ethyl 3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-7-[(1S)-1-[6-oxo-2-(phenylmethoxycarbonylaminomethyl)-5-oxa-7-azaspiro[3.4]octan-7-yl]ethyl]-1H-indole-2-carboxylate

C36H38FN3O8S — CID 164675423

IUPACethyl 3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-7-[(1S)-1-[6-oxo-2-(phenylmethoxycarbonylaminomethyl)-5-oxa-7-azaspiro[3.4]octan-7-yl]ethyl]-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2c([C@H](C)N3CC4(CC(CNC(=O)OCc5ccccc5)C4)OC3=O)cccc2c1-c1ccc(CS(C)(=O)=O)c(F)c1
InChIInChI=1S/C36H38FN3O8S/c1-4-46-33(41)32-30(25-13-14-26(29(37)15-25)20-49(3,44)45)28-12-8-11-27(31(28)39-32)22(2)40-21-36(48-35(40)43)16-24(17-36)18-38-34(42)47-19-23-9-6-5-7-10-23/h5-15,22,24,39H,4,16-21H2,1-3H3,(H,38,42)/t22-,24?,36?/m0/s1
InChIKeyHQSZCATUUJJAOQ-BQHNXEPISA-N
MW691.78 g/mol
LogP6.28
Rot. Bonds11

About ethyl 3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-7-[(1S)-1-[6-oxo-2-(phenylmethoxycarbonylaminomethyl)-5-oxa-7-azaspiro[3.4]octan-7-yl]ethyl]-1H-indole-2-carboxylate

ethyl 3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-7-[(1S)-1-[6-oxo-2-(phenylmethoxycarbonylaminomethyl)-5-oxa-7-azaspiro[3.4]octan-7-yl]ethyl]-1H-indole-2-carboxylate (PubChem CID 164675423) has the molecular formula C36H38FN3O8S and a molecular weight of 691.78 g/mol. Its IUPAC name is ethyl 3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-7-[(1S)-1-[6-oxo-2-(phenylmethoxycarbonylaminomethyl)-5-oxa-7-azaspiro[3.4]octan-7-yl]ethyl]-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-7-[(1S)-1-[6-oxo-2-(phenylmethoxycarbonylaminomethyl)-5-oxa-7-azaspiro[3.4]octan-7-yl]ethyl]-1H-indole-2-carboxylate
PubChem CID164675423
Molecular FormulaC36H38FN3O8S
Molecular Weight691.78 g/mol
Exact Mass691.24
IUPAC Nameethyl 3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-7-[(1S)-1-[6-oxo-2-(phenylmethoxycarbonylaminomethyl)-5-oxa-7-azaspiro[3.4]octan-7-yl]ethyl]-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2c([C@H](C)N3CC4(CC(CNC(=O)OCc5ccccc5)C4)OC3=O)cccc2c1-c1ccc(CS(C)(=O)=O)c(F)c1
InChIInChI=1S/C36H38FN3O8S/c1-4-46-33(41)32-30(25-13-14-26(29(37)15-25)20-49(3,44)45)28-12-8-11-27(31(28)39-32)22(2)40-21-36(48-35(40)43)16-24(17-36)18-38-34(42)47-19-23-9-6-5-7-10-23/h5-15,22,24,39H,4,16-21H2,1-3H3,(H,38,42)/t22-,24?,36?/m0/s1
InChIKeyHQSZCATUUJJAOQ-BQHNXEPISA-N
XLogP6.28
TPSA144.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.78
LogP ≤ 56.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze ethyl 3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-7-[(1S)-1-[6-oxo-2-(phenylmethoxycarbonylaminomethyl)-5-oxa-7-azaspiro[3.4]octan-7-yl]ethyl]-1H-indole-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-7-[(1S)-1-[6-oxo-2-(phenylmethoxycarbonylaminomethyl)-5-oxa-7-azaspiro[3.4]octan-7-yl]ethyl]-1H-indole-2-carboxylate?
The IUPAC name of ethyl 3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-7-[(1S)-1-[6-oxo-2-(phenylmethoxycarbonylaminomethyl)-5-oxa-7-azaspiro[3.4]octan-7-yl]ethyl]-1H-indole-2-carboxylate (CID 164675423) is ethyl 3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-7-[(1S)-1-[6-oxo-2-(phenylmethoxycarbonylaminomethyl)-5-oxa-7-azaspiro[3.4]octan-7-yl]ethyl]-1H-indole-2-carboxylate.
What is the SMILES notation for ethyl 3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-7-[(1S)-1-[6-oxo-2-(phenylmethoxycarbonylaminomethyl)-5-oxa-7-azaspiro[3.4]octan-7-yl]ethyl]-1H-indole-2-carboxylate?
The canonical SMILES for ethyl 3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-7-[(1S)-1-[6-oxo-2-(phenylmethoxycarbonylaminomethyl)-5-oxa-7-azaspiro[3.4]octan-7-yl]ethyl]-1H-indole-2-carboxylate is CCOC(=O)c1[nH]c2c([C@H](C)N3CC4(CC(CNC(=O)OCc5ccccc5)C4)OC3=O)cccc2c1-c1ccc(CS(C)(=O)=O)c(F)c1.
What is the InChIKey of ethyl 3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-7-[(1S)-1-[6-oxo-2-(phenylmethoxycarbonylaminomethyl)-5-oxa-7-azaspiro[3.4]octan-7-yl]ethyl]-1H-indole-2-carboxylate?
The InChIKey is HQSZCATUUJJAOQ-BQHNXEPISA-N. The full InChI is InChI=1S/C36H38FN3O8S/c1-4-46-33(41)32-30(25-13-14-26(29(37)15-25)20-49(3,44)45)28-12-8-11-27(31(28)39-32)22(2)40-21-36(48-35(40)43)16-24(17-36)18-38-34(42)47-19-23-9-6-5-7-10-23/h5-15,22,24,39H,4,16-21H2,1-3H3,(H,38,42)/t22-,24?,36?/m0/s1.
What are the key properties of ethyl 3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-7-[(1S)-1-[6-oxo-2-(phenylmethoxycarbonylaminomethyl)-5-oxa-7-azaspiro[3.4]octan-7-yl]ethyl]-1H-indole-2-carboxylate?
ethyl 3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-7-[(1S)-1-[6-oxo-2-(phenylmethoxycarbonylaminomethyl)-5-oxa-7-azaspiro[3.4]octan-7-yl]ethyl]-1H-indole-2-carboxylate has a molecular weight of 691.78 g/mol, XLogP of 6.28, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-7-[(1S)-1-[6-oxo-2-(phenylmethoxycarbonylaminomethyl)-5-oxa-7-azaspiro[3.4]octan-7-yl]ethyl]-1H-indole-2-carboxylate is sourced from PubChem (CID 164675423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).