(2S,3aR,7aR)-1-[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

C16H19BrN2O4 — CID 125147759

IUPAC(2S,3aR,7aR)-1-[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]-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)Cn1cc(Br)ccc1=O
InChIInChI=1S/C16H19BrN2O4/c17-11-5-6-14(20)18(8-11)9-15(21)19-12-4-2-1-3-10(12)7-13(19)16(22)23/h5-6,8,10,12-13H,1-4,7,9H2,(H,22,23)/t10-,12-,13+/m1/s1
InChIKeyDTLLXUNUHPVODZ-RTXFEEFZSA-N
MW383.24 g/mol
LogP1.86
Rot. Bonds3

About (2S,3aR,7aR)-1-[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

(2S,3aR,7aR)-1-[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (PubChem CID 125147759) has the molecular formula C16H19BrN2O4 and a molecular weight of 383.24 g/mol. Its IUPAC name is (2S,3aR,7aR)-1-[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3aR,7aR)-1-[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
PubChem CID125147759
Molecular FormulaC16H19BrN2O4
Molecular Weight383.24 g/mol
Exact Mass382.05
IUPAC Name(2S,3aR,7aR)-1-[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]-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)Cn1cc(Br)ccc1=O
InChIInChI=1S/C16H19BrN2O4/c17-11-5-6-14(20)18(8-11)9-15(21)19-12-4-2-1-3-10(12)7-13(19)16(22)23/h5-6,8,10,12-13H,1-4,7,9H2,(H,22,23)/t10-,12-,13+/m1/s1
InChIKeyDTLLXUNUHPVODZ-RTXFEEFZSA-N
XLogP1.86
TPSA79.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.24
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S,3aR,7aR)-1-[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid with MolForge

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Related Compounds

(2S,4R)-1-[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 63857642
5-bromo-1-(2-cyclopentyl-2-oxoethyl)pyridin-2-one
CID 104751175
1-[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]pyrrolidine-3-carboxylic acid
CID 63030591
1-[2-(5-bromo-2-methoxyphenyl)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 119169166
(2S,3aR,7aR)-1-(5-chlorofuran-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 124836111
3-[(2S)-1-[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]piperidin-2-yl]propanoic acid
CID 124699681
(2S,3aR,7aS)-1-[2-(benzotriazol-1-yl)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 125147819
(2S,3aR,7aR)-1-(3,3,3-trifluoropropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 124833727
2-(5-bromo-2-oxo-1-pyridinyl)-N-[(1R,2R)-2-hydroxycyclohexyl]acetamide
CID 94414346
4-[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]-N-cyclohexylpiperazine-1-carboxamide
CID 55637875
1-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 131962010
(2S,3aS,7aS)-1-oxalo-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 124734197

Frequently Asked Questions

What is the IUPAC name of (2S,3aR,7aR)-1-[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The IUPAC name of (2S,3aR,7aR)-1-[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (CID 125147759) is (2S,3aR,7aR)-1-[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.
What is the SMILES notation for (2S,3aR,7aR)-1-[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The canonical SMILES for (2S,3aR,7aR)-1-[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]-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)Cn1cc(Br)ccc1=O.
What is the InChIKey of (2S,3aR,7aR)-1-[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The InChIKey is DTLLXUNUHPVODZ-RTXFEEFZSA-N. The full InChI is InChI=1S/C16H19BrN2O4/c17-11-5-6-14(20)18(8-11)9-15(21)19-12-4-2-1-3-10(12)7-13(19)16(22)23/h5-6,8,10,12-13H,1-4,7,9H2,(H,22,23)/t10-,12-,13+/m1/s1.
What are the key properties of (2S,3aR,7aR)-1-[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
(2S,3aR,7aR)-1-[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid has a molecular weight of 383.24 g/mol, XLogP of 1.86, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aR,7aR)-1-[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is sourced from PubChem (CID 125147759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).