(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 2,3-dimethyl-1H-indole-5-carboxylate

C23H27N5O4 — CID 46827713

IUPAC(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 2,3-dimethyl-1H-indole-5-carboxylate
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(COC(=O)c1ccc3[nH]c(C)c(C)c3c1)n2CC
InChIInChI=1S/C23H27N5O4/c1-5-7-10-28-20-19(21(29)26-23(28)31)27(6-2)18(25-20)12-32-22(30)15-8-9-17-16(11-15)13(3)14(4)24-17/h8-9,11,24H,5-7,10,12H2,1-4H3,(H,26,29,31)
InChIKeyDMFMYXVLZSHZBH-UHFFFAOYSA-N
MW437.50 g/mol
LogP3.16
Rot. Bonds7

About (3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 2,3-dimethyl-1H-indole-5-carboxylate

(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 2,3-dimethyl-1H-indole-5-carboxylate (PubChem CID 46827713) has the molecular formula C23H27N5O4 and a molecular weight of 437.50 g/mol. Its IUPAC name is (3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 2,3-dimethyl-1H-indole-5-carboxylate.

Molecular Properties

Compound Name(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 2,3-dimethyl-1H-indole-5-carboxylate
PubChem CID46827713
Molecular FormulaC23H27N5O4
Molecular Weight437.50 g/mol
Exact Mass437.21
IUPAC Name(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 2,3-dimethyl-1H-indole-5-carboxylate
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(COC(=O)c1ccc3[nH]c(C)c(C)c3c1)n2CC
InChIInChI=1S/C23H27N5O4/c1-5-7-10-28-20-19(21(29)26-23(28)31)27(6-2)18(25-20)12-32-22(30)15-8-9-17-16(11-15)13(3)14(4)24-17/h8-9,11,24H,5-7,10,12H2,1-4H3,(H,26,29,31)
InChIKeyDMFMYXVLZSHZBH-UHFFFAOYSA-N
XLogP3.16
TPSA114.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.50
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze (3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 2,3-dimethyl-1H-indole-5-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 4-methylbenzoate
CID 18776681
(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 3-(dimethylamino)benzoate
CID 7506606
(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 3-methoxybenzoate
CID 7503927
(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 4-propan-2-yloxybenzoate
CID 46606539
(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 3-methylthiophene-2-carboxylate
CID 7503940
(3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl 6-chloropyridine-3-carboxylate
CID 30280136
(3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl benzoate
CID 4791325
2-O-[(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 55393865
(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl butanoate
CID 7503949
(3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl 3-(dimethylamino)benzoate
CID 30280139
(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 3-(2-oxopyrrolidin-1-yl)benzoate
CID 46609827
(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 4-ethylbenzoate
CID 7503989

Frequently Asked Questions

What is the IUPAC name of (3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 2,3-dimethyl-1H-indole-5-carboxylate?
The IUPAC name of (3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 2,3-dimethyl-1H-indole-5-carboxylate (CID 46827713) is (3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 2,3-dimethyl-1H-indole-5-carboxylate.
What is the SMILES notation for (3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 2,3-dimethyl-1H-indole-5-carboxylate?
The canonical SMILES for (3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 2,3-dimethyl-1H-indole-5-carboxylate is CCCCn1c(=O)[nH]c(=O)c2c1nc(COC(=O)c1ccc3[nH]c(C)c(C)c3c1)n2CC.
What is the InChIKey of (3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 2,3-dimethyl-1H-indole-5-carboxylate?
The InChIKey is DMFMYXVLZSHZBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O4/c1-5-7-10-28-20-19(21(29)26-23(28)31)27(6-2)18(25-20)12-32-22(30)15-8-9-17-16(11-15)13(3)14(4)24-17/h8-9,11,24H,5-7,10,12H2,1-4H3,(H,26,29,31).
What are the key properties of (3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 2,3-dimethyl-1H-indole-5-carboxylate?
(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 2,3-dimethyl-1H-indole-5-carboxylate has a molecular weight of 437.50 g/mol, XLogP of 3.16, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 2,3-dimethyl-1H-indole-5-carboxylate is sourced from PubChem (CID 46827713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).