8-(1-aminoethyl)-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione;tert-butyl 2-[(8-acetyl-3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]-4-chloroindole-1-carboxylate;tert-butyl 2-[[8-(1-aminoethyl)-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]-4-chloroindole-1-carboxylate;tert-butyl 2-[(8-bromo-3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]-4-chloroindole-1-carboxylate;methanol;2-methylprop-1-ene

C90H103BrCl4N22O16 — CID 160594805

About 8-(1-aminoethyl)-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione;tert-butyl 2-[(8-acetyl-3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]-4-chloroindole-1-carboxylate;tert-butyl 2-[[8-(1-aminoethyl)-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]-4-chloroindole-1-carboxylate;tert-butyl 2-[(8-bromo-3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]-4-chloroindole-1-carboxylate;methanol;2-methylprop-1-ene

8-(1-aminoethyl)-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione;tert-butyl 2-[(8-acetyl-3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]-4-chloroindole-1-carboxylate;tert-butyl 2-[[8-(1-aminoethyl)-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]-4-chloroindole-1-carboxylate;tert-butyl 2-[(8-bromo-3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]-4-chloroindole-1-carboxylate;methanol;2-methylprop-1-ene (PubChem CID 160594805) has the molecular formula C90H103BrCl4N22O16 and a molecular weight of 1970.67 g/mol. Its IUPAC name is 8-(1-aminoethyl)-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione;tert-butyl 2-[(8-acetyl-3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]-4-chloroindole-1-carboxylate;tert-butyl 2-[[8-(1-aminoethyl)-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]-4-chloroindole-1-carboxylate;tert-butyl 2-[(8-bromo-3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]-4-chloroindole-1-carboxylate;methanol;2-methylprop-1-ene.

Molecular Properties

• Compound Name: 8-(1-aminoethyl)-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione;tert-butyl 2-[(8-acetyl-3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]-4-chloroindole-1-carboxylate;tert-butyl 2-[[8-(1-aminoethyl)-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]-4-chloroindole-1-carboxylate;tert-butyl 2-[(8-bromo-3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]-4-chloroindole-1-carboxylate;methanol;2-methylprop-1-ene
• PubChem CID: 160594805
• Molecular Formula: C90H103BrCl4N22O16
• Molecular Weight: 1970.67 g/mol
• Exact Mass: 1966.59
• IUPAC Name: 8-(1-aminoethyl)-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione;tert-butyl 2-[(8-acetyl-3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]-4-chloroindole-1-carboxylate;tert-butyl 2-[[8-(1-aminoethyl)-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]-4-chloroindole-1-carboxylate;tert-butyl 2-[(8-bromo-3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]-4-chloroindole-1-carboxylate;methanol;2-methylprop-1-ene
• SMILES: C=C(C)C.CC(=O)c1nc2c(c(=O)n(Cc3cc4c(Cl)cccc4n3C(=O)OC(C)(C)C)c(=O)n2C)n1C.CC(N)c1nc2c(c(=O)n(Cc3cc4c(Cl)cccc4[nH]3)c(=O)n2C)n1C.CC(N)c1nc2c(c(=O)n(Cc3cc4c(Cl)cccc4n3C(=O)OC(C)(C)C)c(=O)n2C)n1C.CO.Cn1c(Br)nc2c1c(=O)n(Cc1cc3c(Cl)cccc3n1C(=O)OC(C)(C)C)c(=O)n2C
• InChI: InChI=1S/C23H27ClN6O4.C23H24ClN5O5.C21H21BrClN5O4.C18H19ClN6O2.C4H8.CH4O/c1-12(25)18-26-19-17(27(18)5)20(31)29(21(32)28(19)6)11-13-10-14-15(24)8-7-9-16(14)30(13)22(33)34-23(2,3)4;1-12(30)18-25-19-17(26(18)5)20(31)28(21(32)27(19)6)11-13-10-14-15(24)8-7-9-16(14)29(13)22(33)34-23(2,3)4;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;1-9(20)15-22-16-14(23(15)2)17(26)25(18(27)24(16)3)8-10-7-11-12(19)5-4-6-13(11)21-10;1-4(2)3;1-2/h7-10,12H,11,25H2,1-6H3;7-10H,11H2,1-6H3;6-9H,10H2,1-5H3;4-7,9,21H,8,20H2,1-3H3;1H2,2-3H3;2H,1H3
• InChIKey: RDMIFGBENWXYNF-UHFFFAOYSA-N
• XLogP: 12.43
• TPSA: 446.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 37
• Rotatable Bonds: 11
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1970.67
LogP ≤ 5	12.43
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-(1-aminoethyl)-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione;tert-butyl 2-[(8-acetyl-3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]-4-chloroindole-1-carboxylate;tert-butyl 2-[[8-(1-aminoethyl)-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]-4-chloroindole-1-carboxylate;tert-butyl 2-[(8-bromo-3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]-4-chloroindole-1-carboxylate;methanol;2-methylprop-1-ene?

