tert-butyl (3S)-3-cyclohexyl-4-[(2S)-2-[(5-fluoro-3-methylsulfonylindol-1-yl)methyl]pyrrolidin-1-yl]-4-oxobutanoate;tert-butyl (2S)-2-[(5-fluoro-3-methylsulfonylindol-1-yl)methyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate;(2S)-2-cyclohexyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid;5-fluoro-1H-indole;5-fluoro-3-methylsulfonyl-1H-indole;5-fluoro-3-methylsulfonyl-1-[[(2S)-pyrrolidin-2-yl]methyl]indole;hydrochloride

C109H145ClF5N9O22S5 — CID 165003241

IUPACtert-butyl (3S)-3-cyclohexyl-4-[(2S)-2-[(5-fluoro-3-methylsulfonylindol-1-yl)methyl]pyrrolidin-1-yl]-4-oxobutanoate;tert-butyl (2S)-2-[(5-fluoro-3-methylsulfonylindol-1-yl)methyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate;(2S)-2-cyclohexyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid;5-fluoro-1H-indole;5-fluoro-3-methylsulfonyl-1H-indole;5-fluoro-3-methylsulfonyl-1-[[(2S)-pyrrolidin-2-yl]methyl]indole;hydrochloride
SMILESCC(C)(C)OC(=O)C[C@H](C(=O)N1CCC[C@H]1Cn1cc(S(C)(=O)=O)c2cc(F)ccc21)C1CCCCC1.CC(C)(C)OC(=O)C[C@H](C(=O)O)C1CCCCC1.CC(C)(C)OC(=O)N1CCC[C@H]1Cn1cc(S(C)(=O)=O)c2cc(F)ccc21.CS(=O)(=O)c1c[nH]c2ccc(F)cc12.CS(=O)(=O)c1cn(C[C@@H]2CCCN2)c2ccc(F)cc12.Cc1ccc(S(=O)(=O)OC[C@@H]2CCCN2C(=O)OC(C)(C)C)cc1.Cl.Fc1ccc2[nH]ccc2c1
InChIInChI=1S/C28H39FN2O5S.C19H25FN2O4S.C17H25NO5S.C14H17FN2O2S.C14H24O4.C9H8FNO2S.C8H6FN.ClH/c1-28(2,3)36-26(32)16-22(19-9-6-5-7-10-19)27(33)31-14-8-11-21(31)17-30-18-25(37(4,34)35)23-15-20(29)12-13-24(23)30;1-19(2,3)26-18(23)22-9-5-6-14(22)11-21-12-17(27(4,24)25)15-10-13(20)7-8-16(15)21;1-13-7-9-15(10-8-13)24(20,21)22-12-14-6-5-11-18(14)16(19)23-17(2,3)4;1-20(18,19)14-9-17(8-11-3-2-6-16-11)13-5-4-10(15)7-12(13)14;1-14(2,3)18-12(15)9-11(13(16)17)10-7-5-4-6-8-10;1-14(12,13)9-5-11-8-3-2-6(10)4-7(8)9;9-7-1-2-8-6(5-7)3-4-10-8;/h12-13,15,18-19,21-22H,5-11,14,16-17H2,1-4H3;7-8,10,12,14H,5-6,9,11H2,1-4H3;7-10,14H,5-6,11-12H2,1-4H3;4-5,7,9,11,16H,2-3,6,8H2,1H3;10-11H,4-9H2,1-3H3,(H,16,17);2-5,11H,1H3;1-5,10H;1H/t21-,22-;2*14-;2*11-;;;/m00000.../s1
InChIKeyROWVTLXDZRNNIO-QONKLVDUSA-N
MW2224.18 g/mol
LogP21.16
Rot. Bonds22

About tert-butyl (3S)-3-cyclohexyl-4-[(2S)-2-[(5-fluoro-3-methylsulfonylindol-1-yl)methyl]pyrrolidin-1-yl]-4-oxobutanoate;tert-butyl (2S)-2-[(5-fluoro-3-methylsulfonylindol-1-yl)methyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate;(2S)-2-cyclohexyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid;5-fluoro-1H-indole;5-fluoro-3-methylsulfonyl-1H-indole;5-fluoro-3-methylsulfonyl-1-[[(2S)-pyrrolidin-2-yl]methyl]indole;hydrochloride

tert-butyl (3S)-3-cyclohexyl-4-[(2S)-2-[(5-fluoro-3-methylsulfonylindol-1-yl)methyl]pyrrolidin-1-yl]-4-oxobutanoate;tert-butyl (2S)-2-[(5-fluoro-3-methylsulfonylindol-1-yl)methyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate;(2S)-2-cyclohexyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid;5-fluoro-1H-indole;5-fluoro-3-methylsulfonyl-1H-indole;5-fluoro-3-methylsulfonyl-1-[[(2S)-pyrrolidin-2-yl]methyl]indole;hydrochloride (PubChem CID 165003241) has the molecular formula C109H145ClF5N9O22S5 and a molecular weight of 2224.18 g/mol. Its IUPAC name is tert-butyl (3S)-3-cyclohexyl-4-[(2S)-2-[(5-fluoro-3-methylsulfonylindol-1-yl)methyl]pyrrolidin-1-yl]-4-oxobutanoate;tert-butyl (2S)-2-[(5-fluoro-3-methylsulfonylindol-1-yl)methyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate;(2S)-2-cyclohexyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid;5-fluoro-1H-indole;5-fluoro-3-methylsulfonyl-1H-indole;5-fluoro-3-methylsulfonyl-1-[[(2S)-pyrrolidin-2-yl]methyl]indole;hydrochloride.

