7-[(4-chlorophenyl)methyl]-8-[2-(1H-indol-3-yl)ethylamino]-1-methyl-3H-purine-2,6-dione

C23H21ClN6O2 — CID 177374211

IUPAC7-[(4-chlorophenyl)methyl]-8-[2-(1H-indol-3-yl)ethylamino]-1-methyl-3H-purine-2,6-dione
SMILESCn1c(=O)[nH]c2nc(NCCc3c[nH]c4ccccc34)n(Cc3ccc(Cl)cc3)c2c1=O
InChIInChI=1S/C23H21ClN6O2/c1-29-21(31)19-20(28-23(29)32)27-22(30(19)13-14-6-8-16(24)9-7-14)25-11-10-15-12-26-18-5-3-2-4-17(15)18/h2-9,12,26H,10-11,13H2,1H3,(H,25,27)(H,28,32)
InChIKeyLQNVQESBMUMMBD-UHFFFAOYSA-N
MW448.91 g/mol
LogP3.26
Rot. Bonds6

About 7-[(4-chlorophenyl)methyl]-8-[2-(1H-indol-3-yl)ethylamino]-1-methyl-3H-purine-2,6-dione

7-[(4-chlorophenyl)methyl]-8-[2-(1H-indol-3-yl)ethylamino]-1-methyl-3H-purine-2,6-dione (PubChem CID 177374211) has the molecular formula C23H21ClN6O2 and a molecular weight of 448.91 g/mol. Its IUPAC name is 7-[(4-chlorophenyl)methyl]-8-[2-(1H-indol-3-yl)ethylamino]-1-methyl-3H-purine-2,6-dione.

Molecular Properties

Compound Name7-[(4-chlorophenyl)methyl]-8-[2-(1H-indol-3-yl)ethylamino]-1-methyl-3H-purine-2,6-dione
PubChem CID177374211
Molecular FormulaC23H21ClN6O2
Molecular Weight448.91 g/mol
Exact Mass448.14
IUPAC Name7-[(4-chlorophenyl)methyl]-8-[2-(1H-indol-3-yl)ethylamino]-1-methyl-3H-purine-2,6-dione
SMILESCn1c(=O)[nH]c2nc(NCCc3c[nH]c4ccccc34)n(Cc3ccc(Cl)cc3)c2c1=O
InChIInChI=1S/C23H21ClN6O2/c1-29-21(31)19-20(28-23(29)32)27-22(30(19)13-14-6-8-16(24)9-7-14)25-11-10-15-12-26-18-5-3-2-4-17(15)18/h2-9,12,26H,10-11,13H2,1H3,(H,25,27)(H,28,32)
InChIKeyLQNVQESBMUMMBD-UHFFFAOYSA-N
XLogP3.26
TPSA100.50 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.91
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[(4-chlorophenyl)methyl]-8-[2-(1H-indol-3-yl)ethylamino]-1-methyl-3H-purine-2,6-dione?
The IUPAC name of 7-[(4-chlorophenyl)methyl]-8-[2-(1H-indol-3-yl)ethylamino]-1-methyl-3H-purine-2,6-dione (CID 177374211) is 7-[(4-chlorophenyl)methyl]-8-[2-(1H-indol-3-yl)ethylamino]-1-methyl-3H-purine-2,6-dione.
What is the SMILES notation for 7-[(4-chlorophenyl)methyl]-8-[2-(1H-indol-3-yl)ethylamino]-1-methyl-3H-purine-2,6-dione?
The canonical SMILES for 7-[(4-chlorophenyl)methyl]-8-[2-(1H-indol-3-yl)ethylamino]-1-methyl-3H-purine-2,6-dione is Cn1c(=O)[nH]c2nc(NCCc3c[nH]c4ccccc34)n(Cc3ccc(Cl)cc3)c2c1=O.
What is the InChIKey of 7-[(4-chlorophenyl)methyl]-8-[2-(1H-indol-3-yl)ethylamino]-1-methyl-3H-purine-2,6-dione?
The InChIKey is LQNVQESBMUMMBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN6O2/c1-29-21(31)19-20(28-23(29)32)27-22(30(19)13-14-6-8-16(24)9-7-14)25-11-10-15-12-26-18-5-3-2-4-17(15)18/h2-9,12,26H,10-11,13H2,1H3,(H,25,27)(H,28,32).
What are the key properties of 7-[(4-chlorophenyl)methyl]-8-[2-(1H-indol-3-yl)ethylamino]-1-methyl-3H-purine-2,6-dione?
7-[(4-chlorophenyl)methyl]-8-[2-(1H-indol-3-yl)ethylamino]-1-methyl-3H-purine-2,6-dione has a molecular weight of 448.91 g/mol, XLogP of 3.26, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-chlorophenyl)methyl]-8-[2-(1H-indol-3-yl)ethylamino]-1-methyl-3H-purine-2,6-dione is sourced from PubChem (CID 177374211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).