The IUPAC name of 8-(1-aminoethyl)-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione;tert-butyl 2-[(8-acetyl-3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]-4-chloroindole-1-carboxylate;tert-butyl 2-[[8-(1-aminoethyl)-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]-4-chloroindole-1-carboxylate;tert-butyl 2-[(8-bromo-3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]-4-chloroindole-1-carboxylate;methanol;2-methylprop-1-ene (CID 160594805) is 8-(1-aminoethyl)-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione;tert-butyl 2-[(8-acetyl-3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]-4-chloroindole-1-carboxylate;tert-butyl 2-[[8-(1-aminoethyl)-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]-4-chloroindole-1-carboxylate;tert-butyl 2-[(8-bromo-3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]-4-chloroindole-1-carboxylate;methanol;2-methylprop-1-ene.

What is the SMILES notation for 8-(1-aminoethyl)-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione;tert-butyl 2-[(8-acetyl-3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]-4-chloroindole-1-carboxylate;tert-butyl 2-[[8-(1-aminoethyl)-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]-4-chloroindole-1-carboxylate;tert-butyl 2-[(8-bromo-3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]-4-chloroindole-1-carboxylate;methanol;2-methylprop-1-ene?

The canonical SMILES for 8-(1-aminoethyl)-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione;tert-butyl 2-[(8-acetyl-3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]-4-chloroindole-1-carboxylate;tert-butyl 2-[[8-(1-aminoethyl)-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]-4-chloroindole-1-carboxylate;tert-butyl 2-[(8-bromo-3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]-4-chloroindole-1-carboxylate;methanol;2-methylprop-1-ene is C=C(C)C.CC(=O)c1nc2c(c(=O)n(Cc3cc4c(Cl)cccc4n3C(=O)OC(C)(C)C)c(=O)n2C)n1C.CC(N)c1nc2c(c(=O)n(Cc3cc4c(Cl)cccc4[nH]3)c(=O)n2C)n1C.CC(N)c1nc2c(c(=O)n(Cc3cc4c(Cl)cccc4n3C(=O)OC(C)(C)C)c(=O)n2C)n1C.CO.Cn1c(Br)nc2c1c(=O)n(Cc1cc3c(Cl)cccc3n1C(=O)OC(C)(C)C)c(=O)n2C.

What is the InChIKey of 8-(1-aminoethyl)-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione;tert-butyl 2-[(8-acetyl-3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]-4-chloroindole-1-carboxylate;tert-butyl 2-[[8-(1-aminoethyl)-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]-4-chloroindole-1-carboxylate;tert-butyl 2-[(8-bromo-3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]-4-chloroindole-1-carboxylate;methanol;2-methylprop-1-ene?

The InChIKey is RDMIFGBENWXYNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN6O4.C23H24ClN5O5.C21H21BrClN5O4.C18H19ClN6O2.C4H8.CH4O/c1-12(25)18-26-19-17(27(18)5)20(31)29(21(32)28(19)6)11-13-10-14-15(24)8-7-9-16(14)30(13)22(33)34-23(2,3)4;1-12(30)18-25-19-17(26(18)5)20(31)28(21(32)27(19)6)11-13-10-14-15(24)8-7-9-16(14)29(13)22(33)34-23(2,3)4;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;1-9(20)15-22-16-14(23(15)2)17(26)25(18(27)24(16)3)8-10-7-11-12(19)5-4-6-13(11)21-10;1-4(2)3;1-2/h7-10,12H,11,25H2,1-6H3;7-10H,11H2,1-6H3;6-9H,10H2,1-5H3;4-7,9,21H,8,20H2,1-3H3;1H2,2-3H3;2H,1H3.

What are the key properties of 8-(1-aminoethyl)-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione;tert-butyl 2-[(8-acetyl-3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]-4-chloroindole-1-carboxylate;tert-butyl 2-[[8-(1-aminoethyl)-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]-4-chloroindole-1-carboxylate;tert-butyl 2-[(8-bromo-3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]-4-chloroindole-1-carboxylate;methanol;2-methylprop-1-ene?

8-(1-aminoethyl)-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione;tert-butyl 2-[(8-acetyl-3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]-4-chloroindole-1-carboxylate;tert-butyl 2-[[8-(1-aminoethyl)-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]-4-chloroindole-1-carboxylate;tert-butyl 2-[(8-bromo-3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]-4-chloroindole-1-carboxylate;methanol;2-methylprop-1-ene has a molecular weight of 1970.67 g/mol, XLogP of 12.43, 11 rotatable bonds, 4 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(1-aminoethyl)-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione;tert-butyl 2-[(8-acetyl-3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]-4-chloroindole-1-carboxylate;tert-butyl 2-[[8-(1-aminoethyl)-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]-4-chloroindole-1-carboxylate;tert-butyl 2-[(8-bromo-3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]-4-chloroindole-1-carboxylate;methanol;2-methylprop-1-ene is sourced from PubChem (CID 160594805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).