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

C27H31N7O4S — CID 177374197

IUPAC4-[[8-[2-(1H-indol-3-yl)ethylamino]-1,3-dimethyl-2,6-dioxopurin-7-yl]methyl]-N-propylbenzenesulfonamide
SMILESCCCNS(=O)(=O)c1ccc(Cn2c(NCCc3c[nH]c4ccccc34)nc3c2c(=O)n(C)c(=O)n3C)cc1
InChIInChI=1S/C27H31N7O4S/c1-4-14-30-39(37,38)20-11-9-18(10-12-20)17-34-23-24(32(2)27(36)33(3)25(23)35)31-26(34)28-15-13-19-16-29-22-8-6-5-7-21(19)22/h5-12,16,29-30H,4,13-15,17H2,1-3H3,(H,28,31)
InChIKeyHUENEYZWSGTTKF-UHFFFAOYSA-N
MW549.66 g/mol
LogP2.31
Rot. Bonds10

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

4-[[8-[2-(1H-indol-3-yl)ethylamino]-1,3-dimethyl-2,6-dioxopurin-7-yl]methyl]-N-propylbenzenesulfonamide (PubChem CID 177374197) has the molecular formula C27H31N7O4S and a molecular weight of 549.66 g/mol. Its IUPAC name is 4-[[8-[2-(1H-indol-3-yl)ethylamino]-1,3-dimethyl-2,6-dioxopurin-7-yl]methyl]-N-propylbenzenesulfonamide.

Molecular Properties

Compound Name4-[[8-[2-(1H-indol-3-yl)ethylamino]-1,3-dimethyl-2,6-dioxopurin-7-yl]methyl]-N-propylbenzenesulfonamide
PubChem CID177374197
Molecular FormulaC27H31N7O4S
Molecular Weight549.66 g/mol
Exact Mass549.22
IUPAC Name4-[[8-[2-(1H-indol-3-yl)ethylamino]-1,3-dimethyl-2,6-dioxopurin-7-yl]methyl]-N-propylbenzenesulfonamide
SMILESCCCNS(=O)(=O)c1ccc(Cn2c(NCCc3c[nH]c4ccccc34)nc3c2c(=O)n(C)c(=O)n3C)cc1
InChIInChI=1S/C27H31N7O4S/c1-4-14-30-39(37,38)20-11-9-18(10-12-20)17-34-23-24(32(2)27(36)33(3)25(23)35)31-26(34)28-15-13-19-16-29-22-8-6-5-7-21(19)22/h5-12,16,29-30H,4,13-15,17H2,1-3H3,(H,28,31)
InChIKeyHUENEYZWSGTTKF-UHFFFAOYSA-N
XLogP2.31
TPSA135.81 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.66
LogP ≤ 52.31
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-propylbenzenesulfonamide?
The IUPAC name of 4-[[8-[2-(1H-indol-3-yl)ethylamino]-1,3-dimethyl-2,6-dioxopurin-7-yl]methyl]-N-propylbenzenesulfonamide (CID 177374197) is 4-[[8-[2-(1H-indol-3-yl)ethylamino]-1,3-dimethyl-2,6-dioxopurin-7-yl]methyl]-N-propylbenzenesulfonamide.
What is the SMILES notation for 4-[[8-[2-(1H-indol-3-yl)ethylamino]-1,3-dimethyl-2,6-dioxopurin-7-yl]methyl]-N-propylbenzenesulfonamide?
The canonical SMILES for 4-[[8-[2-(1H-indol-3-yl)ethylamino]-1,3-dimethyl-2,6-dioxopurin-7-yl]methyl]-N-propylbenzenesulfonamide is CCCNS(=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-propylbenzenesulfonamide?
The InChIKey is HUENEYZWSGTTKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N7O4S/c1-4-14-30-39(37,38)20-11-9-18(10-12-20)17-34-23-24(32(2)27(36)33(3)25(23)35)31-26(34)28-15-13-19-16-29-22-8-6-5-7-21(19)22/h5-12,16,29-30H,4,13-15,17H2,1-3H3,(H,28,31).
What are the key properties of 4-[[8-[2-(1H-indol-3-yl)ethylamino]-1,3-dimethyl-2,6-dioxopurin-7-yl]methyl]-N-propylbenzenesulfonamide?
4-[[8-[2-(1H-indol-3-yl)ethylamino]-1,3-dimethyl-2,6-dioxopurin-7-yl]methyl]-N-propylbenzenesulfonamide has a molecular weight of 549.66 g/mol, XLogP of 2.31, 10 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-propylbenzenesulfonamide is sourced from PubChem (CID 177374197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).