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

C16H19N3O4 — CID 125130237

IUPAC(2S,3aR,7aS)-1-(5-carbamoylpyridine-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESNC(=O)c1ccc(C(=O)N2[C@H](C(=O)O)C[C@H]3CCCC[C@@H]32)nc1
InChIInChI=1S/C16H19N3O4/c17-14(20)10-5-6-11(18-8-10)15(21)19-12-4-2-1-3-9(12)7-13(19)16(22)23/h5-6,8-9,12-13H,1-4,7H2,(H2,17,20)(H,22,23)/t9-,12+,13+/m1/s1
InChIKeyJAWDYSORCRPCNN-ICCXJUOJSA-N
MW317.35 g/mol
LogP1.04
Rot. Bonds3

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

(2S,3aR,7aS)-1-(5-carbamoylpyridine-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (PubChem CID 125130237) has the molecular formula C16H19N3O4 and a molecular weight of 317.35 g/mol. Its IUPAC name is (2S,3aR,7aS)-1-(5-carbamoylpyridine-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3aR,7aS)-1-(5-carbamoylpyridine-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
PubChem CID125130237
Molecular FormulaC16H19N3O4
Molecular Weight317.35 g/mol
Exact Mass317.14
IUPAC Name(2S,3aR,7aS)-1-(5-carbamoylpyridine-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESNC(=O)c1ccc(C(=O)N2[C@H](C(=O)O)C[C@H]3CCCC[C@@H]32)nc1
InChIInChI=1S/C16H19N3O4/c17-14(20)10-5-6-11(18-8-10)15(21)19-12-4-2-1-3-9(12)7-13(19)16(22)23/h5-6,8-9,12-13H,1-4,7H2,(H2,17,20)(H,22,23)/t9-,12+,13+/m1/s1
InChIKeyJAWDYSORCRPCNN-ICCXJUOJSA-N
XLogP1.04
TPSA113.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.35
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S,3aR,7aS)-1-(5-carbamoylpyridine-2-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

Related Compounds

1-(5-carbamoylpyridine-2-carbonyl)piperidine-2-carboxylic acid
CID 119137717
1-(6-oxo-1H-pyrazine-3-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 43211215
(2S,3aS,7aS)-1-[6-(dimethylamino)pyridine-3-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 124685183
(2S,3aR,7aS)-1-[6-(dimethylamino)pyridine-3-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 124685181
(2S,3aR,7aR)-1-[6-(dimethylamino)pyridine-3-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 125138115
(2S,3aR,7aR)-1-(1,2-oxazole-3-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 129430578
(2S,3aR,7aS)-1-(6-ethoxypyridine-3-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 124683824
1-(6-methylpyridine-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 16791558
1-[4-(carbamoylamino)benzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 119169372
(2S,3aS,7aS)-1-(2-methylpyrimidine-4-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 125150994
(2S,3aS,7aS)-1-(5-cyano-6-methylpyridine-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 129467155
(2S,3aS,7aS)-1-(1-cyclopentylpyrazole-3-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 124701207

Frequently Asked Questions

What is the IUPAC name of (2S,3aR,7aS)-1-(5-carbamoylpyridine-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The IUPAC name of (2S,3aR,7aS)-1-(5-carbamoylpyridine-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (CID 125130237) is (2S,3aR,7aS)-1-(5-carbamoylpyridine-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.
What is the SMILES notation for (2S,3aR,7aS)-1-(5-carbamoylpyridine-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The canonical SMILES for (2S,3aR,7aS)-1-(5-carbamoylpyridine-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is NC(=O)c1ccc(C(=O)N2[C@H](C(=O)O)C[C@H]3CCCC[C@@H]32)nc1.
What is the InChIKey of (2S,3aR,7aS)-1-(5-carbamoylpyridine-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The InChIKey is JAWDYSORCRPCNN-ICCXJUOJSA-N. The full InChI is InChI=1S/C16H19N3O4/c17-14(20)10-5-6-11(18-8-10)15(21)19-12-4-2-1-3-9(12)7-13(19)16(22)23/h5-6,8-9,12-13H,1-4,7H2,(H2,17,20)(H,22,23)/t9-,12+,13+/m1/s1.
What are the key properties of (2S,3aR,7aS)-1-(5-carbamoylpyridine-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
(2S,3aR,7aS)-1-(5-carbamoylpyridine-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid has a molecular weight of 317.35 g/mol, XLogP of 1.04, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aR,7aS)-1-(5-carbamoylpyridine-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is sourced from PubChem (CID 125130237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).