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

C27H28FN3O6S — CID 166140186

IUPAC7-[(1S)-1-[5-[2-(1-aminocyclopropyl)ethyl]-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(CCC2(N)CC2)oc1=O
InChIInChI=1S/C27H28FN3O6S/c1-15(31-13-18(37-26(31)34)8-9-27(29)10-11-27)19-4-3-5-20-22(24(25(32)33)30-23(19)20)16-6-7-17(21(28)12-16)14-38(2,35)36/h3-7,12-13,15,30H,8-11,14,29H2,1-2H3,(H,32,33)/t15-/m0/s1
InChIKeyNFKRMUKGVPOZHM-HNNXBMFYSA-N
MW541.60 g/mol
LogP4.00
Rot. Bonds9

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

7-[(1S)-1-[5-[2-(1-aminocyclopropyl)ethyl]-2-oxo-1,3-oxazol-3-yl]ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid (PubChem CID 166140186) has the molecular formula C27H28FN3O6S and a molecular weight of 541.60 g/mol. Its IUPAC name is 7-[(1S)-1-[5-[2-(1-aminocyclopropyl)ethyl]-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-(1-aminocyclopropyl)ethyl]-2-oxo-1,3-oxazol-3-yl]ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid
PubChem CID166140186
Molecular FormulaC27H28FN3O6S
Molecular Weight541.60 g/mol
Exact Mass541.17
IUPAC Name7-[(1S)-1-[5-[2-(1-aminocyclopropyl)ethyl]-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(CCC2(N)CC2)oc1=O
InChIInChI=1S/C27H28FN3O6S/c1-15(31-13-18(37-26(31)34)8-9-27(29)10-11-27)19-4-3-5-20-22(24(25(32)33)30-23(19)20)16-6-7-17(21(28)12-16)14-38(2,35)36/h3-7,12-13,15,30H,8-11,14,29H2,1-2H3,(H,32,33)/t15-/m0/s1
InChIKeyNFKRMUKGVPOZHM-HNNXBMFYSA-N
XLogP4.00
TPSA148.39 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.60
LogP ≤ 54.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 7-[(1S)-1-[5-[2-(1-aminocyclopropyl)ethyl]-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-(1-aminocyclopropyl)ethyl]-2-oxo-1,3-oxazol-3-yl]ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid (CID 166140186) is 7-[(1S)-1-[5-[2-(1-aminocyclopropyl)ethyl]-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-(1-aminocyclopropyl)ethyl]-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-(1-aminocyclopropyl)ethyl]-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(CCC2(N)CC2)oc1=O.
What is the InChIKey of 7-[(1S)-1-[5-[2-(1-aminocyclopropyl)ethyl]-2-oxo-1,3-oxazol-3-yl]ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid?
The InChIKey is NFKRMUKGVPOZHM-HNNXBMFYSA-N. The full InChI is InChI=1S/C27H28FN3O6S/c1-15(31-13-18(37-26(31)34)8-9-27(29)10-11-27)19-4-3-5-20-22(24(25(32)33)30-23(19)20)16-6-7-17(21(28)12-16)14-38(2,35)36/h3-7,12-13,15,30H,8-11,14,29H2,1-2H3,(H,32,33)/t15-/m0/s1.
What are the key properties of 7-[(1S)-1-[5-[2-(1-aminocyclopropyl)ethyl]-2-oxo-1,3-oxazol-3-yl]ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid?
7-[(1S)-1-[5-[2-(1-aminocyclopropyl)ethyl]-2-oxo-1,3-oxazol-3-yl]ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid has a molecular weight of 541.60 g/mol, XLogP of 4.00, 9 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-(1-aminocyclopropyl)ethyl]-2-oxo-1,3-oxazol-3-yl]ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid is sourced from PubChem (CID 166140186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).