tert-butyl N-[6-fluoro-2,4-bis(methylsulfonyl)-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate;3,5-dihydroxybenzonitrile;3-ethylazetidine;ethyl 2-chloroacetate;ethyl 2-[3-cyano-5-[[2-[3-cyano-5-(2-ethoxy-2-oxoethoxy)phenoxy]-6-fluoro-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-9H-pyrimido[4,5-b]indol-4-yl]oxy]phenoxy]acetate;bis(ethyl 2-(3-cyano-5-hydroxyphenoxy)acetate);23-fluoro-21-(methylamino)-7-oxo-9,15-dioxa-2,6,17,19,27-pentazahexacyclo[14.10.1.12,4.110,14.018,26.020,25]nonacosa-1(27),10(28),11,13,16,18(26),20(25),21,23-nonaene-12-carbonitrile

C118H121ClF3N21O31S2 — CID 159970059

About tert-butyl N-[6-fluoro-2,4-bis(methylsulfonyl)-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate;3,5-dihydroxybenzonitrile;3-ethylazetidine;ethyl 2-chloroacetate;ethyl 2-[3-cyano-5-[[2-[3-cyano-5-(2-ethoxy-2-oxoethoxy)phenoxy]-6-fluoro-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-9H-pyrimido[4,5-b]indol-4-yl]oxy]phenoxy]acetate;bis(ethyl 2-(3-cyano-5-hydroxyphenoxy)acetate);23-fluoro-21-(methylamino)-7-oxo-9,15-dioxa-2,6,17,19,27-pentazahexacyclo[14.10.1.12,4.110,14.018,26.020,25]nonacosa-1(27),10(28),11,13,16,18(26),20(25),21,23-nonaene-12-carbonitrile

tert-butyl N-[6-fluoro-2,4-bis(methylsulfonyl)-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate;3,5-dihydroxybenzonitrile;3-ethylazetidine;ethyl 2-chloroacetate;ethyl 2-[3-cyano-5-[[2-[3-cyano-5-(2-ethoxy-2-oxoethoxy)phenoxy]-6-fluoro-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-9H-pyrimido[4,5-b]indol-4-yl]oxy]phenoxy]acetate;bis(ethyl 2-(3-cyano-5-hydroxyphenoxy)acetate);23-fluoro-21-(methylamino)-7-oxo-9,15-dioxa-2,6,17,19,27-pentazahexacyclo[14.10.1.12,4.110,14.018,26.020,25]nonacosa-1(27),10(28),11,13,16,18(26),20(25),21,23-nonaene-12-carbonitrile (PubChem CID 159970059) has the molecular formula C118H121ClF3N21O31S2 and a molecular weight of 2485.96 g/mol. Its IUPAC name is tert-butyl N-[6-fluoro-2,4-bis(methylsulfonyl)-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate;3,5-dihydroxybenzonitrile;3-ethylazetidine;ethyl 2-chloroacetate;ethyl 2-[3-cyano-5-[[2-[3-cyano-5-(2-ethoxy-2-oxoethoxy)phenoxy]-6-fluoro-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-9H-pyrimido[4,5-b]indol-4-yl]oxy]phenoxy]acetate;bis(ethyl 2-(3-cyano-5-hydroxyphenoxy)acetate);23-fluoro-21-(methylamino)-7-oxo-9,15-dioxa-2,6,17,19,27-pentazahexacyclo[14.10.1.12,4.110,14.018,26.020,25]nonacosa-1(27),10(28),11,13,16,18(26),20(25),21,23-nonaene-12-carbonitrile.

