7-[(1S)-1-[5-(2-aminoethyl)-2-oxo-1,3-oxazol-3-yl]ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid

C24H24FN3O6S — CID 171715907

IUPAC7-[(1S)-1-[5-(2-aminoethyl)-2-oxo-1,3-oxazol-3-yl]ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid
SMILESC[C@@H](c1cccc2c(-c3ccc(CS(C)(=O)=O)c(F)c3)c(C(=O)O)[nH]c12)n1cc(CCN)oc1=O
InChIInChI=1S/C24H24FN3O6S/c1-13(28-11-16(8-9-26)34-24(28)31)17-4-3-5-18-20(22(23(29)30)27-21(17)18)14-6-7-15(19(25)10-14)12-35(2,32)33/h3-7,10-11,13,27H,8-9,12,26H2,1-2H3,(H,29,30)/t13-/m0/s1
InChIKeyVEHMJFJAUOBBPS-ZDUSSCGKSA-N
MW501.54 g/mol
LogP3.08
Rot. Bonds8

About 7-[(1S)-1-[5-(2-aminoethyl)-2-oxo-1,3-oxazol-3-yl]ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid

7-[(1S)-1-[5-(2-aminoethyl)-2-oxo-1,3-oxazol-3-yl]ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid (PubChem CID 171715907) has the molecular formula C24H24FN3O6S and a molecular weight of 501.54 g/mol. Its IUPAC name is 7-[(1S)-1-[5-(2-aminoethyl)-2-oxo-1,3-oxazol-3-yl]ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name7-[(1S)-1-[5-(2-aminoethyl)-2-oxo-1,3-oxazol-3-yl]ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid
PubChem CID171715907
Molecular FormulaC24H24FN3O6S
Molecular Weight501.54 g/mol
Exact Mass501.14
IUPAC Name7-[(1S)-1-[5-(2-aminoethyl)-2-oxo-1,3-oxazol-3-yl]ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid
SMILESC[C@@H](c1cccc2c(-c3ccc(CS(C)(=O)=O)c(F)c3)c(C(=O)O)[nH]c12)n1cc(CCN)oc1=O
InChIInChI=1S/C24H24FN3O6S/c1-13(28-11-16(8-9-26)34-24(28)31)17-4-3-5-18-20(22(23(29)30)27-21(17)18)14-6-7-15(19(25)10-14)12-35(2,32)33/h3-7,10-11,13,27H,8-9,12,26H2,1-2H3,(H,29,30)/t13-/m0/s1
InChIKeyVEHMJFJAUOBBPS-ZDUSSCGKSA-N
XLogP3.08
TPSA148.39 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.54
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-[(1S)-1-[5-(2-aminoethyl)-2-oxo-1,3-oxazol-3-yl]ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid?
The IUPAC name of 7-[(1S)-1-[5-(2-aminoethyl)-2-oxo-1,3-oxazol-3-yl]ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid (CID 171715907) is 7-[(1S)-1-[5-(2-aminoethyl)-2-oxo-1,3-oxazol-3-yl]ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid.
What is the SMILES notation for 7-[(1S)-1-[5-(2-aminoethyl)-2-oxo-1,3-oxazol-3-yl]ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid?
The canonical SMILES for 7-[(1S)-1-[5-(2-aminoethyl)-2-oxo-1,3-oxazol-3-yl]ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid is C[C@@H](c1cccc2c(-c3ccc(CS(C)(=O)=O)c(F)c3)c(C(=O)O)[nH]c12)n1cc(CCN)oc1=O.
What is the InChIKey of 7-[(1S)-1-[5-(2-aminoethyl)-2-oxo-1,3-oxazol-3-yl]ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid?
The InChIKey is VEHMJFJAUOBBPS-ZDUSSCGKSA-N. The full InChI is InChI=1S/C24H24FN3O6S/c1-13(28-11-16(8-9-26)34-24(28)31)17-4-3-5-18-20(22(23(29)30)27-21(17)18)14-6-7-15(19(25)10-14)12-35(2,32)33/h3-7,10-11,13,27H,8-9,12,26H2,1-2H3,(H,29,30)/t13-/m0/s1.
What are the key properties of 7-[(1S)-1-[5-(2-aminoethyl)-2-oxo-1,3-oxazol-3-yl]ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid?
7-[(1S)-1-[5-(2-aminoethyl)-2-oxo-1,3-oxazol-3-yl]ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid has a molecular weight of 501.54 g/mol, XLogP of 3.08, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1S)-1-[5-(2-aminoethyl)-2-oxo-1,3-oxazol-3-yl]ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid is sourced from PubChem (CID 171715907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).