulfonyl-2,3-dihydroindole-2-carboxylic acid?
The canonical SMILES for (2R)-1-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]sulfonyl-2,3-dihydroindole-2-carboxylic acid is Cc1oc(-c2ccccc2)nc1CCOc1ccc(S(=O)(=O)N2c3ccccc3C[C@@H]2C(=O)O)cc1.
What is the InChIKey of (2R)-1-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]sulfonyl-2,3-dihydroindole-2-carboxylic acid?
The InChIKey is HYNFODJVPMEDTD-RUZDIDTESA-N. The full InChI is InChI=1S/C27H24N2O6S/c1-18-23(28-26(35-18)19-7-3-2-4-8-19)15-16-34-21-11-13-22(14-12-21)36(32,33)29-24-10-6-5-9-20(24)17-25(29)27(30)31/h2-14,25H,15-17H2,1H3,(H,30,31)/t25-/m1/s1.
What are the key properties of (2R)-1-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]sulfonyl-2,3-dihydroindole-2-carboxylic acid?
(2R)-1-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]sulfonyl-2,3-dihydroindole-2-carboxylic acid has a molecular weight of 504.56 g/mol, XLogP of 4.48, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]sulfonyl-2,3-dihydroindole-2-carboxylic acid is sourced from PubChem (CID 10195981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).