Molecular Properties

• Compound Name: tert-butyl N-[6-fluoro-2,4-bis(methylsulfonyl)-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate;3,5-dihydroxybenzonitrile;3-ethylazetidine;ethyl 2-chloroacetate;ethyl 2-[3-cyano-5-[[2-[3-cyano-5-(2-ethoxy-2-oxoethoxy)phenoxy]-6-fluoro-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-9H-pyrimido[4,5-b]indol-4-yl]oxy]phenoxy]acetate;bis(ethyl 2-(3-cyano-5-hydroxyphenoxy)acetate);23-fluoro-21-(methylamino)-7-oxo-9,15-dioxa-2,6,17,19,27-pentazahexacyclo[14.10.1.12,4.110,14.018,26.020,25]nonacosa-1(27),10(28),11,13,16,18(26),20(25),21,23-nonaene-12-carbonitrile
• PubChem CID: 159970059
• Molecular Formula: C118H121ClF3N21O31S2
• Molecular Weight: 2485.96 g/mol
• Exact Mass: 2483.76
• IUPAC Name: tert-butyl N-[6-fluoro-2,4-bis(methylsulfonyl)-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate;3,5-dihydroxybenzonitrile;3-ethylazetidine;ethyl 2-chloroacetate;ethyl 2-[3-cyano-5-[[2-[3-cyano-5-(2-ethoxy-2-oxoethoxy)phenoxy]-6-fluoro-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-9H-pyrimido[4,5-b]indol-4-yl]oxy]phenoxy]acetate;bis(ethyl 2-(3-cyano-5-hydroxyphenoxy)acetate);23-fluoro-21-(methylamino)-7-oxo-9,15-dioxa-2,6,17,19,27-pentazahexacyclo[14.10.1.12,4.110,14.018,26.020,25]nonacosa-1(27),10(28),11,13,16,18(26),20(25),21,23-nonaene-12-carbonitrile
• SMILES: CCC1CNC1.CCOC(=O)CCl.CCOC(=O)COc1cc(C#N)cc(Oc2nc(Oc3cc(C#N)cc(OCC(=O)OCC)c3)c3c(n2)[nH]c2c(N(C)C(=O)OC(C)(C)C)cc(F)cc23)c1.CCOC(=O)COc1cc(O)cc(C#N)c1.CCOC(=O)COc1cc(O)cc(C#N)c1.CN(C(=O)OC(C)(C)C)c1cc(F)cc2c1[nH]c1nc(S(C)(=O)=O)nc(S(C)(=O)=O)c12.CNc1cc(F)cc2c1[nH]c1nc3nc(c12)N1CC(CNC(=O)COc2cc(C#N)cc(c2)O3)C1.N#Cc1cc(O)cc(O)c1
• InChI: InChI=1S/C38H35FN6O10.C24H20FN7O3.C18H21FN4O6S2.2C11H11NO4.C7H5NO2.C5H11N.C4H7ClO2/c1-7-49-30(46)19-51-24-9-21(17-40)11-26(15-24)53-35-32-28-13-23(39)14-29(45(6)37(48)55-38(3,4)5)33(28)42-34(32)43-36(44-35)54-27-12-22(18-41)10-25(16-27)52-20-31(47)50-8-2;1-27-18-5-14(25)4-17-20-22(29-21(17)18)30-24-31-23(20)32-9-13(10-32)8-28-19(33)11-34-15-2-12(7-26)3-16(6-15)35-24;1-18(2,3)29-17(24)23(4)11-8-9(19)7-10-12-14(20-13(10)11)21-16(31(6,27)28)22-15(12)30(5,25)26;2*1-2-15-11(14)7-16-10-4-8(6-12)3-9(13)5-10;8-4-5-1-6(9)3-7(10)2-5;1-2-5-3-6-4-5;1-2-7-4(6)3-5/h9-16H,7-8,19-20H2,1-6H3,(H,42,43,44);2-6,13,27H,8-11H2,1H3,(H,28,33)(H,29,30,31);7-8H,1-6H3,(H,20,21,22);2*3-5,13H,2,7H2,1H3;1-3,9-10H;5-6H,2-4H2,1H3;2-3H2,1H3
• InChIKey: OEKWKMHBYLESIR-UHFFFAOYSA-N
• XLogP: 16.95
• TPSA: 737.47 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 46
• Rotatable Bonds: 28
• Heavy Atoms: 176
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2485.96
LogP ≤ 5	16.95
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	46

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-fluoro-2,4-bis(methylsulfonyl)-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate;3,5-dihydroxybenzonitrile;3-ethylazetidine;ethyl 2-chloroacetate;ethyl 2-[3-cyano-5-[[2-[3-cyano-5-(2-ethoxy-2-oxoethoxy)phenoxy]-6-fluoro-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-9H-pyrimido[4,5-b]indol-4-yl]oxy]phenoxy]acetate;bis(ethyl 2-(3-cyano-5-hydroxyphenoxy)acetate);23-fluoro-21-(methylamino)-7-oxo-9,15-dioxa-2,6,17,19,27-pentazahexacyclo[14.10.1.12,4.110,14.018,26.020,25]nonacosa-1(27),10(28),11,13,16,18(26),20(25),21,23-nonaene-12-carbonitrile?

