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

C25H26FN3O6S — CID 166140285

IUPAC7-[(1S)-1-[5-(3-aminopropyl)-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(CCCN)oc1=O
InChIInChI=1S/C25H26FN3O6S/c1-14(29-12-17(5-4-10-27)35-25(29)32)18-6-3-7-19-21(23(24(30)31)28-22(18)19)15-8-9-16(20(26)11-15)13-36(2,33)34/h3,6-9,11-12,14,28H,4-5,10,13,27H2,1-2H3,(H,30,31)/t14-/m0/s1
InChIKeyDWBUZGHLBUGWHQ-AWEZNQCLSA-N
MW515.56 g/mol
LogP3.47
Rot. Bonds9

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

7-[(1S)-1-[5-(3-aminopropyl)-2-oxo-1,3-oxazol-3-yl]ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid (PubChem CID 166140285) has the molecular formula C25H26FN3O6S and a molecular weight of 515.56 g/mol. Its IUPAC name is 7-[(1S)-1-[5-(3-aminopropyl)-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-aminopropyl)-2-oxo-1,3-oxazol-3-yl]ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid
PubChem CID166140285
Molecular FormulaC25H26FN3O6S
Molecular Weight515.56 g/mol
Exact Mass515.15
IUPAC Name7-[(1S)-1-[5-(3-aminopropyl)-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(CCCN)oc1=O
InChIInChI=1S/C25H26FN3O6S/c1-14(29-12-17(5-4-10-27)35-25(29)32)18-6-3-7-19-21(23(24(30)31)28-22(18)19)15-8-9-16(20(26)11-15)13-36(2,33)34/h3,6-9,11-12,14,28H,4-5,10,13,27H2,1-2H3,(H,30,31)/t14-/m0/s1
InChIKeyDWBUZGHLBUGWHQ-AWEZNQCLSA-N
XLogP3.47
TPSA148.39 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.56
LogP ≤ 53.47
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-(3-aminopropyl)-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-aminopropyl)-2-oxo-1,3-oxazol-3-yl]ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid (CID 166140285) is 7-[(1S)-1-[5-(3-aminopropyl)-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-aminopropyl)-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-aminopropyl)-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(CCCN)oc1=O.
What is the InChIKey of 7-[(1S)-1-[5-(3-aminopropyl)-2-oxo-1,3-oxazol-3-yl]ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid?
The InChIKey is DWBUZGHLBUGWHQ-AWEZNQCLSA-N. The full InChI is InChI=1S/C25H26FN3O6S/c1-14(29-12-17(5-4-10-27)35-25(29)32)18-6-3-7-19-21(23(24(30)31)28-22(18)19)15-8-9-16(20(26)11-15)13-36(2,33)34/h3,6-9,11-12,14,28H,4-5,10,13,27H2,1-2H3,(H,30,31)/t14-/m0/s1.
What are the key properties of 7-[(1S)-1-[5-(3-aminopropyl)-2-oxo-1,3-oxazol-3-yl]ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid?
7-[(1S)-1-[5-(3-aminopropyl)-2-oxo-1,3-oxazol-3-yl]ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid has a molecular weight of 515.56 g/mol, XLogP of 3.47, 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-(3-aminopropyl)-2-oxo-1,3-oxazol-3-yl]ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid is sourced from PubChem (CID 166140285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).