8-bromo-1-[(5-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione;methyl 2-[1-[(5-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]acetate

C35H31BrCl2N10O6 — CID 145335860

IUPAC8-bromo-1-[(5-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione;methyl 2-[1-[(5-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]acetate
SMILESCOC(=O)Cc1nc2c(c(=O)n(Cc3cc4cc(Cl)ccc4[nH]3)c(=O)n2C)n1C.Cn1c(Br)nc2c1c(=O)n(Cc1cc3cc(Cl)ccc3[nH]1)c(=O)n2C
InChIInChI=1S/C19H18ClN5O4.C16H13BrClN5O2/c1-23-14(8-15(26)29-3)22-17-16(23)18(27)25(19(28)24(17)2)9-12-7-10-6-11(20)4-5-13(10)21-12;1-21-12-13(20-15(21)17)22(2)16(25)23(14(12)24)7-10-6-8-5-9(18)3-4-11(8)19-10/h4-7,21H,8-9H2,1-3H3;3-6,19H,7H2,1-2H3
InChIKeyOWJUGIVSTMRECW-UHFFFAOYSA-N
MW838.51 g/mol
LogP3.71
Rot. Bonds6

About 8-bromo-1-[(5-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione;methyl 2-[1-[(5-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]acetate

8-bromo-1-[(5-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione;methyl 2-[1-[(5-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]acetate (PubChem CID 145335860) has the molecular formula C35H31BrCl2N10O6 and a molecular weight of 838.51 g/mol. Its IUPAC name is 8-bromo-1-[(5-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione;methyl 2-[1-[(5-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]acetate.

Molecular Properties

Compound Name8-bromo-1-[(5-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione;methyl 2-[1-[(5-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]acetate
PubChem CID145335860
Molecular FormulaC35H31BrCl2N10O6
Molecular Weight838.51 g/mol
Exact Mass836.10
IUPAC Name8-bromo-1-[(5-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione;methyl 2-[1-[(5-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]acetate
SMILESCOC(=O)Cc1nc2c(c(=O)n(Cc3cc4cc(Cl)ccc4[nH]3)c(=O)n2C)n1C.Cn1c(Br)nc2c1c(=O)n(Cc1cc3cc(Cl)ccc3[nH]1)c(=O)n2C
InChIInChI=1S/C19H18ClN5O4.C16H13BrClN5O2/c1-23-14(8-15(26)29-3)22-17-16(23)18(27)25(19(28)24(17)2)9-12-7-10-6-11(20)4-5-13(10)21-12;1-21-12-13(20-15(21)17)22(2)16(25)23(14(12)24)7-10-6-8-5-9(18)3-4-11(8)19-10/h4-7,21H,8-9H2,1-3H3;3-6,19H,7H2,1-2H3
InChIKeyOWJUGIVSTMRECW-UHFFFAOYSA-N
XLogP3.71
TPSA181.52 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500838.51
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Analyze 8-bromo-1-[(5-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione;methyl 2-[1-[(5-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]acetate with MolForge

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Related Compounds

3-[4-[[1-[(4-chloranyl-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-bis(oxidanylidene)purin-8-yl]amino]-6-methyl-pyrimidin-2-yl]propanoic acid
CID 156026016
2-(1-benzyl-3,7-dimethyl-2,6-dioxopurin-8-yl)-5-chloro-N,N-dimethylindole-1-carboxamide
CID 139262500
7-[3-[4-(5-chloro-1H-indol-3-yl)piperidin-1-yl]propyl]-1,3-dimethylpurine-2,6-dione
CID 13534160
7-[2-[4-(5-chloro-1H-indol-3-yl)piperidin-1-yl]ethyl]-1,3-dimethylpurine-2,6-dione
CID 13534161
1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-8-piperidin-3-ylpurine-2,6-dione
CID 129249142
8-(3-aminopyrrolidin-1-yl)-1-[(4-chloro-1H-indol-2-yl)methyl]-7-methyl-3H-purine-2,6-dione
CID 129249164
3-[6-[[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]-2-pyridinyl]-N,N-dimethylpropanamide
CID 129249167
1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-8-[(6-phenyl-2-pyridinyl)amino]purine-2,6-dione
CID 129249229
1-[(5-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-8-(pyridin-4-ylamino)purine-2,6-dione
CID 129249256
1-[(5-chloro-1H-indol-2-yl)methyl]-8-(4-hydroxypiperidin-1-yl)-3,7-dimethylpurine-2,6-dione
CID 129249265
1-[(5-chloro-1H-indol-2-yl)methyl]-8-(2-hydroxyethyl)-3,7-dimethylpurine-2,6-dione
CID 129249304
8-(2-aminobenzimidazol-1-yl)-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione
CID 129249327

Frequently Asked Questions

What is the IUPAC name of 8-bromo-1-[(5-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione;methyl 2-[1-[(5-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]acetate?
The IUPAC name of 8-bromo-1-[(5-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione;methyl 2-[1-[(5-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]acetate (CID 145335860) is 8-bromo-1-[(5-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione;methyl 2-[1-[(5-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]acetate.
What is the SMILES notation for 8-bromo-1-[(5-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione;methyl 2-[1-[(5-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]acetate?
The canonical SMILES for 8-bromo-1-[(5-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione;methyl 2-[1-[(5-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]acetate is COC(=O)Cc1nc2c(c(=O)n(Cc3cc4cc(Cl)ccc4[nH]3)c(=O)n2C)n1C.Cn1c(Br)nc2c1c(=O)n(Cc1cc3cc(Cl)ccc3[nH]1)c(=O)n2C.
What is the InChIKey of 8-bromo-1-[(5-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione;methyl 2-[1-[(5-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]acetate?
The InChIKey is OWJUGIVSTMRECW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN5O4.C16H13BrClN5O2/c1-23-14(8-15(26)29-3)22-17-16(23)18(27)25(19(28)24(17)2)9-12-7-10-6-11(20)4-5-13(10)21-12;1-21-12-13(20-15(21)17)22(2)16(25)23(14(12)24)7-10-6-8-5-9(18)3-4-11(8)19-10/h4-7,21H,8-9H2,1-3H3;3-6,19H,7H2,1-2H3.
What are the key properties of 8-bromo-1-[(5-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione;methyl 2-[1-[(5-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]acetate?
8-bromo-1-[(5-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione;methyl 2-[1-[(5-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]acetate has a molecular weight of 838.51 g/mol, XLogP of 3.71, 6 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-1-[(5-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione;methyl 2-[1-[(5-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]acetate is sourced from PubChem (CID 145335860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).