(2S,3aS,7aS)-1-(2-methylpyrimidine-4-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

C15H19N3O3 — CID 125150994

IUPAC(2S,3aS,7aS)-1-(2-methylpyrimidine-4-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESCc1nccc(C(=O)N2[C@H](C(=O)O)C[C@@H]3CCCC[C@@H]32)n1
InChIInChI=1S/C15H19N3O3/c1-9-16-7-6-11(17-9)14(19)18-12-5-3-2-4-10(12)8-13(18)15(20)21/h6-7,10,12-13H,2-5,8H2,1H3,(H,20,21)/t10-,12-,13-/m0/s1
InChIKeyHGIOPIOQUWLNTH-DRZSPHRISA-N
MW289.33 g/mol
LogP1.64
Rot. Bonds2

About (2S,3aS,7aS)-1-(2-methylpyrimidine-4-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

(2S,3aS,7aS)-1-(2-methylpyrimidine-4-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (PubChem CID 125150994) has the molecular formula C15H19N3O3 and a molecular weight of 289.33 g/mol. Its IUPAC name is (2S,3aS,7aS)-1-(2-methylpyrimidine-4-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3aS,7aS)-1-(2-methylpyrimidine-4-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
PubChem CID125150994
Molecular FormulaC15H19N3O3
Molecular Weight289.33 g/mol
Exact Mass289.14
IUPAC Name(2S,3aS,7aS)-1-(2-methylpyrimidine-4-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESCc1nccc(C(=O)N2[C@H](C(=O)O)C[C@@H]3CCCC[C@@H]32)n1
InChIInChI=1S/C15H19N3O3/c1-9-16-7-6-11(17-9)14(19)18-12-5-3-2-4-10(12)8-13(18)15(20)21/h6-7,10,12-13H,2-5,8H2,1H3,(H,20,21)/t10-,12-,13-/m0/s1
InChIKeyHGIOPIOQUWLNTH-DRZSPHRISA-N
XLogP1.64
TPSA83.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,3aS,7aS)-1-(2-methylpyrimidine-4-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The IUPAC name of (2S,3aS,7aS)-1-(2-methylpyrimidine-4-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (CID 125150994) is (2S,3aS,7aS)-1-(2-methylpyrimidine-4-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.
What is the SMILES notation for (2S,3aS,7aS)-1-(2-methylpyrimidine-4-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The canonical SMILES for (2S,3aS,7aS)-1-(2-methylpyrimidine-4-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is Cc1nccc(C(=O)N2[C@H](C(=O)O)C[C@@H]3CCCC[C@@H]32)n1.
What is the InChIKey of (2S,3aS,7aS)-1-(2-methylpyrimidine-4-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The InChIKey is HGIOPIOQUWLNTH-DRZSPHRISA-N. The full InChI is InChI=1S/C15H19N3O3/c1-9-16-7-6-11(17-9)14(19)18-12-5-3-2-4-10(12)8-13(18)15(20)21/h6-7,10,12-13H,2-5,8H2,1H3,(H,20,21)/t10-,12-,13-/m0/s1.
What are the key properties of (2S,3aS,7aS)-1-(2-methylpyrimidine-4-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
(2S,3aS,7aS)-1-(2-methylpyrimidine-4-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid has a molecular weight of 289.33 g/mol, XLogP of 1.64, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aS,7aS)-1-(2-methylpyrimidine-4-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is sourced from PubChem (CID 125150994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).