(3S)-3-benzyl-3-methyl-5-(9-methylpurin-6-yl)-1H-indol-2-one

C22H19N5O — CID 131964633

IUPAC(3S)-3-benzyl-3-methyl-5-(9-methylpurin-6-yl)-1H-indol-2-one
SMILESCn1cnc2c(-c3ccc4c(c3)[C@](C)(Cc3ccccc3)C(=O)N4)ncnc21
InChIInChI=1S/C22H19N5O/c1-22(11-14-6-4-3-5-7-14)16-10-15(8-9-17(16)26-21(22)28)18-19-20(24-12-23-18)27(2)13-25-19/h3-10,12-13H,11H2,1-2H3,(H,26,28)/t22-/m0/s1
InChIKeyNQXCKWSIQSYSKN-QFIPXVFZSA-N
MW369.43 g/mol
LogP3.48
Rot. Bonds3

About (3S)-3-benzyl-3-methyl-5-(9-methylpurin-6-yl)-1H-indol-2-one

(3S)-3-benzyl-3-methyl-5-(9-methylpurin-6-yl)-1H-indol-2-one (PubChem CID 131964633) has the molecular formula C22H19N5O and a molecular weight of 369.43 g/mol. Its IUPAC name is (3S)-3-benzyl-3-methyl-5-(9-methylpurin-6-yl)-1H-indol-2-one.

Molecular Properties

Compound Name(3S)-3-benzyl-3-methyl-5-(9-methylpurin-6-yl)-1H-indol-2-one
PubChem CID131964633
Molecular FormulaC22H19N5O
Molecular Weight369.43 g/mol
Exact Mass369.16
IUPAC Name(3S)-3-benzyl-3-methyl-5-(9-methylpurin-6-yl)-1H-indol-2-one
SMILESCn1cnc2c(-c3ccc4c(c3)[C@](C)(Cc3ccccc3)C(=O)N4)ncnc21
InChIInChI=1S/C22H19N5O/c1-22(11-14-6-4-3-5-7-14)16-10-15(8-9-17(16)26-21(22)28)18-19-20(24-12-23-18)27(2)13-25-19/h3-10,12-13H,11H2,1-2H3,(H,26,28)/t22-/m0/s1
InChIKeyNQXCKWSIQSYSKN-QFIPXVFZSA-N
XLogP3.48
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.43
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-benzyl-3-methyl-5-(9-methylpurin-6-yl)-1H-indol-2-one?
The IUPAC name of (3S)-3-benzyl-3-methyl-5-(9-methylpurin-6-yl)-1H-indol-2-one (CID 131964633) is (3S)-3-benzyl-3-methyl-5-(9-methylpurin-6-yl)-1H-indol-2-one.
What is the SMILES notation for (3S)-3-benzyl-3-methyl-5-(9-methylpurin-6-yl)-1H-indol-2-one?
The canonical SMILES for (3S)-3-benzyl-3-methyl-5-(9-methylpurin-6-yl)-1H-indol-2-one is Cn1cnc2c(-c3ccc4c(c3)[C@](C)(Cc3ccccc3)C(=O)N4)ncnc21.
What is the InChIKey of (3S)-3-benzyl-3-methyl-5-(9-methylpurin-6-yl)-1H-indol-2-one?
The InChIKey is NQXCKWSIQSYSKN-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H19N5O/c1-22(11-14-6-4-3-5-7-14)16-10-15(8-9-17(16)26-21(22)28)18-19-20(24-12-23-18)27(2)13-25-19/h3-10,12-13H,11H2,1-2H3,(H,26,28)/t22-/m0/s1.
What are the key properties of (3S)-3-benzyl-3-methyl-5-(9-methylpurin-6-yl)-1H-indol-2-one?
(3S)-3-benzyl-3-methyl-5-(9-methylpurin-6-yl)-1H-indol-2-one has a molecular weight of 369.43 g/mol, XLogP of 3.48, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-benzyl-3-methyl-5-(9-methylpurin-6-yl)-1H-indol-2-one is sourced from PubChem (CID 131964633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).