tert-butyl 4-chloro-2-(chloromethyl)indole-1-carboxylate;tert-butyl 4-chloro-2-[[3,7-dimethyl-2,6-dioxo-8-(pyridine-4-carbonyl)purin-1-yl]methyl]indole-1-carboxylate;tert-butyl 4-chloro-2-[[8-[(E)-N-hydroxy-C-pyridin-4-ylcarbonimidoyl]-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate;N-chlorohydroxylamine;1-[(4-chloro-1H-indol-2-yl)methyl]-8-[(E)-N-hydroxy-C-pyridin-4-ylcarbonimidoyl]-3,7-dimethylpurine-2,6-dione;1-[(4-chloro-1H-indol-2-yl)methyl]-8-[(Z)-N-hydroxy-C-pyridin-4-ylcarbonimidoyl]-3,7-dimethylpurine-2,6-dione;3-methyl-8-(pyridine-4-carbonyl)-7H-purine-2,6-dione

C124H113Cl7N34O22 — CID 172964641

About tert-butyl 4-chloro-2-(chloromethyl)indole-1-carboxylate;tert-butyl 4-chloro-2-[[3,7-dimethyl-2,6-dioxo-8-(pyridine-4-carbonyl)purin-1-yl]methyl]indole-1-carboxylate;tert-butyl 4-chloro-2-[[8-[(E)-N-hydroxy-C-pyridin-4-ylcarbonimidoyl]-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate;N-chlorohydroxylamine;1-[(4-chloro-1H-indol-2-yl)methyl]-8-[(E)-N-hydroxy-C-pyridin-4-ylcarbonimidoyl]-3,7-dimethylpurine-2,6-dione;1-[(4-chloro-1H-indol-2-yl)methyl]-8-[(Z)-N-hydroxy-C-pyridin-4-ylcarbonimidoyl]-3,7-dimethylpurine-2,6-dione;3-methyl-8-(pyridine-4-carbonyl)-7H-purine-2,6-dione

tert-butyl 4-chloro-2-(chloromethyl)indole-1-carboxylate;tert-butyl 4-chloro-2-[[3,7-dimethyl-2,6-dioxo-8-(pyridine-4-carbonyl)purin-1-yl]methyl]indole-1-carboxylate;tert-butyl 4-chloro-2-[[8-[(E)-N-hydroxy-C-pyridin-4-ylcarbonimidoyl]-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate;N-chlorohydroxylamine;1-[(4-chloro-1H-indol-2-yl)methyl]-8-[(E)-N-hydroxy-C-pyridin-4-ylcarbonimidoyl]-3,7-dimethylpurine-2,6-dione;1-[(4-chloro-1H-indol-2-yl)methyl]-8-[(Z)-N-hydroxy-C-pyridin-4-ylcarbonimidoyl]-3,7-dimethylpurine-2,6-dione;3-methyl-8-(pyridine-4-carbonyl)-7H-purine-2,6-dione (PubChem CID 172964641) has the molecular formula C124H113Cl7N34O22 and a molecular weight of 2679.65 g/mol. Its IUPAC name is tert-butyl 4-chloro-2-(chloromethyl)indole-1-carboxylate;tert-butyl 4-chloro-2-[[3,7-dimethyl-2,6-dioxo-8-(pyridine-4-carbonyl)purin-1-yl]methyl]indole-1-carboxylate;tert-butyl 4-chloro-2-[[8-[(E)-N-hydroxy-C-pyridin-4-ylcarbonimidoyl]-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate;N-chlorohydroxylamine;1-[(4-chloro-1H-indol-2-yl)methyl]-8-[(E)-N-hydroxy-C-pyridin-4-ylcarbonimidoyl]-3,7-dimethylpurine-2,6-dione;1-[(4-chloro-1H-indol-2-yl)methyl]-8-[(Z)-N-hydroxy-C-pyridin-4-ylcarbonimidoyl]-3,7-dimethylpurine-2,6-dione;3-methyl-8-(pyridine-4-carbonyl)-7H-purine-2,6-dione.

