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

C28H35FIN3O6S — CID 166140273

IUPAC7-[1-[5-(3-aminopropyl)-2-oxo-1,3-oxazol-3-yl]ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid;ethane;iodomethane
SMILESCC.CC(c1cccc2c(-c3ccc(CS(C)(=O)=O)c(F)c3)c(C(=O)O)[nH]c12)n1cc(CCCN)oc1=O.CI
InChIInChI=1S/C25H26FN3O6S.C2H6.CH3I/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;2*1-2/h3,6-9,11-12,14,28H,4-5,10,13,27H2,1-2H3,(H,30,31);1-2H3;1H3
InChIKeyRIFBQFVFWVFIEV-UHFFFAOYSA-N
MW687.57 g/mol
LogP5.55
Rot. Bonds9

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

7-[1-[5-(3-aminopropyl)-2-oxo-1,3-oxazol-3-yl]ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid;ethane;iodomethane (PubChem CID 166140273) has the molecular formula C28H35FIN3O6S and a molecular weight of 687.57 g/mol. Its IUPAC name is 7-[1-[5-(3-aminopropyl)-2-oxo-1,3-oxazol-3-yl]ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid;ethane;iodomethane.

Molecular Properties

Compound Name7-[1-[5-(3-aminopropyl)-2-oxo-1,3-oxazol-3-yl]ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid;ethane;iodomethane
PubChem CID166140273
Molecular FormulaC28H35FIN3O6S
Molecular Weight687.57 g/mol
Exact Mass687.13
IUPAC Name7-[1-[5-(3-aminopropyl)-2-oxo-1,3-oxazol-3-yl]ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid;ethane;iodomethane
SMILESCC.CC(c1cccc2c(-c3ccc(CS(C)(=O)=O)c(F)c3)c(C(=O)O)[nH]c12)n1cc(CCCN)oc1=O.CI
InChIInChI=1S/C25H26FN3O6S.C2H6.CH3I/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;2*1-2/h3,6-9,11-12,14,28H,4-5,10,13,27H2,1-2H3,(H,30,31);1-2H3;1H3
InChIKeyRIFBQFVFWVFIEV-UHFFFAOYSA-N
XLogP5.55
TPSA148.39 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.57
LogP ≤ 55.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[1-[5-(3-aminopropyl)-2-oxo-1,3-oxazol-3-yl]ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid;ethane;iodomethane?
The IUPAC name of 7-[1-[5-(3-aminopropyl)-2-oxo-1,3-oxazol-3-yl]ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid;ethane;iodomethane (CID 166140273) is 7-[1-[5-(3-aminopropyl)-2-oxo-1,3-oxazol-3-yl]ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid;ethane;iodomethane.
What is the SMILES notation for 7-[1-[5-(3-aminopropyl)-2-oxo-1,3-oxazol-3-yl]ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid;ethane;iodomethane?
The canonical SMILES for 7-[1-[5-(3-aminopropyl)-2-oxo-1,3-oxazol-3-yl]ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid;ethane;iodomethane is CC.CC(c1cccc2c(-c3ccc(CS(C)(=O)=O)c(F)c3)c(C(=O)O)[nH]c12)n1cc(CCCN)oc1=O.CI.
What is the InChIKey of 7-[1-[5-(3-aminopropyl)-2-oxo-1,3-oxazol-3-yl]ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid;ethane;iodomethane?
The InChIKey is RIFBQFVFWVFIEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN3O6S.C2H6.CH3I/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;2*1-2/h3,6-9,11-12,14,28H,4-5,10,13,27H2,1-2H3,(H,30,31);1-2H3;1H3.
What are the key properties of 7-[1-[5-(3-aminopropyl)-2-oxo-1,3-oxazol-3-yl]ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid;ethane;iodomethane?
7-[1-[5-(3-aminopropyl)-2-oxo-1,3-oxazol-3-yl]ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid;ethane;iodomethane has a molecular weight of 687.57 g/mol, XLogP of 5.55, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[1-[5-(3-aminopropyl)-2-oxo-1,3-oxazol-3-yl]ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid;ethane;iodomethane is sourced from PubChem (CID 166140273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).