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

C37H53FN4O7 — CID 118088886

IUPACethyl 5-[[(2S,3R)-1-[4-[(1S)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]-3-(4-methoxycyclohexyl)pyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate
SMILESCCOC(=O)c1cc2cc(NC(=O)[C@@H]3[C@@H](C4CCC(OC)CC4)CCN3C(=O)C3CCC([C@@H](CF)NC(=O)OC(C)(C)C)CC3)ccc2[nH]1
InChIInChI=1S/C37H53FN4O7/c1-6-48-35(45)30-20-25-19-26(13-16-29(25)40-30)39-33(43)32-28(22-11-14-27(47-5)15-12-22)17-18-42(32)34(44)24-9-7-23(8-10-24)31(21-38)41-36(46)49-37(2,3)4/h13,16,19-20,22-24,27-28,31-32,40H,6-12,14-15,17-18,21H2,1-5H3,(H,39,43)(H,41,46)/t22?,23?,24?,27?,28-,31-,32+/m1/s1
InChIKeyOHBOLZLGEGDQJK-FABXZNQPSA-N
MW684.85 g/mol
LogP6.37
Rot. Bonds10

About ethyl 5-[[(2S,3R)-1-[4-[(1S)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]-3-(4-methoxycyclohexyl)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-methoxycyclohexyl)pyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate (PubChem CID 118088886) has the molecular formula C37H53FN4O7 and a molecular weight of 684.85 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-methoxycyclohexyl)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-methoxycyclohexyl)pyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate
PubChem CID118088886
Molecular FormulaC37H53FN4O7
Molecular Weight684.85 g/mol
Exact Mass684.39
IUPAC Nameethyl 5-[[(2S,3R)-1-[4-[(1S)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]-3-(4-methoxycyclohexyl)pyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate
SMILESCCOC(=O)c1cc2cc(NC(=O)[C@@H]3[C@@H](C4CCC(OC)CC4)CCN3C(=O)C3CCC([C@@H](CF)NC(=O)OC(C)(C)C)CC3)ccc2[nH]1
InChIInChI=1S/C37H53FN4O7/c1-6-48-35(45)30-20-25-19-26(13-16-29(25)40-30)39-33(43)32-28(22-11-14-27(47-5)15-12-22)17-18-42(32)34(44)24-9-7-23(8-10-24)31(21-38)41-36(46)49-37(2,3)4/h13,16,19-20,22-24,27-28,31-32,40H,6-12,14-15,17-18,21H2,1-5H3,(H,39,43)(H,41,46)/t22?,23?,24?,27?,28-,31-,32+/m1/s1
InChIKeyOHBOLZLGEGDQJK-FABXZNQPSA-N
XLogP6.37
TPSA139.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.85
LogP ≤ 56.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-methoxycyclohexyl)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-methoxycyclohexyl)pyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate (CID 118088886) is ethyl 5-[[(2S,3R)-1-[4-[(1S)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]-3-(4-methoxycyclohexyl)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-methoxycyclohexyl)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-methoxycyclohexyl)pyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate is CCOC(=O)c1cc2cc(NC(=O)[C@@H]3[C@@H](C4CCC(OC)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-methoxycyclohexyl)pyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate?
The InChIKey is OHBOLZLGEGDQJK-FABXZNQPSA-N. The full InChI is InChI=1S/C37H53FN4O7/c1-6-48-35(45)30-20-25-19-26(13-16-29(25)40-30)39-33(43)32-28(22-11-14-27(47-5)15-12-22)17-18-42(32)34(44)24-9-7-23(8-10-24)31(21-38)41-36(46)49-37(2,3)4/h13,16,19-20,22-24,27-28,31-32,40H,6-12,14-15,17-18,21H2,1-5H3,(H,39,43)(H,41,46)/t22?,23?,24?,27?,28-,31-,32+/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-methoxycyclohexyl)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-methoxycyclohexyl)pyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate has a molecular weight of 684.85 g/mol, XLogP of 6.37, 10 rotatable bonds, 3 hydrogen bond donors, and 7 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-methoxycyclohexyl)pyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate is sourced from PubChem (CID 118088886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).