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

C27H29FN4O6S — CID 166140300

IUPAC7-[(1S)-1-[5-[(3-amino-3-methylazetidin-1-yl)methyl]-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(CN2CC(C)(N)C2)oc1=O
InChIInChI=1S/C27H29FN4O6S/c1-15(32-11-18(38-26(32)35)10-31-13-27(2,29)14-31)19-5-4-6-20-22(24(25(33)34)30-23(19)20)16-7-8-17(21(28)9-16)12-39(3,36)37/h4-9,11,15,30H,10,12-14,29H2,1-3H3,(H,33,34)/t15-/m0/s1
InChIKeyFMBAGSKPIWBRBC-HNNXBMFYSA-N
MW556.62 g/mol
LogP3.11
Rot. Bonds8

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

7-[(1S)-1-[5-[(3-amino-3-methylazetidin-1-yl)methyl]-2-oxo-1,3-oxazol-3-yl]ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid (PubChem CID 166140300) has the molecular formula C27H29FN4O6S and a molecular weight of 556.62 g/mol. Its IUPAC name is 7-[(1S)-1-[5-[(3-amino-3-methylazetidin-1-yl)methyl]-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-[(3-amino-3-methylazetidin-1-yl)methyl]-2-oxo-1,3-oxazol-3-yl]ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid
PubChem CID166140300
Molecular FormulaC27H29FN4O6S
Molecular Weight556.62 g/mol
Exact Mass556.18
IUPAC Name7-[(1S)-1-[5-[(3-amino-3-methylazetidin-1-yl)methyl]-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(CN2CC(C)(N)C2)oc1=O
InChIInChI=1S/C27H29FN4O6S/c1-15(32-11-18(38-26(32)35)10-31-13-27(2,29)14-31)19-5-4-6-20-22(24(25(33)34)30-23(19)20)16-7-8-17(21(28)9-16)12-39(3,36)37/h4-9,11,15,30H,10,12-14,29H2,1-3H3,(H,33,34)/t15-/m0/s1
InChIKeyFMBAGSKPIWBRBC-HNNXBMFYSA-N
XLogP3.11
TPSA151.63 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.62
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 7-[(1S)-1-[5-[(3-amino-3-methylazetidin-1-yl)methyl]-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-[(3-amino-3-methylazetidin-1-yl)methyl]-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-[(3-amino-3-methylazetidin-1-yl)methyl]-2-oxo-1,3-oxazol-3-yl]ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid (CID 166140300) is 7-[(1S)-1-[5-[(3-amino-3-methylazetidin-1-yl)methyl]-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-[(3-amino-3-methylazetidin-1-yl)methyl]-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-[(3-amino-3-methylazetidin-1-yl)methyl]-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(CN2CC(C)(N)C2)oc1=O.
What is the InChIKey of 7-[(1S)-1-[5-[(3-amino-3-methylazetidin-1-yl)methyl]-2-oxo-1,3-oxazol-3-yl]ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid?
The InChIKey is FMBAGSKPIWBRBC-HNNXBMFYSA-N. The full InChI is InChI=1S/C27H29FN4O6S/c1-15(32-11-18(38-26(32)35)10-31-13-27(2,29)14-31)19-5-4-6-20-22(24(25(33)34)30-23(19)20)16-7-8-17(21(28)9-16)12-39(3,36)37/h4-9,11,15,30H,10,12-14,29H2,1-3H3,(H,33,34)/t15-/m0/s1.
What are the key properties of 7-[(1S)-1-[5-[(3-amino-3-methylazetidin-1-yl)methyl]-2-oxo-1,3-oxazol-3-yl]ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid?
7-[(1S)-1-[5-[(3-amino-3-methylazetidin-1-yl)methyl]-2-oxo-1,3-oxazol-3-yl]ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid has a molecular weight of 556.62 g/mol, XLogP of 3.11, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1S)-1-[5-[(3-amino-3-methylazetidin-1-yl)methyl]-2-oxo-1,3-oxazol-3-yl]ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid is sourced from PubChem (CID 166140300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).