ethyl 6-fluoro-7-methylsulfonyloxy-5-[(6-methylsulfonyl-3-pyridinyl)oxy]-1H-indole-2-carboxylate

C18H17FN2O8S2 — CID 58237123

IUPACethyl 6-fluoro-7-methylsulfonyloxy-5-[(6-methylsulfonyl-3-pyridinyl)oxy]-1H-indole-2-carboxylate
SMILESCCOC(=O)c1cc2cc(Oc3ccc(S(C)(=O)=O)nc3)c(F)c(OS(C)(=O)=O)c2[nH]1
InChIInChI=1S/C18H17FN2O8S2/c1-4-27-18(22)12-7-10-8-13(15(19)17(16(10)21-12)29-31(3,25)26)28-11-5-6-14(20-9-11)30(2,23)24/h5-9,21H,4H2,1-3H3
InChIKeyPAYOVYXTKLAYFE-UHFFFAOYSA-N
MW472.47 g/mol
LogP2.41
Rot. Bonds7

About ethyl 6-fluoro-7-methylsulfonyloxy-5-[(6-methylsulfonyl-3-pyridinyl)oxy]-1H-indole-2-carboxylate

ethyl 6-fluoro-7-methylsulfonyloxy-5-[(6-methylsulfonyl-3-pyridinyl)oxy]-1H-indole-2-carboxylate (PubChem CID 58237123) has the molecular formula C18H17FN2O8S2 and a molecular weight of 472.47 g/mol. Its IUPAC name is ethyl 6-fluoro-7-methylsulfonyloxy-5-[(6-methylsulfonyl-3-pyridinyl)oxy]-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-fluoro-7-methylsulfonyloxy-5-[(6-methylsulfonyl-3-pyridinyl)oxy]-1H-indole-2-carboxylate
PubChem CID58237123
Molecular FormulaC18H17FN2O8S2
Molecular Weight472.47 g/mol
Exact Mass472.04
IUPAC Nameethyl 6-fluoro-7-methylsulfonyloxy-5-[(6-methylsulfonyl-3-pyridinyl)oxy]-1H-indole-2-carboxylate
SMILESCCOC(=O)c1cc2cc(Oc3ccc(S(C)(=O)=O)nc3)c(F)c(OS(C)(=O)=O)c2[nH]1
InChIInChI=1S/C18H17FN2O8S2/c1-4-27-18(22)12-7-10-8-13(15(19)17(16(10)21-12)29-31(3,25)26)28-11-5-6-14(20-9-11)30(2,23)24/h5-9,21H,4H2,1-3H3
InChIKeyPAYOVYXTKLAYFE-UHFFFAOYSA-N
XLogP2.41
TPSA141.72 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.47
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-fluoro-7-methylsulfonyloxy-5-[(6-methylsulfonyl-3-pyridinyl)oxy]-1H-indole-2-carboxylate?
The IUPAC name of ethyl 6-fluoro-7-methylsulfonyloxy-5-[(6-methylsulfonyl-3-pyridinyl)oxy]-1H-indole-2-carboxylate (CID 58237123) is ethyl 6-fluoro-7-methylsulfonyloxy-5-[(6-methylsulfonyl-3-pyridinyl)oxy]-1H-indole-2-carboxylate.
What is the SMILES notation for ethyl 6-fluoro-7-methylsulfonyloxy-5-[(6-methylsulfonyl-3-pyridinyl)oxy]-1H-indole-2-carboxylate?
The canonical SMILES for ethyl 6-fluoro-7-methylsulfonyloxy-5-[(6-methylsulfonyl-3-pyridinyl)oxy]-1H-indole-2-carboxylate is CCOC(=O)c1cc2cc(Oc3ccc(S(C)(=O)=O)nc3)c(F)c(OS(C)(=O)=O)c2[nH]1.
What is the InChIKey of ethyl 6-fluoro-7-methylsulfonyloxy-5-[(6-methylsulfonyl-3-pyridinyl)oxy]-1H-indole-2-carboxylate?
The InChIKey is PAYOVYXTKLAYFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN2O8S2/c1-4-27-18(22)12-7-10-8-13(15(19)17(16(10)21-12)29-31(3,25)26)28-11-5-6-14(20-9-11)30(2,23)24/h5-9,21H,4H2,1-3H3.
What are the key properties of ethyl 6-fluoro-7-methylsulfonyloxy-5-[(6-methylsulfonyl-3-pyridinyl)oxy]-1H-indole-2-carboxylate?
ethyl 6-fluoro-7-methylsulfonyloxy-5-[(6-methylsulfonyl-3-pyridinyl)oxy]-1H-indole-2-carboxylate has a molecular weight of 472.47 g/mol, XLogP of 2.41, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-fluoro-7-methylsulfonyloxy-5-[(6-methylsulfonyl-3-pyridinyl)oxy]-1H-indole-2-carboxylate is sourced from PubChem (CID 58237123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).