Molecular Properties

• Compound Name: tert-butyl 4-chloro-2-(chloromethyl)indole-1-carboxylate;tert-butyl 4-chloro-2-[[3,7-dimethyl-2,6-dioxo-8-(pyridine-4-carbonyl)purin-1-yl]methyl]indole-1-carboxylate;tert-butyl 4-chloro-2-[[8-[(E)-N-hydroxy-C-pyridin-4-ylcarbonimidoyl]-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate;N-chlorohydroxylamine;1-[(4-chloro-1H-indol-2-yl)methyl]-8-[(E)-N-hydroxy-C-pyridin-4-ylcarbonimidoyl]-3,7-dimethylpurine-2,6-dione;1-[(4-chloro-1H-indol-2-yl)methyl]-8-[(Z)-N-hydroxy-C-pyridin-4-ylcarbonimidoyl]-3,7-dimethylpurine-2,6-dione;3-methyl-8-(pyridine-4-carbonyl)-7H-purine-2,6-dione
• PubChem CID: 172964641
• Molecular Formula: C124H113Cl7N34O22
• Molecular Weight: 2679.65 g/mol
• Exact Mass: 2674.66
• IUPAC Name: tert-butyl 4-chloro-2-(chloromethyl)indole-1-carboxylate;tert-butyl 4-chloro-2-[[3,7-dimethyl-2,6-dioxo-8-(pyridine-4-carbonyl)purin-1-yl]methyl]indole-1-carboxylate;tert-butyl 4-chloro-2-[[8-[(E)-N-hydroxy-C-pyridin-4-ylcarbonimidoyl]-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate;N-chlorohydroxylamine;1-[(4-chloro-1H-indol-2-yl)methyl]-8-[(E)-N-hydroxy-C-pyridin-4-ylcarbonimidoyl]-3,7-dimethylpurine-2,6-dione;1-[(4-chloro-1H-indol-2-yl)methyl]-8-[(Z)-N-hydroxy-C-pyridin-4-ylcarbonimidoyl]-3,7-dimethylpurine-2,6-dione;3-methyl-8-(pyridine-4-carbonyl)-7H-purine-2,6-dione
• SMILES: CC(C)(C)OC(=O)n1c(CCl)cc2c(Cl)cccc21.Cn1c(/C(=N/O)c2ccncc2)nc2c1c(=O)n(Cc1cc3c(Cl)cccc3[nH]1)c(=O)n2C.Cn1c(/C(=N/O)c2ccncc2)nc2c1c(=O)n(Cc1cc3c(Cl)cccc3n1C(=O)OC(C)(C)C)c(=O)n2C.Cn1c(/C(=N\O)c2ccncc2)nc2c1c(=O)n(Cc1cc3c(Cl)cccc3[nH]1)c(=O)n2C.Cn1c(=O)[nH]c(=O)c2[nH]c(C(=O)c3ccncc3)nc21.Cn1c(C(=O)c2ccncc2)nc2c1c(=O)n(Cc1cc3c(Cl)cccc3n1C(=O)OC(C)(C)C)c(=O)n2C.ONCl
• InChI: InChI=1S/C27H26ClN7O5.C27H25ClN6O5.2C22H18ClN7O3.C14H15Cl2NO2.C12H9N5O3.ClH2NO/c1-27(2,3)40-26(38)35-16(13-17-18(28)7-6-8-19(17)35)14-34-24(36)21-23(33(5)25(34)37)30-22(32(21)4)20(31-39)15-9-11-29-12-10-15;1-27(2,3)39-26(38)34-16(13-17-18(28)7-6-8-19(17)34)14-33-24(36)20-22(32(5)25(33)37)30-23(31(20)4)21(35)15-9-11-29-12-10-15;2*1-28-18-20(26-19(28)17(27-33)12-6-8-24-9-7-12)29(2)22(32)30(21(18)31)11-13-10-14-15(23)4-3-5-16(14)25-13;1-14(2,3)19-13(18)17-9(8-15)7-10-11(16)5-4-6-12(10)17;1-17-10-7(11(19)16-12(17)20)14-9(15-10)8(18)6-2-4-13-5-3-6;1-2-3/h6-13,39H,14H2,1-5H3;6-13H,14H2,1-5H3;2*3-10,25,33H,11H2,1-2H3;4-7H,8H2,1-3H3;2-5H,1H3,(H,14,15)(H,16,19,20);2-3H/b31-20+;;27-17+;27-17-
• InChIKey: MQEDNCOHENFLEA-CPDWXDBSSA-N
• XLogP: 15.98
• TPSA: 684.71 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 52
• Rotatable Bonds: 19
• Heavy Atoms: 187
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2679.65
LogP ≤ 5	15.98
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	52

