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

C24H25N7O4S — CID 177374195

IUPAC4-[[8-[2-(1H-indol-3-yl)ethylamino]-1,3-dimethyl-2,6-dioxopurin-7-yl]methyl]benzenesulfonamide
SMILESCn1c(=O)c2c(nc(NCCc3c[nH]c4ccccc34)n2Cc2ccc(S(N)(=O)=O)cc2)n(C)c1=O
InChIInChI=1S/C24H25N7O4S/c1-29-21-20(22(32)30(2)24(29)33)31(14-15-7-9-17(10-8-15)36(25,34)35)23(28-21)26-12-11-16-13-27-19-6-4-3-5-18(16)19/h3-10,13,27H,11-12,14H2,1-2H3,(H,26,28)(H2,25,34,35)
InChIKeyRKVJAGXCRJBBFW-UHFFFAOYSA-N
MW507.58 g/mol
LogP1.27
Rot. Bonds7

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

4-[[8-[2-(1H-indol-3-yl)ethylamino]-1,3-dimethyl-2,6-dioxopurin-7-yl]methyl]benzenesulfonamide (PubChem CID 177374195) has the molecular formula C24H25N7O4S and a molecular weight of 507.58 g/mol. Its IUPAC name is 4-[[8-[2-(1H-indol-3-yl)ethylamino]-1,3-dimethyl-2,6-dioxopurin-7-yl]methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[[8-[2-(1H-indol-3-yl)ethylamino]-1,3-dimethyl-2,6-dioxopurin-7-yl]methyl]benzenesulfonamide
PubChem CID177374195
Molecular FormulaC24H25N7O4S
Molecular Weight507.58 g/mol
Exact Mass507.17
IUPAC Name4-[[8-[2-(1H-indol-3-yl)ethylamino]-1,3-dimethyl-2,6-dioxopurin-7-yl]methyl]benzenesulfonamide
SMILESCn1c(=O)c2c(nc(NCCc3c[nH]c4ccccc34)n2Cc2ccc(S(N)(=O)=O)cc2)n(C)c1=O
InChIInChI=1S/C24H25N7O4S/c1-29-21-20(22(32)30(2)24(29)33)31(14-15-7-9-17(10-8-15)36(25,34)35)23(28-21)26-12-11-16-13-27-19-6-4-3-5-18(16)19/h3-10,13,27H,11-12,14H2,1-2H3,(H,26,28)(H2,25,34,35)
InChIKeyRKVJAGXCRJBBFW-UHFFFAOYSA-N
XLogP1.27
TPSA149.80 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.58
LogP ≤ 51.27
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]benzenesulfonamide?
The IUPAC name of 4-[[8-[2-(1H-indol-3-yl)ethylamino]-1,3-dimethyl-2,6-dioxopurin-7-yl]methyl]benzenesulfonamide (CID 177374195) is 4-[[8-[2-(1H-indol-3-yl)ethylamino]-1,3-dimethyl-2,6-dioxopurin-7-yl]methyl]benzenesulfonamide.
What is the SMILES notation for 4-[[8-[2-(1H-indol-3-yl)ethylamino]-1,3-dimethyl-2,6-dioxopurin-7-yl]methyl]benzenesulfonamide?
The canonical SMILES for 4-[[8-[2-(1H-indol-3-yl)ethylamino]-1,3-dimethyl-2,6-dioxopurin-7-yl]methyl]benzenesulfonamide is Cn1c(=O)c2c(nc(NCCc3c[nH]c4ccccc34)n2Cc2ccc(S(N)(=O)=O)cc2)n(C)c1=O.
What is the InChIKey of 4-[[8-[2-(1H-indol-3-yl)ethylamino]-1,3-dimethyl-2,6-dioxopurin-7-yl]methyl]benzenesulfonamide?
The InChIKey is RKVJAGXCRJBBFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N7O4S/c1-29-21-20(22(32)30(2)24(29)33)31(14-15-7-9-17(10-8-15)36(25,34)35)23(28-21)26-12-11-16-13-27-19-6-4-3-5-18(16)19/h3-10,13,27H,11-12,14H2,1-2H3,(H,26,28)(H2,25,34,35).
What are the key properties of 4-[[8-[2-(1H-indol-3-yl)ethylamino]-1,3-dimethyl-2,6-dioxopurin-7-yl]methyl]benzenesulfonamide?
4-[[8-[2-(1H-indol-3-yl)ethylamino]-1,3-dimethyl-2,6-dioxopurin-7-yl]methyl]benzenesulfonamide has a molecular weight of 507.58 g/mol, XLogP of 1.27, 7 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]benzenesulfonamide is sourced from PubChem (CID 177374195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).