Molecular Properties

Compound Nametert-butyl (3S)-3-cyclohexyl-4-[(2S)-2-[(5-fluoro-3-methylsulfonylindol-1-yl)methyl]pyrrolidin-1-yl]-4-oxobutanoate;tert-butyl (2S)-2-[(5-fluoro-3-methylsulfonylindol-1-yl)methyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate;(2S)-2-cyclohexyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid;5-fluoro-1H-indole;5-fluoro-3-methylsulfonyl-1H-indole;5-fluoro-3-methylsulfonyl-1-[[(2S)-pyrrolidin-2-yl]methyl]indole;hydrochloride
PubChem CID165003241
Molecular FormulaC109H145ClF5N9O22S5
Molecular Weight2224.18 g/mol
Exact Mass2221.87
IUPAC Nametert-butyl (3S)-3-cyclohexyl-4-[(2S)-2-[(5-fluoro-3-methylsulfonylindol-1-yl)methyl]pyrrolidin-1-yl]-4-oxobutanoate;tert-butyl (2S)-2-[(5-fluoro-3-methylsulfonylindol-1-yl)methyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate;(2S)-2-cyclohexyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid;5-fluoro-1H-indole;5-fluoro-3-methylsulfonyl-1H-indole;5-fluoro-3-methylsulfonyl-1-[[(2S)-pyrrolidin-2-yl]methyl]indole;hydrochloride
SMILESCC(C)(C)OC(=O)C[C@H](C(=O)N1CCC[C@H]1Cn1cc(S(C)(=O)=O)c2cc(F)ccc21)C1CCCCC1.CC(C)(C)OC(=O)C[C@H](C(=O)O)C1CCCCC1.CC(C)(C)OC(=O)N1CCC[C@H]1Cn1cc(S(C)(=O)=O)c2cc(F)ccc21.CS(=O)(=O)c1c[nH]c2ccc(F)cc12.CS(=O)(=O)c1cn(C[C@@H]2CCCN2)c2ccc(F)cc12.Cc1ccc(S(=O)(=O)OC[C@@H]2CCCN2C(=O)OC(C)(C)C)cc1.Cl.Fc1ccc2[nH]ccc2c1
InChIInChI=1S/C28H39FN2O5S.C19H25FN2O4S.C17H25NO5S.C14H17FN2O2S.C14H24O4.C9H8FNO2S.C8H6FN.ClH/c1-28(2,3)36-26(32)16-22(19-9-6-5-7-10-19)27(33)31-14-8-11-21(31)17-30-18-25(37(4,34)35)23-15-20(29)12-13-24(23)30;1-19(2,3)26-18(23)22-9-5-6-14(22)11-21-12-17(27(4,24)25)15-10-13(20)7-8-16(15)21;1-13-7-9-15(10-8-13)24(20,21)22-12-14-6-5-11-18(14)16(19)23-17(2,3)4;1-20(18,19)14-9-17(8-11-3-2-6-16-11)13-5-4-10(15)7-12(13)14;1-14(2,3)18-12(15)9-11(13(16)17)10-7-5-4-6-8-10;1-14(12,13)9-5-11-8-3-2-6(10)4-7(8)9;9-7-1-2-8-6(5-7)3-4-10-8;/h12-13,15,18-19,21-22H,5-11,14,16-17H2,1-4H3;7-8,10,12,14H,5-6,9,11H2,1-4H3;7-10,14H,5-6,11-12H2,1-4H3;4-5,7,9,11,16H,2-3,6,8H2,1H3;10-11H,4-9H2,1-3H3,(H,16,17);2-5,11H,1H3;1-5,10H;1H/t21-,22-;2*14-;2*11-;;;/m00000.../s1
InChIKeyROWVTLXDZRNNIO-QONKLVDUSA-N
XLogP21.16
TPSA407.62 Ų
H-Bond Donors4
H-Bond Acceptors25
Rotatable Bonds22
Heavy Atoms151
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002224.18
LogP ≤ 521.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze tert-butyl (3S)-3-cyclohexyl-4-[(2S)-2-[(5-fluoro-3-methylsulfonylindol-1-yl)methyl]pyrrolidin-1-yl]-4-oxobutanoate;tert-butyl (2S)-2-[(5-fluoro-3-methylsulfonylindol-1-yl)methyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate;(2S)-2-cyclohexyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid;5-fluoro-1H-indole;5-fluoro-3-methylsulfonyl-1H-indole;5-fluoro-3-methylsulfonyl-1-[[(2S)-pyrrolidin-2-yl]methyl]indole;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-cyclohexyl-4-[(2S)-2-[(5-fluoro-3-methylsulfonylindol-1-yl)methyl]pyrrolidin-1-yl]-4-oxobutanoate;tert-butyl (2S)-2-[(5-fluoro-3-methylsulfonylindol-1-yl)methyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate;(2S)-2-cyclohexyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid;5-fluoro-1H-indole;5-fluoro-3-methylsulfonyl-1H-indole;5-fluoro-3-methylsulfonyl-1-[[(2S)-pyrrolidin-2-yl]methyl]indole;hydrochloride?
The IUPAC name of tert-butyl (3S)-3-cyclohexyl-4-[(2S)-2-[(5-fluoro-3-methylsulfonylindol-1-yl)methyl]pyrrolidin-1-yl]-4-oxobutanoate;tert-butyl (2S)-2-[(5-fluoro-3-methylsulfonylindol-1-yl)methyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate;(2S)-2-cyclohexyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid;5-fluoro-1H-indole;5-fluoro-3-methylsulfonyl-1H-indole;5-fluoro-3-methylsulfonyl-1-[[(2S)-pyrrolidin-2-yl]methyl]indole;hydrochloride (CID 165003241) is tert-butyl (3S)-3-cyclohexyl-4-[(2S)-2-[(5-fluoro-3-methylsulfonylindol-1-yl)methyl]pyrrolidin-1-yl]-4-oxobutanoate;tert-butyl (2S)-2-[(5-fluoro-3-methylsulfonylindol-1-yl)methyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate;(2S)-2-cyclohexyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid;5-fluoro-1H-indole;5-fluoro-3-methylsulfonyl-1H-indole;5-fluoro-3-methylsulfonyl-1-[[(2S)-pyrrolidin-2-yl]methyl]indole;hydrochloride.
What is the SMILES notation for tert-butyl (3S)-3-cyclohexyl-4-[(2S)-2-[(5-fluoro-3-methylsulfonylindol-1-yl)methyl]pyrrolidin-1-yl]-4-oxobutanoate;tert-butyl (2S)-2-[(5-fluoro-3-methylsulfonylindol-1-yl)methyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate;(2S)-2-cyclohexyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid;5-fluoro-1H-indole;5-fluoro-3-methylsulfonyl-1H-indole;5-fluoro-3-methylsulfonyl-1-[[(2S)-pyrrolidin-2-yl]methyl]indole;hydrochloride?
The canonical SMILES for tert-butyl (3S)-3-cyclohexyl-4-[(2S)-2-[(5-fluoro-3-methylsulfonylindol-1-yl)methyl]pyrrolidin-1-yl]-4-oxobutanoate;tert-butyl (2S)-2-[(5-fluoro-3-methylsulfonylindol-1-yl)methyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate;(2S)-2-cyclohexyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid;5-fluoro-1H-indole;5-fluoro-3-methylsulfonyl-1H-indole;5-fluoro-3-methylsulfonyl-1-[[(2S)-pyrrolidin-2-yl]methyl]indole;hydrochloride is CC(C)(C)OC(=O)C[C@H](C(=O)N1CCC[C@H]1Cn1cc(S(C)(=O)=O)c2cc(F)ccc21)C1CCCCC1.CC(C)(C)OC(=O)C[C@H](C(=O)O)C1CCCCC1.CC(C)(C)OC(=O)N1CCC[C@H]1Cn1cc(S(C)(=O)=O)c2cc(F)ccc21.CS(=O)(=O)c1c[nH]c2ccc(F)cc12.CS(=O)(=O)c1cn(C[C@@H]2CCCN2)c2ccc(F)cc12.Cc1ccc(S(=O)(=O)OC[C@@H]2CCCN2C(=O)OC(C)(C)C)cc1.Cl.Fc1ccc2[nH]ccc2c1.