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-chloro-2-(chloromethyl)indole-1-carboxylate;tert-butyl 4-chloro-2-[[3,7-dimethyl-2,6-dioxo-8-(pyridine-4-carbonyl)purin-1-yl]methyl]indole-1-carboxylate;tert-butyl 4-chloro-2-[[8-[(E)-N-hydroxy-C-pyridin-4-ylcarbonimidoyl]-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate;N-chlorohydroxylamine;1-[(4-chloro-1H-indol-2-yl)methyl]-8-[(E)-N-hydroxy-C-pyridin-4-ylcarbonimidoyl]-3,7-dimethylpurine-2,6-dione;1-[(4-chloro-1H-indol-2-yl)methyl]-8-[(Z)-N-hydroxy-C-pyridin-4-ylcarbonimidoyl]-3,7-dimethylpurine-2,6-dione;3-methyl-8-(pyridine-4-carbonyl)-7H-purine-2,6-dione?

The IUPAC name of tert-butyl 4-chloro-2-(chloromethyl)indole-1-carboxylate;tert-butyl 4-chloro-2-[[3,7-dimethyl-2,6-dioxo-8-(pyridine-4-carbonyl)purin-1-yl]methyl]indole-1-carboxylate;tert-butyl 4-chloro-2-[[8-[(E)-N-hydroxy-C-pyridin-4-ylcarbonimidoyl]-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate;N-chlorohydroxylamine;1-[(4-chloro-1H-indol-2-yl)methyl]-8-[(E)-N-hydroxy-C-pyridin-4-ylcarbonimidoyl]-3,7-dimethylpurine-2,6-dione;1-[(4-chloro-1H-indol-2-yl)methyl]-8-[(Z)-N-hydroxy-C-pyridin-4-ylcarbonimidoyl]-3,7-dimethylpurine-2,6-dione;3-methyl-8-(pyridine-4-carbonyl)-7H-purine-2,6-dione (CID 172964641) is tert-butyl 4-chloro-2-(chloromethyl)indole-1-carboxylate;tert-butyl 4-chloro-2-[[3,7-dimethyl-2,6-dioxo-8-(pyridine-4-carbonyl)purin-1-yl]methyl]indole-1-carboxylate;tert-butyl 4-chloro-2-[[8-[(E)-N-hydroxy-C-pyridin-4-ylcarbonimidoyl]-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate;N-chlorohydroxylamine;1-[(4-chloro-1H-indol-2-yl)methyl]-8-[(E)-N-hydroxy-C-pyridin-4-ylcarbonimidoyl]-3,7-dimethylpurine-2,6-dione;1-[(4-chloro-1H-indol-2-yl)methyl]-8-[(Z)-N-hydroxy-C-pyridin-4-ylcarbonimidoyl]-3,7-dimethylpurine-2,6-dione;3-methyl-8-(pyridine-4-carbonyl)-7H-purine-2,6-dione.

