tert-butyl 2-[(8-bromo-3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]-4-chloroindole-1-carboxylate;tert-butyl 4-chloro-2-[[8-[cyano(pyridin-4-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate;2-[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]-2-pyridin-4-ylacetamide;2-pyridin-4-ylacetonitrile;sulfuric acid

C79H75BrCl3N21O15S — CID 158456153

About tert-butyl 2-[(8-bromo-3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]-4-chloroindole-1-carboxylate;tert-butyl 4-chloro-2-[[8-[cyano(pyridin-4-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate;2-[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]-2-pyridin-4-ylacetamide;2-pyridin-4-ylacetonitrile;sulfuric acid

tert-butyl 2-[(8-bromo-3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]-4-chloroindole-1-carboxylate;tert-butyl 4-chloro-2-[[8-[cyano(pyridin-4-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate;2-[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]-2-pyridin-4-ylacetamide;2-pyridin-4-ylacetonitrile;sulfuric acid (PubChem CID 158456153) has the molecular formula C79H75BrCl3N21O15S and a molecular weight of 1776.93 g/mol. Its IUPAC name is tert-butyl 2-[(8-bromo-3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]-4-chloroindole-1-carboxylate;tert-butyl 4-chloro-2-[[8-[cyano(pyridin-4-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate;2-[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]-2-pyridin-4-ylacetamide;2-pyridin-4-ylacetonitrile;sulfuric acid.

Molecular Properties

• Compound Name: tert-butyl 2-[(8-bromo-3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]-4-chloroindole-1-carboxylate;tert-butyl 4-chloro-2-[[8-[cyano(pyridin-4-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate;2-[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]-2-pyridin-4-ylacetamide;2-pyridin-4-ylacetonitrile;sulfuric acid
• PubChem CID: 158456153
• Molecular Formula: C79H75BrCl3N21O15S
• Molecular Weight: 1776.93 g/mol
• Exact Mass: 1773.37
• IUPAC Name: tert-butyl 2-[(8-bromo-3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]-4-chloroindole-1-carboxylate;tert-butyl 4-chloro-2-[[8-[cyano(pyridin-4-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate;2-[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]-2-pyridin-4-ylacetamide;2-pyridin-4-ylacetonitrile;sulfuric acid
• SMILES: Cn1c(Br)nc2c1c(=O)n(Cc1cc3c(Cl)cccc3n1C(=O)OC(C)(C)C)c(=O)n2C.Cn1c(C(C#N)c2ccncc2)nc2c1c(=O)n(Cc1cc3c(Cl)cccc3n1C(=O)OC(C)(C)C)c(=O)n2C.Cn1c(C(C(N)=O)c2ccncc2)nc2c1c(=O)n(Cc1cc3c(Cl)cccc3[nH]1)c(=O)n2C.N#CCc1ccncc1.O=S(=O)(O)O
• InChI: InChI=1S/C28H26ClN7O4.C23H20ClN7O3.C21H21BrClN5O4.C7H6N2.H2O4S/c1-28(2,3)40-27(39)36-17(13-18-20(29)7-6-8-21(18)36)15-35-25(37)22-24(34(5)26(35)38)32-23(33(22)4)19(14-30)16-9-11-31-12-10-16;1-29-18-21(28-20(29)17(19(25)32)12-6-8-26-9-7-12)30(2)23(34)31(22(18)33)11-13-10-14-15(24)4-3-5-16(14)27-13;1-21(2,3)32-20(31)28-11(9-12-13(23)7-6-8-14(12)28)10-27-17(29)15-16(26(5)19(27)30)24-18(22)25(15)4;8-4-1-7-2-5-9-6-3-7;1-5(2,3)4/h6-13,19H,15H2,1-5H3;3-10,17,27H,11H2,1-2H3,(H2,25,32);6-9H,10H2,1-5H3;2-3,5-6H,1H2;(H2,1,2,3,4)
• InChIKey: KKZPRKJRQHNWIY-UHFFFAOYSA-N
• XLogP: 9.68
• TPSA: 467.65 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 32
• Rotatable Bonds: 12
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1776.93
LogP ≤ 5	9.68
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(8-bromo-3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]-4-chloroindole-1-carboxylate;tert-butyl 4-chloro-2-[[8-[cyano(pyridin-4-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate;2-[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]-2-pyridin-4-ylacetamide;2-pyridin-4-ylacetonitrile;sulfuric acid?

