1,3,7-trimethyl-8-[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]sulfanylpurine-2,6-dione

C19H21N5O3S — CID 7116814

IUPAC1,3,7-trimethyl-8-[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]sulfanylpurine-2,6-dione
SMILESC[C@@H]1Cc2ccccc2N1C(=O)CSc1nc2c(c(=O)n(C)c(=O)n2C)n1C
InChIInChI=1S/C19H21N5O3S/c1-11-9-12-7-5-6-8-13(12)24(11)14(25)10-28-18-20-16-15(21(18)2)17(26)23(4)19(27)22(16)3/h5-8,11H,9-10H2,1-4H3/t11-/m1/s1
InChIKeyUSJKZCTWXSWDJN-LLVKDONJSA-N
MW399.48 g/mol
LogP1.04
Rot. Bonds3

About 1,3,7-trimethyl-8-[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]sulfanylpurine-2,6-dione

1,3,7-trimethyl-8-[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]sulfanylpurine-2,6-dione (PubChem CID 7116814) has the molecular formula C19H21N5O3S and a molecular weight of 399.48 g/mol. Its IUPAC name is 1,3,7-trimethyl-8-[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]sulfanylpurine-2,6-dione.

Molecular Properties

Compound Name1,3,7-trimethyl-8-[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]sulfanylpurine-2,6-dione
PubChem CID7116814
Molecular FormulaC19H21N5O3S
Molecular Weight399.48 g/mol
Exact Mass399.14
IUPAC Name1,3,7-trimethyl-8-[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]sulfanylpurine-2,6-dione
SMILESC[C@@H]1Cc2ccccc2N1C(=O)CSc1nc2c(c(=O)n(C)c(=O)n2C)n1C
InChIInChI=1S/C19H21N5O3S/c1-11-9-12-7-5-6-8-13(12)24(11)14(25)10-28-18-20-16-15(21(18)2)17(26)23(4)19(27)22(16)3/h5-8,11H,9-10H2,1-4H3/t11-/m1/s1
InChIKeyUSJKZCTWXSWDJN-LLVKDONJSA-N
XLogP1.04
TPSA82.13 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.48
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1,3,7-trimethyl-8-[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]sulfanylpurine-2,6-dione with MolForge

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Related Compounds

7-[(4-fluorophenyl)methyl]-1,3-dimethyl-8-[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]sulfanylpurine-2,6-dione
CID 1373850
7-[(4-fluorophenyl)methyl]-1,3-dimethyl-8-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylpurine-2,6-dione
CID 3188079
3-methyl-2-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylquinazolin-4-one
CID 5040755
2-[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]sulfanyl-3-propylquinazolin-4-one
CID 2097423
2-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-3-(2-methylpropyl)quinazolin-4-one
CID 4024181
3-(3-hydroxypropyl)-2-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylquinazolin-4-one
CID 42982420
1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2335734
1-(2-methyl-2,3-dihydroindol-1-yl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 3463982
7-butyl-8-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]sulfanyl-1,3-dimethylpurine-2,6-dione
CID 3178544
1-(2-methyl-2,3-dihydroindol-1-yl)-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 78502439
3-(furan-2-ylmethyl)-2-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylquinazolin-4-one
CID 4780529
1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 42123563

Frequently Asked Questions

What is the IUPAC name of 1,3,7-trimethyl-8-[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]sulfanylpurine-2,6-dione?
The IUPAC name of 1,3,7-trimethyl-8-[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]sulfanylpurine-2,6-dione (CID 7116814) is 1,3,7-trimethyl-8-[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]sulfanylpurine-2,6-dione.
What is the SMILES notation for 1,3,7-trimethyl-8-[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]sulfanylpurine-2,6-dione?
The canonical SMILES for 1,3,7-trimethyl-8-[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]sulfanylpurine-2,6-dione is C[C@@H]1Cc2ccccc2N1C(=O)CSc1nc2c(c(=O)n(C)c(=O)n2C)n1C.
What is the InChIKey of 1,3,7-trimethyl-8-[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]sulfanylpurine-2,6-dione?
The InChIKey is USJKZCTWXSWDJN-LLVKDONJSA-N. The full InChI is InChI=1S/C19H21N5O3S/c1-11-9-12-7-5-6-8-13(12)24(11)14(25)10-28-18-20-16-15(21(18)2)17(26)23(4)19(27)22(16)3/h5-8,11H,9-10H2,1-4H3/t11-/m1/s1.
What are the key properties of 1,3,7-trimethyl-8-[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]sulfanylpurine-2,6-dione?
1,3,7-trimethyl-8-[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]sulfanylpurine-2,6-dione has a molecular weight of 399.48 g/mol, XLogP of 1.04, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,7-trimethyl-8-[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]sulfanylpurine-2,6-dione is sourced from PubChem (CID 7116814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).