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

C37H53FN4O6 — CID 118088736

IUPACethyl 5-[[(2S,3S)-3-cyclohexyl-1-[4-[(1S)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]pyrrolidine-2-carbonyl]amino]-3-methyl-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2ccc(NC(=O)[C@@H]3[C@H](C4CCCCC4)CCN3C(=O)C3CCC([C@@H](CF)NC(=O)OC(C)(C)C)CC3)cc2c1C
InChIInChI=1S/C37H53FN4O6/c1-6-47-35(45)31-22(2)28-20-26(16-17-29(28)40-31)39-33(43)32-27(23-10-8-7-9-11-23)18-19-42(32)34(44)25-14-12-24(13-15-25)30(21-38)41-36(46)48-37(3,4)5/h16-17,20,23-25,27,30,32,40H,6-15,18-19,21H2,1-5H3,(H,39,43)(H,41,46)/t24?,25?,27-,30+,32-/m0/s1
InChIKeyHDQFDUUOXNRLMZ-RXNRSYNZSA-N
MW668.85 g/mol
LogP7.06
Rot. Bonds9

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

ethyl 5-[[(2S,3S)-3-cyclohexyl-1-[4-[(1S)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]pyrrolidine-2-carbonyl]amino]-3-methyl-1H-indole-2-carboxylate (PubChem CID 118088736) has the molecular formula C37H53FN4O6 and a molecular weight of 668.85 g/mol. Its IUPAC name is ethyl 5-[[(2S,3S)-3-cyclohexyl-1-[4-[(1S)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]pyrrolidine-2-carbonyl]amino]-3-methyl-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[(2S,3S)-3-cyclohexyl-1-[4-[(1S)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]pyrrolidine-2-carbonyl]amino]-3-methyl-1H-indole-2-carboxylate
PubChem CID118088736
Molecular FormulaC37H53FN4O6
Molecular Weight668.85 g/mol
Exact Mass668.39
IUPAC Nameethyl 5-[[(2S,3S)-3-cyclohexyl-1-[4-[(1S)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]pyrrolidine-2-carbonyl]amino]-3-methyl-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2ccc(NC(=O)[C@@H]3[C@H](C4CCCCC4)CCN3C(=O)C3CCC([C@@H](CF)NC(=O)OC(C)(C)C)CC3)cc2c1C
InChIInChI=1S/C37H53FN4O6/c1-6-47-35(45)31-22(2)28-20-26(16-17-29(28)40-31)39-33(43)32-27(23-10-8-7-9-11-23)18-19-42(32)34(44)25-14-12-24(13-15-25)30(21-38)41-36(46)48-37(3,4)5/h16-17,20,23-25,27,30,32,40H,6-15,18-19,21H2,1-5H3,(H,39,43)(H,41,46)/t24?,25?,27-,30+,32-/m0/s1
InChIKeyHDQFDUUOXNRLMZ-RXNRSYNZSA-N
XLogP7.06
TPSA129.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.85
LogP ≤ 57.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[(2S,3S)-3-cyclohexyl-1-[4-[(1S)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]pyrrolidine-2-carbonyl]amino]-3-methyl-1H-indole-2-carboxylate?
The IUPAC name of ethyl 5-[[(2S,3S)-3-cyclohexyl-1-[4-[(1S)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]pyrrolidine-2-carbonyl]amino]-3-methyl-1H-indole-2-carboxylate (CID 118088736) is ethyl 5-[[(2S,3S)-3-cyclohexyl-1-[4-[(1S)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]pyrrolidine-2-carbonyl]amino]-3-methyl-1H-indole-2-carboxylate.
What is the SMILES notation for ethyl 5-[[(2S,3S)-3-cyclohexyl-1-[4-[(1S)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]pyrrolidine-2-carbonyl]amino]-3-methyl-1H-indole-2-carboxylate?
The canonical SMILES for ethyl 5-[[(2S,3S)-3-cyclohexyl-1-[4-[(1S)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]pyrrolidine-2-carbonyl]amino]-3-methyl-1H-indole-2-carboxylate is CCOC(=O)c1[nH]c2ccc(NC(=O)[C@@H]3[C@H](C4CCCCC4)CCN3C(=O)C3CCC([C@@H](CF)NC(=O)OC(C)(C)C)CC3)cc2c1C.
What is the InChIKey of ethyl 5-[[(2S,3S)-3-cyclohexyl-1-[4-[(1S)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]pyrrolidine-2-carbonyl]amino]-3-methyl-1H-indole-2-carboxylate?
The InChIKey is HDQFDUUOXNRLMZ-RXNRSYNZSA-N. The full InChI is InChI=1S/C37H53FN4O6/c1-6-47-35(45)31-22(2)28-20-26(16-17-29(28)40-31)39-33(43)32-27(23-10-8-7-9-11-23)18-19-42(32)34(44)25-14-12-24(13-15-25)30(21-38)41-36(46)48-37(3,4)5/h16-17,20,23-25,27,30,32,40H,6-15,18-19,21H2,1-5H3,(H,39,43)(H,41,46)/t24?,25?,27-,30+,32-/m0/s1.
What are the key properties of ethyl 5-[[(2S,3S)-3-cyclohexyl-1-[4-[(1S)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]pyrrolidine-2-carbonyl]amino]-3-methyl-1H-indole-2-carboxylate?
ethyl 5-[[(2S,3S)-3-cyclohexyl-1-[4-[(1S)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]pyrrolidine-2-carbonyl]amino]-3-methyl-1H-indole-2-carboxylate has a molecular weight of 668.85 g/mol, XLogP of 7.06, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[(2S,3S)-3-cyclohexyl-1-[4-[(1S)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]pyrrolidine-2-carbonyl]amino]-3-methyl-1H-indole-2-carboxylate is sourced from PubChem (CID 118088736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).