What is the InChIKey of tert-butyl (3S)-3-cyclohexyl-4-[(2S)-2-[(5-fluoro-3-methylsulfonylindol-1-yl)methyl]pyrrolidin-1-yl]-4-oxobutanoate;tert-butyl (2S)-2-[(5-fluoro-3-methylsulfonylindol-1-yl)methyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate;(2S)-2-cyclohexyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid;5-fluoro-1H-indole;5-fluoro-3-methylsulfonyl-1H-indole;5-fluoro-3-methylsulfonyl-1-[[(2S)-pyrrolidin-2-yl]methyl]indole;hydrochloride?
The InChIKey is ROWVTLXDZRNNIO-QONKLVDUSA-N. The full InChI is InChI=1S/C28H39FN2O5S.C19H25FN2O4S.C17H25NO5S.C14H17FN2O2S.C14H24O4.C9H8FNO2S.C8H6FN.ClH/c1-28(2,3)36-26(32)16-22(19-9-6-5-7-10-19)27(33)31-14-8-11-21(31)17-30-18-25(37(4,34)35)23-15-20(29)12-13-24(23)30;1-19(2,3)26-18(23)22-9-5-6-14(22)11-21-12-17(27(4,24)25)15-10-13(20)7-8-16(15)21;1-13-7-9-15(10-8-13)24(20,21)22-12-14-6-5-11-18(14)16(19)23-17(2,3)4;1-20(18,19)14-9-17(8-11-3-2-6-16-11)13-5-4-10(15)7-12(13)14;1-14(2,3)18-12(15)9-11(13(16)17)10-7-5-4-6-8-10;1-14(12,13)9-5-11-8-3-2-6(10)4-7(8)9;9-7-1-2-8-6(5-7)3-4-10-8;/h12-13,15,18-19,21-22H,5-11,14,16-17H2,1-4H3;7-8,10,12,14H,5-6,9,11H2,1-4H3;7-10,14H,5-6,11-12H2,1-4H3;4-5,7,9,11,16H,2-3,6,8H2,1H3;10-11H,4-9H2,1-3H3,(H,16,17);2-5,11H,1H3;1-5,10H;1H/t21-,22-;2*14-;2*11-;;;/m00000.../s1.
What are the key properties of tert-butyl (3S)-3-cyclohexyl-4-[(2S)-2-[(5-fluoro-3-methylsulfonylindol-1-yl)methyl]pyrrolidin-1-yl]-4-oxobutanoate;tert-butyl (2S)-2-[(5-fluoro-3-methylsulfonylindol-1-yl)methyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate;(2S)-2-cyclohexyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid;5-fluoro-1H-indole;5-fluoro-3-methylsulfonyl-1H-indole;5-fluoro-3-methylsulfonyl-1-[[(2S)-pyrrolidin-2-yl]methyl]indole;hydrochloride?
tert-butyl (3S)-3-cyclohexyl-4-[(2S)-2-[(5-fluoro-3-methylsulfonylindol-1-yl)methyl]pyrrolidin-1-yl]-4-oxobutanoate;tert-butyl (2S)-2-[(5-fluoro-3-methylsulfonylindol-1-yl)methyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate;(2S)-2-cyclohexyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid;5-fluoro-1H-indole;5-fluoro-3-methylsulfonyl-1H-indole;5-fluoro-3-methylsulfonyl-1-[[(2S)-pyrrolidin-2-yl]methyl]indole;hydrochloride has a molecular weight of 2224.18 g/mol, XLogP of 21.16, 22 rotatable bonds, 4 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-cyclohexyl-4-[(2S)-2-[(5-fluoro-3-methylsulfonylindol-1-yl)methyl]pyrrolidin-1-yl]-4-oxobutanoate;tert-butyl (2S)-2-[(5-fluoro-3-methylsulfonylindol-1-yl)methyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate;(2S)-2-cyclohexyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid;5-fluoro-1H-indole;5-fluoro-3-methylsulfonyl-1H-indole;5-fluoro-3-methylsulfonyl-1-[[(2S)-pyrrolidin-2-yl]methyl]indole;hydrochloride is sourced from PubChem (CID 165003241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).