7-[1-[5-[(3-aminoazetidin-1-yl)methyl]-2-oxo-1,3-oxazol-3-yl]ethyl]-3-[3-fluoro-4-(methanesulfonamido)phenyl]-1H-indole-2-carboxylic acid

C25H26FN5O6S — CID 174228384

IUPAC7-[1-[5-[(3-aminoazetidin-1-yl)methyl]-2-oxo-1,3-oxazol-3-yl]ethyl]-3-[3-fluoro-4-(methanesulfonamido)phenyl]-1H-indole-2-carboxylic acid
SMILESCC(c1cccc2c(-c3ccc(NS(C)(=O)=O)c(F)c3)c(C(=O)O)[nH]c12)n1cc(CN2CC(N)C2)oc1=O
InChIInChI=1S/C25H26FN5O6S/c1-13(31-12-16(37-25(31)34)11-30-9-15(27)10-30)17-4-3-5-18-21(23(24(32)33)28-22(17)18)14-6-7-20(19(26)8-14)29-38(2,35)36/h3-8,12-13,15,28-29H,9-11,27H2,1-2H3,(H,32,33)
InChIKeyZDFVQNWBBUYNFP-UHFFFAOYSA-N
MW543.58 g/mol
LogP2.55
Rot. Bonds8

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

7-[1-[5-[(3-aminoazetidin-1-yl)methyl]-2-oxo-1,3-oxazol-3-yl]ethyl]-3-[3-fluoro-4-(methanesulfonamido)phenyl]-1H-indole-2-carboxylic acid (PubChem CID 174228384) has the molecular formula C25H26FN5O6S and a molecular weight of 543.58 g/mol. Its IUPAC name is 7-[1-[5-[(3-aminoazetidin-1-yl)methyl]-2-oxo-1,3-oxazol-3-yl]ethyl]-3-[3-fluoro-4-(methanesulfonamido)phenyl]-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name7-[1-[5-[(3-aminoazetidin-1-yl)methyl]-2-oxo-1,3-oxazol-3-yl]ethyl]-3-[3-fluoro-4-(methanesulfonamido)phenyl]-1H-indole-2-carboxylic acid
PubChem CID174228384
Molecular FormulaC25H26FN5O6S
Molecular Weight543.58 g/mol
Exact Mass543.16
IUPAC Name7-[1-[5-[(3-aminoazetidin-1-yl)methyl]-2-oxo-1,3-oxazol-3-yl]ethyl]-3-[3-fluoro-4-(methanesulfonamido)phenyl]-1H-indole-2-carboxylic acid
SMILESCC(c1cccc2c(-c3ccc(NS(C)(=O)=O)c(F)c3)c(C(=O)O)[nH]c12)n1cc(CN2CC(N)C2)oc1=O
InChIInChI=1S/C25H26FN5O6S/c1-13(31-12-16(37-25(31)34)11-30-9-15(27)10-30)17-4-3-5-18-21(23(24(32)33)28-22(17)18)14-6-7-20(19(26)8-14)29-38(2,35)36/h3-8,12-13,15,28-29H,9-11,27H2,1-2H3,(H,32,33)
InChIKeyZDFVQNWBBUYNFP-UHFFFAOYSA-N
XLogP2.55
TPSA163.66 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.58
LogP ≤ 52.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 7-[1-[5-[(3-aminoazetidin-1-yl)methyl]-2-oxo-1,3-oxazol-3-yl]ethyl]-3-[3-fluoro-4-(methanesulfonamido)phenyl]-1H-indole-2-carboxylic acid?
The IUPAC name of 7-[1-[5-[(3-aminoazetidin-1-yl)methyl]-2-oxo-1,3-oxazol-3-yl]ethyl]-3-[3-fluoro-4-(methanesulfonamido)phenyl]-1H-indole-2-carboxylic acid (CID 174228384) is 7-[1-[5-[(3-aminoazetidin-1-yl)methyl]-2-oxo-1,3-oxazol-3-yl]ethyl]-3-[3-fluoro-4-(methanesulfonamido)phenyl]-1H-indole-2-carboxylic acid.
What is the SMILES notation for 7-[1-[5-[(3-aminoazetidin-1-yl)methyl]-2-oxo-1,3-oxazol-3-yl]ethyl]-3-[3-fluoro-4-(methanesulfonamido)phenyl]-1H-indole-2-carboxylic acid?
The canonical SMILES for 7-[1-[5-[(3-aminoazetidin-1-yl)methyl]-2-oxo-1,3-oxazol-3-yl]ethyl]-3-[3-fluoro-4-(methanesulfonamido)phenyl]-1H-indole-2-carboxylic acid is CC(c1cccc2c(-c3ccc(NS(C)(=O)=O)c(F)c3)c(C(=O)O)[nH]c12)n1cc(CN2CC(N)C2)oc1=O.
What is the InChIKey of 7-[1-[5-[(3-aminoazetidin-1-yl)methyl]-2-oxo-1,3-oxazol-3-yl]ethyl]-3-[3-fluoro-4-(methanesulfonamido)phenyl]-1H-indole-2-carboxylic acid?
The InChIKey is ZDFVQNWBBUYNFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN5O6S/c1-13(31-12-16(37-25(31)34)11-30-9-15(27)10-30)17-4-3-5-18-21(23(24(32)33)28-22(17)18)14-6-7-20(19(26)8-14)29-38(2,35)36/h3-8,12-13,15,28-29H,9-11,27H2,1-2H3,(H,32,33).
What are the key properties of 7-[1-[5-[(3-aminoazetidin-1-yl)methyl]-2-oxo-1,3-oxazol-3-yl]ethyl]-3-[3-fluoro-4-(methanesulfonamido)phenyl]-1H-indole-2-carboxylic acid?
7-[1-[5-[(3-aminoazetidin-1-yl)methyl]-2-oxo-1,3-oxazol-3-yl]ethyl]-3-[3-fluoro-4-(methanesulfonamido)phenyl]-1H-indole-2-carboxylic acid has a molecular weight of 543.58 g/mol, XLogP of 2.55, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[1-[5-[(3-aminoazetidin-1-yl)methyl]-2-oxo-1,3-oxazol-3-yl]ethyl]-3-[3-fluoro-4-(methanesulfonamido)phenyl]-1H-indole-2-carboxylic acid is sourced from PubChem (CID 174228384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).