The IUPAC name of tert-butyl 2-[(8-bromo-3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]-4-chloroindole-1-carboxylate;tert-butyl 4-chloro-2-[[8-[cyano(pyridin-4-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate;2-[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]-2-pyridin-4-ylacetamide;2-pyridin-4-ylacetonitrile;sulfuric acid (CID 158456153) is tert-butyl 2-[(8-bromo-3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]-4-chloroindole-1-carboxylate;tert-butyl 4-chloro-2-[[8-[cyano(pyridin-4-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate;2-[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]-2-pyridin-4-ylacetamide;2-pyridin-4-ylacetonitrile;sulfuric acid.

What is the SMILES notation for tert-butyl 2-[(8-bromo-3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]-4-chloroindole-1-carboxylate;tert-butyl 4-chloro-2-[[8-[cyano(pyridin-4-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate;2-[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]-2-pyridin-4-ylacetamide;2-pyridin-4-ylacetonitrile;sulfuric acid?

The canonical SMILES for tert-butyl 2-[(8-bromo-3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]-4-chloroindole-1-carboxylate;tert-butyl 4-chloro-2-[[8-[cyano(pyridin-4-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate;2-[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]-2-pyridin-4-ylacetamide;2-pyridin-4-ylacetonitrile;sulfuric acid is Cn1c(Br)nc2c1c(=O)n(Cc1cc3c(Cl)cccc3n1C(=O)OC(C)(C)C)c(=O)n2C.Cn1c(C(C#N)c2ccncc2)nc2c1c(=O)n(Cc1cc3c(Cl)cccc3n1C(=O)OC(C)(C)C)c(=O)n2C.Cn1c(C(C(N)=O)c2ccncc2)nc2c1c(=O)n(Cc1cc3c(Cl)cccc3[nH]1)c(=O)n2C.N#CCc1ccncc1.O=S(=O)(O)O.

What is the InChIKey of tert-butyl 2-[(8-bromo-3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]-4-chloroindole-1-carboxylate;tert-butyl 4-chloro-2-[[8-[cyano(pyridin-4-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate;2-[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]-2-pyridin-4-ylacetamide;2-pyridin-4-ylacetonitrile;sulfuric acid?

The InChIKey is KKZPRKJRQHNWIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClN7O4.C23H20ClN7O3.C21H21BrClN5O4.C7H6N2.H2O4S/c1-28(2,3)40-27(39)36-17(13-18-20(29)7-6-8-21(18)36)15-35-25(37)22-24(34(5)26(35)38)32-23(33(22)4)19(14-30)16-9-11-31-12-10-16;1-29-18-21(28-20(29)17(19(25)32)12-6-8-26-9-7-12)30(2)23(34)31(22(18)33)11-13-10-14-15(24)4-3-5-16(14)27-13;1-21(2,3)32-20(31)28-11(9-12-13(23)7-6-8-14(12)28)10-27-17(29)15-16(26(5)19(27)30)24-18(22)25(15)4;8-4-1-7-2-5-9-6-3-7;1-5(2,3)4/h6-13,19H,15H2,1-5H3;3-10,17,27H,11H2,1-2H3,(H2,25,32);6-9H,10H2,1-5H3;2-3,5-6H,1H2;(H2,1,2,3,4).

What are the key properties of tert-butyl 2-[(8-bromo-3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]-4-chloroindole-1-carboxylate;tert-butyl 4-chloro-2-[[8-[cyano(pyridin-4-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate;2-[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]-2-pyridin-4-ylacetamide;2-pyridin-4-ylacetonitrile;sulfuric acid?

tert-butyl 2-[(8-bromo-3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]-4-chloroindole-1-carboxylate;tert-butyl 4-chloro-2-[[8-[cyano(pyridin-4-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate;2-[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]-2-pyridin-4-ylacetamide;2-pyridin-4-ylacetonitrile;sulfuric acid has a molecular weight of 1776.93 g/mol, XLogP of 9.68, 12 rotatable bonds, 4 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[(8-bromo-3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]-4-chloroindole-1-carboxylate;tert-butyl 4-chloro-2-[[8-[cyano(pyridin-4-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate;2-[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]-2-pyridin-4-ylacetamide;2-pyridin-4-ylacetonitrile;sulfuric acid is sourced from PubChem (CID 158456153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).