The IUPAC name of tert-butyl N-[6-fluoro-2,4-bis(methylsulfonyl)-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate;3,5-dihydroxybenzonitrile;3-ethylazetidine;ethyl 2-chloroacetate;ethyl 2-[3-cyano-5-[[2-[3-cyano-5-(2-ethoxy-2-oxoethoxy)phenoxy]-6-fluoro-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-9H-pyrimido[4,5-b]indol-4-yl]oxy]phenoxy]acetate;bis(ethyl 2-(3-cyano-5-hydroxyphenoxy)acetate);23-fluoro-21-(methylamino)-7-oxo-9,15-dioxa-2,6,17,19,27-pentazahexacyclo[14.10.1.12,4.110,14.018,26.020,25]nonacosa-1(27),10(28),11,13,16,18(26),20(25),21,23-nonaene-12-carbonitrile (CID 159970059) is tert-butyl N-[6-fluoro-2,4-bis(methylsulfonyl)-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate;3,5-dihydroxybenzonitrile;3-ethylazetidine;ethyl 2-chloroacetate;ethyl 2-[3-cyano-5-[[2-[3-cyano-5-(2-ethoxy-2-oxoethoxy)phenoxy]-6-fluoro-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-9H-pyrimido[4,5-b]indol-4-yl]oxy]phenoxy]acetate;bis(ethyl 2-(3-cyano-5-hydroxyphenoxy)acetate);23-fluoro-21-(methylamino)-7-oxo-9,15-dioxa-2,6,17,19,27-pentazahexacyclo[14.10.1.12,4.110,14.018,26.020,25]nonacosa-1(27),10(28),11,13,16,18(26),20(25),21,23-nonaene-12-carbonitrile.

What is the SMILES notation for tert-butyl N-[6-fluoro-2,4-bis(methylsulfonyl)-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate;3,5-dihydroxybenzonitrile;3-ethylazetidine;ethyl 2-chloroacetate;ethyl 2-[3-cyano-5-[[2-[3-cyano-5-(2-ethoxy-2-oxoethoxy)phenoxy]-6-fluoro-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-9H-pyrimido[4,5-b]indol-4-yl]oxy]phenoxy]acetate;bis(ethyl 2-(3-cyano-5-hydroxyphenoxy)acetate);23-fluoro-21-(methylamino)-7-oxo-9,15-dioxa-2,6,17,19,27-pentazahexacyclo[14.10.1.12,4.110,14.018,26.020,25]nonacosa-1(27),10(28),11,13,16,18(26),20(25),21,23-nonaene-12-carbonitrile?

The canonical SMILES for tert-butyl N-[6-fluoro-2,4-bis(methylsulfonyl)-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate;3,5-dihydroxybenzonitrile;3-ethylazetidine;ethyl 2-chloroacetate;ethyl 2-[3-cyano-5-[[2-[3-cyano-5-(2-ethoxy-2-oxoethoxy)phenoxy]-6-fluoro-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-9H-pyrimido[4,5-b]indol-4-yl]oxy]phenoxy]acetate;bis(ethyl 2-(3-cyano-5-hydroxyphenoxy)acetate);23-fluoro-21-(methylamino)-7-oxo-9,15-dioxa-2,6,17,19,27-pentazahexacyclo[14.10.1.12,4.110,14.018,26.020,25]nonacosa-1(27),10(28),11,13,16,18(26),20(25),21,23-nonaene-12-carbonitrile is CCC1CNC1.CCOC(=O)CCl.CCOC(=O)COc1cc(C#N)cc(Oc2nc(Oc3cc(C#N)cc(OCC(=O)OCC)c3)c3c(n2)[nH]c2c(N(C)C(=O)OC(C)(C)C)cc(F)cc23)c1.CCOC(=O)COc1cc(O)cc(C#N)c1.CCOC(=O)COc1cc(O)cc(C#N)c1.CN(C(=O)OC(C)(C)C)c1cc(F)cc2c1[nH]c1nc(S(C)(=O)=O)nc(S(C)(=O)=O)c12.CNc1cc(F)cc2c1[nH]c1nc3nc(c12)N1CC(CNC(=O)COc2cc(C#N)cc(c2)O3)C1.N#Cc1cc(O)cc(O)c1.

What is the InChIKey of tert-butyl N-[6-fluoro-2,4-bis(methylsulfonyl)-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate;3,5-dihydroxybenzonitrile;3-ethylazetidine;ethyl 2-chloroacetate;ethyl 2-[3-cyano-5-[[2-[3-cyano-5-(2-ethoxy-2-oxoethoxy)phenoxy]-6-fluoro-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-9H-pyrimido[4,5-b]indol-4-yl]oxy]phenoxy]acetate;bis(ethyl 2-(3-cyano-5-hydroxyphenoxy)acetate);23-fluoro-21-(methylamino)-7-oxo-9,15-dioxa-2,6,17,19,27-pentazahexacyclo[14.10.1.12,4.110,14.018,26.020,25]nonacosa-1(27),10(28),11,13,16,18(26),20(25),21,23-nonaene-12-carbonitrile?

