(2R)-2-methyl-1-(6-methyl-2-methylsulfanylpyrimidin-4-yl)-2,3-dihydroindole-5-carboxylic acid

C16H17N3O2S — CID 100802392

IUPAC(2R)-2-methyl-1-(6-methyl-2-methylsulfanylpyrimidin-4-yl)-2,3-dihydroindole-5-carboxylic acid
SMILESCSc1nc(C)cc(N2c3ccc(C(=O)O)cc3C[C@H]2C)n1
InChIInChI=1S/C16H17N3O2S/c1-9-6-14(18-16(17-9)22-3)19-10(2)7-12-8-11(15(20)21)4-5-13(12)19/h4-6,8,10H,7H2,1-3H3,(H,20,21)/t10-/m1/s1
InChIKeyBJNXYIUUWNDPPG-SNVBAGLBSA-N
MW315.40 g/mol
LogP3.29
Rot. Bonds3

About (2R)-2-methyl-1-(6-methyl-2-methylsulfanylpyrimidin-4-yl)-2,3-dihydroindole-5-carboxylic acid

(2R)-2-methyl-1-(6-methyl-2-methylsulfanylpyrimidin-4-yl)-2,3-dihydroindole-5-carboxylic acid (PubChem CID 100802392) has the molecular formula C16H17N3O2S and a molecular weight of 315.40 g/mol. Its IUPAC name is (2R)-2-methyl-1-(6-methyl-2-methylsulfanylpyrimidin-4-yl)-2,3-dihydroindole-5-carboxylic acid.

Molecular Properties

Compound Name(2R)-2-methyl-1-(6-methyl-2-methylsulfanylpyrimidin-4-yl)-2,3-dihydroindole-5-carboxylic acid
PubChem CID100802392
Molecular FormulaC16H17N3O2S
Molecular Weight315.40 g/mol
Exact Mass315.10
IUPAC Name(2R)-2-methyl-1-(6-methyl-2-methylsulfanylpyrimidin-4-yl)-2,3-dihydroindole-5-carboxylic acid
SMILESCSc1nc(C)cc(N2c3ccc(C(=O)O)cc3C[C@H]2C)n1
InChIInChI=1S/C16H17N3O2S/c1-9-6-14(18-16(17-9)22-3)19-10(2)7-12-8-11(15(20)21)4-5-13(12)19/h4-6,8,10H,7H2,1-3H3,(H,20,21)/t10-/m1/s1
InChIKeyBJNXYIUUWNDPPG-SNVBAGLBSA-N
XLogP3.29
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.40
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-methyl-1-(6-methyl-2-methylsulfanylpyrimidin-4-yl)-2,3-dihydroindole-5-carboxylic acid?
The IUPAC name of (2R)-2-methyl-1-(6-methyl-2-methylsulfanylpyrimidin-4-yl)-2,3-dihydroindole-5-carboxylic acid (CID 100802392) is (2R)-2-methyl-1-(6-methyl-2-methylsulfanylpyrimidin-4-yl)-2,3-dihydroindole-5-carboxylic acid.
What is the SMILES notation for (2R)-2-methyl-1-(6-methyl-2-methylsulfanylpyrimidin-4-yl)-2,3-dihydroindole-5-carboxylic acid?
The canonical SMILES for (2R)-2-methyl-1-(6-methyl-2-methylsulfanylpyrimidin-4-yl)-2,3-dihydroindole-5-carboxylic acid is CSc1nc(C)cc(N2c3ccc(C(=O)O)cc3C[C@H]2C)n1.
What is the InChIKey of (2R)-2-methyl-1-(6-methyl-2-methylsulfanylpyrimidin-4-yl)-2,3-dihydroindole-5-carboxylic acid?
The InChIKey is BJNXYIUUWNDPPG-SNVBAGLBSA-N. The full InChI is InChI=1S/C16H17N3O2S/c1-9-6-14(18-16(17-9)22-3)19-10(2)7-12-8-11(15(20)21)4-5-13(12)19/h4-6,8,10H,7H2,1-3H3,(H,20,21)/t10-/m1/s1.
What are the key properties of (2R)-2-methyl-1-(6-methyl-2-methylsulfanylpyrimidin-4-yl)-2,3-dihydroindole-5-carboxylic acid?
(2R)-2-methyl-1-(6-methyl-2-methylsulfanylpyrimidin-4-yl)-2,3-dihydroindole-5-carboxylic acid has a molecular weight of 315.40 g/mol, XLogP of 3.29, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-methyl-1-(6-methyl-2-methylsulfanylpyrimidin-4-yl)-2,3-dihydroindole-5-carboxylic acid is sourced from PubChem (CID 100802392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).