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

C14H16ClNO4 — CID 124836111

IUPAC(2S,3aR,7aR)-1-(5-chlorofuran-2-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)c1ccc(Cl)o1
InChIInChI=1S/C14H16ClNO4/c15-12-6-5-11(20-12)13(17)16-9-4-2-1-3-8(9)7-10(16)14(18)19/h5-6,8-10H,1-4,7H2,(H,18,19)/t8-,9-,10+/m1/s1
InChIKeyGLIRJSWAKDYESD-BBBLOLIVSA-N
MW297.74 g/mol
LogP2.79
Rot. Bonds2

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

(2S,3aR,7aR)-1-(5-chlorofuran-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (PubChem CID 124836111) has the molecular formula C14H16ClNO4 and a molecular weight of 297.74 g/mol. Its IUPAC name is (2S,3aR,7aR)-1-(5-chlorofuran-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3aR,7aR)-1-(5-chlorofuran-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
PubChem CID124836111
Molecular FormulaC14H16ClNO4
Molecular Weight297.74 g/mol
Exact Mass297.08
IUPAC Name(2S,3aR,7aR)-1-(5-chlorofuran-2-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)c1ccc(Cl)o1
InChIInChI=1S/C14H16ClNO4/c15-12-6-5-11(20-12)13(17)16-9-4-2-1-3-8(9)7-10(16)14(18)19/h5-6,8-10H,1-4,7H2,(H,18,19)/t8-,9-,10+/m1/s1
InChIKeyGLIRJSWAKDYESD-BBBLOLIVSA-N
XLogP2.79
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.74
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

1-[5-(methylsulfonylmethyl)furan-2-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 119169268
(2S,3aS,7aR)-1-[5-[(2-oxo-1-pyridinyl)methyl]furan-2-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 125152047
(2R,3aS,7aR)-1-(3-chlorobenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 51703815
(2S,3aR,7aR)-1-(1,2-oxazole-3-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 129430578
methyl (2S,3aR,7aR)-1-(5-methylfuran-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 124801962
1-(2-chloro-3-fluorobenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 119168942
(2S,3aR,7aS)-1-[4-(methoxymethyl)benzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 124687064
(2S,3aR,7aS)-1-(2-methylfuran-3-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 98750400
1-(3-hydroxypyridine-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 60924383
(2S,3aS,7aS)-1-(2,3,4-trifluorobenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 124701054
(2S,3aS,7aS)-1-oxalo-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 124734197
(2S,4S)-1-(5-chlorofuran-2-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 28790231

Frequently Asked Questions

What is the IUPAC name of (2S,3aR,7aR)-1-(5-chlorofuran-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The IUPAC name of (2S,3aR,7aR)-1-(5-chlorofuran-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (CID 124836111) is (2S,3aR,7aR)-1-(5-chlorofuran-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.
What is the SMILES notation for (2S,3aR,7aR)-1-(5-chlorofuran-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The canonical SMILES for (2S,3aR,7aR)-1-(5-chlorofuran-2-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)c1ccc(Cl)o1.
What is the InChIKey of (2S,3aR,7aR)-1-(5-chlorofuran-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The InChIKey is GLIRJSWAKDYESD-BBBLOLIVSA-N. The full InChI is InChI=1S/C14H16ClNO4/c15-12-6-5-11(20-12)13(17)16-9-4-2-1-3-8(9)7-10(16)14(18)19/h5-6,8-10H,1-4,7H2,(H,18,19)/t8-,9-,10+/m1/s1.
What are the key properties of (2S,3aR,7aR)-1-(5-chlorofuran-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
(2S,3aR,7aR)-1-(5-chlorofuran-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid has a molecular weight of 297.74 g/mol, XLogP of 2.79, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aR,7aR)-1-(5-chlorofuran-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is sourced from PubChem (CID 124836111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).