What is the SMILES notation for tert-butyl 4-chloro-2-(chloromethyl)indole-1-carboxylate;tert-butyl 4-chloro-2-[[3,7-dimethyl-2,6-dioxo-8-(pyridine-4-carbonyl)purin-1-yl]methyl]indole-1-carboxylate;tert-butyl 4-chloro-2-[[8-[(E)-N-hydroxy-C-pyridin-4-ylcarbonimidoyl]-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate;N-chlorohydroxylamine;1-[(4-chloro-1H-indol-2-yl)methyl]-8-[(E)-N-hydroxy-C-pyridin-4-ylcarbonimidoyl]-3,7-dimethylpurine-2,6-dione;1-[(4-chloro-1H-indol-2-yl)methyl]-8-[(Z)-N-hydroxy-C-pyridin-4-ylcarbonimidoyl]-3,7-dimethylpurine-2,6-dione;3-methyl-8-(pyridine-4-carbonyl)-7H-purine-2,6-dione?

The canonical SMILES for tert-butyl 4-chloro-2-(chloromethyl)indole-1-carboxylate;tert-butyl 4-chloro-2-[[3,7-dimethyl-2,6-dioxo-8-(pyridine-4-carbonyl)purin-1-yl]methyl]indole-1-carboxylate;tert-butyl 4-chloro-2-[[8-[(E)-N-hydroxy-C-pyridin-4-ylcarbonimidoyl]-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate;N-chlorohydroxylamine;1-[(4-chloro-1H-indol-2-yl)methyl]-8-[(E)-N-hydroxy-C-pyridin-4-ylcarbonimidoyl]-3,7-dimethylpurine-2,6-dione;1-[(4-chloro-1H-indol-2-yl)methyl]-8-[(Z)-N-hydroxy-C-pyridin-4-ylcarbonimidoyl]-3,7-dimethylpurine-2,6-dione;3-methyl-8-(pyridine-4-carbonyl)-7H-purine-2,6-dione is CC(C)(C)OC(=O)n1c(CCl)cc2c(Cl)cccc21.Cn1c(/C(=N/O)c2ccncc2)nc2c1c(=O)n(Cc1cc3c(Cl)cccc3[nH]1)c(=O)n2C.Cn1c(/C(=N/O)c2ccncc2)nc2c1c(=O)n(Cc1cc3c(Cl)cccc3n1C(=O)OC(C)(C)C)c(=O)n2C.Cn1c(/C(=N\O)c2ccncc2)nc2c1c(=O)n(Cc1cc3c(Cl)cccc3[nH]1)c(=O)n2C.Cn1c(=O)[nH]c(=O)c2[nH]c(C(=O)c3ccncc3)nc21.Cn1c(C(=O)c2ccncc2)nc2c1c(=O)n(Cc1cc3c(Cl)cccc3n1C(=O)OC(C)(C)C)c(=O)n2C.ONCl.

What is the InChIKey of tert-butyl 4-chloro-2-(chloromethyl)indole-1-carboxylate;tert-butyl 4-chloro-2-[[3,7-dimethyl-2,6-dioxo-8-(pyridine-4-carbonyl)purin-1-yl]methyl]indole-1-carboxylate;tert-butyl 4-chloro-2-[[8-[(E)-N-hydroxy-C-pyridin-4-ylcarbonimidoyl]-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate;N-chlorohydroxylamine;1-[(4-chloro-1H-indol-2-yl)methyl]-8-[(E)-N-hydroxy-C-pyridin-4-ylcarbonimidoyl]-3,7-dimethylpurine-2,6-dione;1-[(4-chloro-1H-indol-2-yl)methyl]-8-[(Z)-N-hydroxy-C-pyridin-4-ylcarbonimidoyl]-3,7-dimethylpurine-2,6-dione;3-methyl-8-(pyridine-4-carbonyl)-7H-purine-2,6-dione?