The InChIKey is OEKWKMHBYLESIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H35FN6O10.C24H20FN7O3.C18H21FN4O6S2.2C11H11NO4.C7H5NO2.C5H11N.C4H7ClO2/c1-7-49-30(46)19-51-24-9-21(17-40)11-26(15-24)53-35-32-28-13-23(39)14-29(45(6)37(48)55-38(3,4)5)33(28)42-34(32)43-36(44-35)54-27-12-22(18-41)10-25(16-27)52-20-31(47)50-8-2;1-27-18-5-14(25)4-17-20-22(29-21(17)18)30-24-31-23(20)32-9-13(10-32)8-28-19(33)11-34-15-2-12(7-26)3-16(6-15)35-24;1-18(2,3)29-17(24)23(4)11-8-9(19)7-10-12-14(20-13(10)11)21-16(31(6,27)28)22-15(12)30(5,25)26;2*1-2-15-11(14)7-16-10-4-8(6-12)3-9(13)5-10;8-4-5-1-6(9)3-7(10)2-5;1-2-5-3-6-4-5;1-2-7-4(6)3-5/h9-16H,7-8,19-20H2,1-6H3,(H,42,43,44);2-6,13,27H,8-11H2,1H3,(H,28,33)(H,29,30,31);7-8H,1-6H3,(H,20,21,22);2*3-5,13H,2,7H2,1H3;1-3,9-10H;5-6H,2-4H2,1H3;2-3H2,1H3.

What are the key properties of tert-butyl N-[6-fluoro-2,4-bis(methylsulfonyl)-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate;3,5-dihydroxybenzonitrile;3-ethylazetidine;ethyl 2-chloroacetate;ethyl 2-[3-cyano-5-[[2-[3-cyano-5-(2-ethoxy-2-oxoethoxy)phenoxy]-6-fluoro-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-9H-pyrimido[4,5-b]indol-4-yl]oxy]phenoxy]acetate;bis(ethyl 2-(3-cyano-5-hydroxyphenoxy)acetate);23-fluoro-21-(methylamino)-7-oxo-9,15-dioxa-2,6,17,19,27-pentazahexacyclo[14.10.1.12,4.110,14.018,26.020,25]nonacosa-1(27),10(28),11,13,16,18(26),20(25),21,23-nonaene-12-carbonitrile?

tert-butyl N-[6-fluoro-2,4-bis(methylsulfonyl)-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate;3,5-dihydroxybenzonitrile;3-ethylazetidine;ethyl 2-chloroacetate;ethyl 2-[3-cyano-5-[[2-[3-cyano-5-(2-ethoxy-2-oxoethoxy)phenoxy]-6-fluoro-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-9H-pyrimido[4,5-b]indol-4-yl]oxy]phenoxy]acetate;bis(ethyl 2-(3-cyano-5-hydroxyphenoxy)acetate);23-fluoro-21-(methylamino)-7-oxo-9,15-dioxa-2,6,17,19,27-pentazahexacyclo[14.10.1.12,4.110,14.018,26.020,25]nonacosa-1(27),10(28),11,13,16,18(26),20(25),21,23-nonaene-12-carbonitrile has a molecular weight of 2485.96 g/mol, XLogP of 16.95, 28 rotatable bonds, 10 hydrogen bond donors, and 46 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[6-fluoro-2,4-bis(methylsulfonyl)-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate;3,5-dihydroxybenzonitrile;3-ethylazetidine;ethyl 2-chloroacetate;ethyl 2-[3-cyano-5-[[2-[3-cyano-5-(2-ethoxy-2-oxoethoxy)phenoxy]-6-fluoro-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-9H-pyrimido[4,5-b]indol-4-yl]oxy]phenoxy]acetate;bis(ethyl 2-(3-cyano-5-hydroxyphenoxy)acetate);23-fluoro-21-(methylamino)-7-oxo-9,15-dioxa-2,6,17,19,27-pentazahexacyclo[14.10.1.12,4.110,14.018,26.020,25]nonacosa-1(27),10(28),11,13,16,18(26),20(25),21,23-nonaene-12-carbonitrile is sourced from PubChem (CID 159970059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).