ethyl 5-[[(2S,3R)-1-[4-[(1S)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]-3-(4-fluorophenyl)pyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate

C36H44F2N4O6 — CID 118089122

IUPACethyl 5-[[(2S,3R)-1-[4-[(1S)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]-3-(4-fluorophenyl)pyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate
SMILESCCOC(=O)c1cc2cc(NC(=O)[C@@H]3[C@@H](c4ccc(F)cc4)CCN3C(=O)C3CCC([C@@H](CF)NC(=O)OC(C)(C)C)CC3)ccc2[nH]1
InChIInChI=1S/C36H44F2N4O6/c1-5-47-34(45)29-19-24-18-26(14-15-28(24)40-29)39-32(43)31-27(21-10-12-25(38)13-11-21)16-17-42(31)33(44)23-8-6-22(7-9-23)30(20-37)41-35(46)48-36(2,3)4/h10-15,18-19,22-23,27,30-31,40H,5-9,16-17,20H2,1-4H3,(H,39,43)(H,41,46)/t22?,23?,27-,30-,31+/m1/s1
InChIKeyOLTBHFQHILDHFM-FKEOSUNBSA-N
MW666.77 g/mol
LogP6.48
Rot. Bonds9

About ethyl 5-[[(2S,3R)-1-[4-[(1S)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]-3-(4-fluorophenyl)pyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate

ethyl 5-[[(2S,3R)-1-[4-[(1S)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]-3-(4-fluorophenyl)pyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate (PubChem CID 118089122) has the molecular formula C36H44F2N4O6 and a molecular weight of 666.77 g/mol. Its IUPAC name is ethyl 5-[[(2S,3R)-1-[4-[(1S)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]-3-(4-fluorophenyl)pyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[(2S,3R)-1-[4-[(1S)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]-3-(4-fluorophenyl)pyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate
PubChem CID118089122
Molecular FormulaC36H44F2N4O6
Molecular Weight666.77 g/mol
Exact Mass666.32
IUPAC Nameethyl 5-[[(2S,3R)-1-[4-[(1S)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]-3-(4-fluorophenyl)pyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate
SMILESCCOC(=O)c1cc2cc(NC(=O)[C@@H]3[C@@H](c4ccc(F)cc4)CCN3C(=O)C3CCC([C@@H](CF)NC(=O)OC(C)(C)C)CC3)ccc2[nH]1
InChIInChI=1S/C36H44F2N4O6/c1-5-47-34(45)29-19-24-18-26(14-15-28(24)40-29)39-32(43)31-27(21-10-12-25(38)13-11-21)16-17-42(31)33(44)23-8-6-22(7-9-23)30(20-37)41-35(46)48-36(2,3)4/h10-15,18-19,22-23,27,30-31,40H,5-9,16-17,20H2,1-4H3,(H,39,43)(H,41,46)/t22?,23?,27-,30-,31+/m1/s1
InChIKeyOLTBHFQHILDHFM-FKEOSUNBSA-N
XLogP6.48
TPSA129.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.77
LogP ≤ 56.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze ethyl 5-[[(2S,3R)-1-[4-[(1S)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]-3-(4-fluorophenyl)pyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[(2S,3R)-1-[4-[(1S)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]-3-(4-fluorophenyl)pyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate?
The IUPAC name of ethyl 5-[[(2S,3R)-1-[4-[(1S)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]-3-(4-fluorophenyl)pyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate (CID 118089122) is ethyl 5-[[(2S,3R)-1-[4-[(1S)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]-3-(4-fluorophenyl)pyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate.
What is the SMILES notation for ethyl 5-[[(2S,3R)-1-[4-[(1S)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]-3-(4-fluorophenyl)pyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate?
The canonical SMILES for ethyl 5-[[(2S,3R)-1-[4-[(1S)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]-3-(4-fluorophenyl)pyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate is CCOC(=O)c1cc2cc(NC(=O)[C@@H]3[C@@H](c4ccc(F)cc4)CCN3C(=O)C3CCC([C@@H](CF)NC(=O)OC(C)(C)C)CC3)ccc2[nH]1.
What is the InChIKey of ethyl 5-[[(2S,3R)-1-[4-[(1S)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]-3-(4-fluorophenyl)pyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate?
The InChIKey is OLTBHFQHILDHFM-FKEOSUNBSA-N. The full InChI is InChI=1S/C36H44F2N4O6/c1-5-47-34(45)29-19-24-18-26(14-15-28(24)40-29)39-32(43)31-27(21-10-12-25(38)13-11-21)16-17-42(31)33(44)23-8-6-22(7-9-23)30(20-37)41-35(46)48-36(2,3)4/h10-15,18-19,22-23,27,30-31,40H,5-9,16-17,20H2,1-4H3,(H,39,43)(H,41,46)/t22?,23?,27-,30-,31+/m1/s1.
What are the key properties of ethyl 5-[[(2S,3R)-1-[4-[(1S)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]-3-(4-fluorophenyl)pyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate?
ethyl 5-[[(2S,3R)-1-[4-[(1S)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]-3-(4-fluorophenyl)pyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate has a molecular weight of 666.77 g/mol, XLogP of 6.48, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[(2S,3R)-1-[4-[(1S)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]-3-(4-fluorophenyl)pyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate is sourced from PubChem (CID 118089122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).