8-[[4-(indole-1-carbonyl)phenyl]methyl]-1,3-dimethyl-7H-purine-2,6-dione

C23H19N5O3 — CID 67650610

IUPAC8-[[4-(indole-1-carbonyl)phenyl]methyl]-1,3-dimethyl-7H-purine-2,6-dione
SMILESCn1c(=O)c2[nH]c(Cc3ccc(C(=O)n4ccc5ccccc54)cc3)nc2n(C)c1=O
InChIInChI=1S/C23H19N5O3/c1-26-20-19(22(30)27(2)23(26)31)24-18(25-20)13-14-7-9-16(10-8-14)21(29)28-12-11-15-5-3-4-6-17(15)28/h3-12H,13H2,1-2H3,(H,24,25)
InChIKeyMWMLCQQSMXBJAR-UHFFFAOYSA-N
MW413.44 g/mol
LogP2.19
Rot. Bonds3

About 8-[[4-(indole-1-carbonyl)phenyl]methyl]-1,3-dimethyl-7H-purine-2,6-dione

8-[[4-(indole-1-carbonyl)phenyl]methyl]-1,3-dimethyl-7H-purine-2,6-dione (PubChem CID 67650610) has the molecular formula C23H19N5O3 and a molecular weight of 413.44 g/mol. Its IUPAC name is 8-[[4-(indole-1-carbonyl)phenyl]methyl]-1,3-dimethyl-7H-purine-2,6-dione.

Molecular Properties

Compound Name8-[[4-(indole-1-carbonyl)phenyl]methyl]-1,3-dimethyl-7H-purine-2,6-dione
PubChem CID67650610
Molecular FormulaC23H19N5O3
Molecular Weight413.44 g/mol
Exact Mass413.15
IUPAC Name8-[[4-(indole-1-carbonyl)phenyl]methyl]-1,3-dimethyl-7H-purine-2,6-dione
SMILESCn1c(=O)c2[nH]c(Cc3ccc(C(=O)n4ccc5ccccc54)cc3)nc2n(C)c1=O
InChIInChI=1S/C23H19N5O3/c1-26-20-19(22(30)27(2)23(26)31)24-18(25-20)13-14-7-9-16(10-8-14)21(29)28-12-11-15-5-3-4-6-17(15)28/h3-12H,13H2,1-2H3,(H,24,25)
InChIKeyMWMLCQQSMXBJAR-UHFFFAOYSA-N
XLogP2.19
TPSA94.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.44
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-[[4-(indole-1-carbonyl)phenyl]methyl]-1,3-dimethyl-7H-purine-2,6-dione?
The IUPAC name of 8-[[4-(indole-1-carbonyl)phenyl]methyl]-1,3-dimethyl-7H-purine-2,6-dione (CID 67650610) is 8-[[4-(indole-1-carbonyl)phenyl]methyl]-1,3-dimethyl-7H-purine-2,6-dione.
What is the SMILES notation for 8-[[4-(indole-1-carbonyl)phenyl]methyl]-1,3-dimethyl-7H-purine-2,6-dione?
The canonical SMILES for 8-[[4-(indole-1-carbonyl)phenyl]methyl]-1,3-dimethyl-7H-purine-2,6-dione is Cn1c(=O)c2[nH]c(Cc3ccc(C(=O)n4ccc5ccccc54)cc3)nc2n(C)c1=O.
What is the InChIKey of 8-[[4-(indole-1-carbonyl)phenyl]methyl]-1,3-dimethyl-7H-purine-2,6-dione?
The InChIKey is MWMLCQQSMXBJAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N5O3/c1-26-20-19(22(30)27(2)23(26)31)24-18(25-20)13-14-7-9-16(10-8-14)21(29)28-12-11-15-5-3-4-6-17(15)28/h3-12H,13H2,1-2H3,(H,24,25).
What are the key properties of 8-[[4-(indole-1-carbonyl)phenyl]methyl]-1,3-dimethyl-7H-purine-2,6-dione?
8-[[4-(indole-1-carbonyl)phenyl]methyl]-1,3-dimethyl-7H-purine-2,6-dione has a molecular weight of 413.44 g/mol, XLogP of 2.19, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[4-(indole-1-carbonyl)phenyl]methyl]-1,3-dimethyl-7H-purine-2,6-dione is sourced from PubChem (CID 67650610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).