4-[[8-[2-(1H-indol-3-yl)ethylamino]-1,3-dimethyl-2,6-dioxopurin-7-yl]methyl]-N-methylbenzenesulfonamide

C25H27N7O4S — CID 177374196

IUPAC4-[[8-[2-(1H-indol-3-yl)ethylamino]-1,3-dimethyl-2,6-dioxopurin-7-yl]methyl]-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(Cn2c(NCCc3c[nH]c4ccccc34)nc3c2c(=O)n(C)c(=O)n3C)cc1
InChIInChI=1S/C25H27N7O4S/c1-26-37(35,36)18-10-8-16(9-11-18)15-32-21-22(30(2)25(34)31(3)23(21)33)29-24(32)27-13-12-17-14-28-20-7-5-4-6-19(17)20/h4-11,14,26,28H,12-13,15H2,1-3H3,(H,27,29)
InChIKeyRHLQESVKCJRFMO-UHFFFAOYSA-N
MW521.60 g/mol
LogP1.53
Rot. Bonds8

About 4-[[8-[2-(1H-indol-3-yl)ethylamino]-1,3-dimethyl-2,6-dioxopurin-7-yl]methyl]-N-methylbenzenesulfonamide

4-[[8-[2-(1H-indol-3-yl)ethylamino]-1,3-dimethyl-2,6-dioxopurin-7-yl]methyl]-N-methylbenzenesulfonamide (PubChem CID 177374196) has the molecular formula C25H27N7O4S and a molecular weight of 521.60 g/mol. Its IUPAC name is 4-[[8-[2-(1H-indol-3-yl)ethylamino]-1,3-dimethyl-2,6-dioxopurin-7-yl]methyl]-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-[[8-[2-(1H-indol-3-yl)ethylamino]-1,3-dimethyl-2,6-dioxopurin-7-yl]methyl]-N-methylbenzenesulfonamide
PubChem CID177374196
Molecular FormulaC25H27N7O4S
Molecular Weight521.60 g/mol
Exact Mass521.18
IUPAC Name4-[[8-[2-(1H-indol-3-yl)ethylamino]-1,3-dimethyl-2,6-dioxopurin-7-yl]methyl]-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(Cn2c(NCCc3c[nH]c4ccccc34)nc3c2c(=O)n(C)c(=O)n3C)cc1
InChIInChI=1S/C25H27N7O4S/c1-26-37(35,36)18-10-8-16(9-11-18)15-32-21-22(30(2)25(34)31(3)23(21)33)29-24(32)27-13-12-17-14-28-20-7-5-4-6-19(17)20/h4-11,14,26,28H,12-13,15H2,1-3H3,(H,27,29)
InChIKeyRHLQESVKCJRFMO-UHFFFAOYSA-N
XLogP1.53
TPSA135.81 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.60
LogP ≤ 51.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[[8-[2-(1H-indol-3-yl)ethylamino]-1,3-dimethyl-2,6-dioxopurin-7-yl]methyl]-N-methylbenzenesulfonamide?
The IUPAC name of 4-[[8-[2-(1H-indol-3-yl)ethylamino]-1,3-dimethyl-2,6-dioxopurin-7-yl]methyl]-N-methylbenzenesulfonamide (CID 177374196) is 4-[[8-[2-(1H-indol-3-yl)ethylamino]-1,3-dimethyl-2,6-dioxopurin-7-yl]methyl]-N-methylbenzenesulfonamide.
What is the SMILES notation for 4-[[8-[2-(1H-indol-3-yl)ethylamino]-1,3-dimethyl-2,6-dioxopurin-7-yl]methyl]-N-methylbenzenesulfonamide?
The canonical SMILES for 4-[[8-[2-(1H-indol-3-yl)ethylamino]-1,3-dimethyl-2,6-dioxopurin-7-yl]methyl]-N-methylbenzenesulfonamide is CNS(=O)(=O)c1ccc(Cn2c(NCCc3c[nH]c4ccccc34)nc3c2c(=O)n(C)c(=O)n3C)cc1.
What is the InChIKey of 4-[[8-[2-(1H-indol-3-yl)ethylamino]-1,3-dimethyl-2,6-dioxopurin-7-yl]methyl]-N-methylbenzenesulfonamide?
The InChIKey is RHLQESVKCJRFMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N7O4S/c1-26-37(35,36)18-10-8-16(9-11-18)15-32-21-22(30(2)25(34)31(3)23(21)33)29-24(32)27-13-12-17-14-28-20-7-5-4-6-19(17)20/h4-11,14,26,28H,12-13,15H2,1-3H3,(H,27,29).
What are the key properties of 4-[[8-[2-(1H-indol-3-yl)ethylamino]-1,3-dimethyl-2,6-dioxopurin-7-yl]methyl]-N-methylbenzenesulfonamide?
4-[[8-[2-(1H-indol-3-yl)ethylamino]-1,3-dimethyl-2,6-dioxopurin-7-yl]methyl]-N-methylbenzenesulfonamide has a molecular weight of 521.60 g/mol, XLogP of 1.53, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[8-[2-(1H-indol-3-yl)ethylamino]-1,3-dimethyl-2,6-dioxopurin-7-yl]methyl]-N-methylbenzenesulfonamide is sourced from PubChem (CID 177374196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).