The InChIKey is MQEDNCOHENFLEA-CPDWXDBSSA-N. The full InChI is InChI=1S/C27H26ClN7O5.C27H25ClN6O5.2C22H18ClN7O3.C14H15Cl2NO2.C12H9N5O3.ClH2NO/c1-27(2,3)40-26(38)35-16(13-17-18(28)7-6-8-19(17)35)14-34-24(36)21-23(33(5)25(34)37)30-22(32(21)4)20(31-39)15-9-11-29-12-10-15;1-27(2,3)39-26(38)34-16(13-17-18(28)7-6-8-19(17)34)14-33-24(36)20-22(32(5)25(33)37)30-23(31(20)4)21(35)15-9-11-29-12-10-15;2*1-28-18-20(26-19(28)17(27-33)12-6-8-24-9-7-12)29(2)22(32)30(21(18)31)11-13-10-14-15(23)4-3-5-16(14)25-13;1-14(2,3)19-13(18)17-9(8-15)7-10-11(16)5-4-6-12(10)17;1-17-10-7(11(19)16-12(17)20)14-9(15-10)8(18)6-2-4-13-5-3-6;1-2-3/h6-13,39H,14H2,1-5H3;6-13H,14H2,1-5H3;2*3-10,25,33H,11H2,1-2H3;4-7H,8H2,1-3H3;2-5H,1H3,(H,14,15)(H,16,19,20);2-3H/b31-20+;;27-17+;27-17-;;;.

What are the key properties of tert-butyl 4-chloro-2-(chloromethyl)indole-1-carboxylate;tert-butyl 4-chloro-2-[[3,7-dimethyl-2,6-dioxo-8-(pyridine-4-carbonyl)purin-1-yl]methyl]indole-1-carboxylate;tert-butyl 4-chloro-2-[[8-[(E)-N-hydroxy-C-pyridin-4-ylcarbonimidoyl]-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate;N-chlorohydroxylamine;1-[(4-chloro-1H-indol-2-yl)methyl]-8-[(E)-N-hydroxy-C-pyridin-4-ylcarbonimidoyl]-3,7-dimethylpurine-2,6-dione;1-[(4-chloro-1H-indol-2-yl)methyl]-8-[(Z)-N-hydroxy-C-pyridin-4-ylcarbonimidoyl]-3,7-dimethylpurine-2,6-dione;3-methyl-8-(pyridine-4-carbonyl)-7H-purine-2,6-dione?

tert-butyl 4-chloro-2-(chloromethyl)indole-1-carboxylate;tert-butyl 4-chloro-2-[[3,7-dimethyl-2,6-dioxo-8-(pyridine-4-carbonyl)purin-1-yl]methyl]indole-1-carboxylate;tert-butyl 4-chloro-2-[[8-[(E)-N-hydroxy-C-pyridin-4-ylcarbonimidoyl]-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate;N-chlorohydroxylamine;1-[(4-chloro-1H-indol-2-yl)methyl]-8-[(E)-N-hydroxy-C-pyridin-4-ylcarbonimidoyl]-3,7-dimethylpurine-2,6-dione;1-[(4-chloro-1H-indol-2-yl)methyl]-8-[(Z)-N-hydroxy-C-pyridin-4-ylcarbonimidoyl]-3,7-dimethylpurine-2,6-dione;3-methyl-8-(pyridine-4-carbonyl)-7H-purine-2,6-dione has a molecular weight of 2679.65 g/mol, XLogP of 15.98, 19 rotatable bonds, 9 hydrogen bond donors, and 52 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-chloro-2-(chloromethyl)indole-1-carboxylate;tert-butyl 4-chloro-2-[[3,7-dimethyl-2,6-dioxo-8-(pyridine-4-carbonyl)purin-1-yl]methyl]indole-1-carboxylate;tert-butyl 4-chloro-2-[[8-[(E)-N-hydroxy-C-pyridin-4-ylcarbonimidoyl]-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate;N-chlorohydroxylamine;1-[(4-chloro-1H-indol-2-yl)methyl]-8-[(E)-N-hydroxy-C-pyridin-4-ylcarbonimidoyl]-3,7-dimethylpurine-2,6-dione;1-[(4-chloro-1H-indol-2-yl)methyl]-8-[(Z)-N-hydroxy-C-pyridin-4-ylcarbonimidoyl]-3,7-dimethylpurine-2,6-dione;3-methyl-8-(pyridine-4-carbonyl)-7H-purine-2,6-dione is sourced from PubChem (CID 172964641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).