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

C15H17FN2O3 — CID 124677200

IUPAC(2S,3aR,7aS)-1-(3-fluoropyridine-4-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@H]2CCCC[C@@H]2N1C(=O)c1ccncc1F
InChIInChI=1S/C15H17FN2O3/c16-11-8-17-6-5-10(11)14(19)18-12-4-2-1-3-9(12)7-13(18)15(20)21/h5-6,8-9,12-13H,1-4,7H2,(H,20,21)/t9-,12+,13+/m1/s1
InChIKeyDVYSQYZMMCMAMW-ICCXJUOJSA-N
MW292.31 g/mol
LogP2.08
Rot. Bonds2

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

(2S,3aR,7aS)-1-(3-fluoropyridine-4-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (PubChem CID 124677200) has the molecular formula C15H17FN2O3 and a molecular weight of 292.31 g/mol. Its IUPAC name is (2S,3aR,7aS)-1-(3-fluoropyridine-4-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3aR,7aS)-1-(3-fluoropyridine-4-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
PubChem CID124677200
Molecular FormulaC15H17FN2O3
Molecular Weight292.31 g/mol
Exact Mass292.12
IUPAC Name(2S,3aR,7aS)-1-(3-fluoropyridine-4-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@H]2CCCC[C@@H]2N1C(=O)c1ccncc1F
InChIInChI=1S/C15H17FN2O3/c16-11-8-17-6-5-10(11)14(19)18-12-4-2-1-3-9(12)7-13(18)15(20)21/h5-6,8-9,12-13H,1-4,7H2,(H,20,21)/t9-,12+,13+/m1/s1
InChIKeyDVYSQYZMMCMAMW-ICCXJUOJSA-N
XLogP2.08
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.31
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2S,3aR,7aS)-1-(3-fluoropyridine-4-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,3aR,7aS)-1-(3-fluoropyridine-4-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The IUPAC name of (2S,3aR,7aS)-1-(3-fluoropyridine-4-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (CID 124677200) is (2S,3aR,7aS)-1-(3-fluoropyridine-4-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.
What is the SMILES notation for (2S,3aR,7aS)-1-(3-fluoropyridine-4-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The canonical SMILES for (2S,3aR,7aS)-1-(3-fluoropyridine-4-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is O=C(O)[C@@H]1C[C@H]2CCCC[C@@H]2N1C(=O)c1ccncc1F.
What is the InChIKey of (2S,3aR,7aS)-1-(3-fluoropyridine-4-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The InChIKey is DVYSQYZMMCMAMW-ICCXJUOJSA-N. The full InChI is InChI=1S/C15H17FN2O3/c16-11-8-17-6-5-10(11)14(19)18-12-4-2-1-3-9(12)7-13(18)15(20)21/h5-6,8-9,12-13H,1-4,7H2,(H,20,21)/t9-,12+,13+/m1/s1.
What are the key properties of (2S,3aR,7aS)-1-(3-fluoropyridine-4-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
(2S,3aR,7aS)-1-(3-fluoropyridine-4-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid has a molecular weight of 292.31 g/mol, XLogP of 2.08, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aR,7aS)-1-(3-fluoropyridine-4-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is sourced from PubChem (CID 124677200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).