1-(2-chloro-3-fluorobenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

C16H17ClFNO3 — CID 119168942

IUPAC1-(2-chloro-3-fluorobenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESO=C(O)C1CC2CCCCC2N1C(=O)c1cccc(F)c1Cl
InChIInChI=1S/C16H17ClFNO3/c17-14-10(5-3-6-11(14)18)15(20)19-12-7-2-1-4-9(12)8-13(19)16(21)22/h3,5-6,9,12-13H,1-2,4,7-8H2,(H,21,22)
InChIKeyCZFUVKZPMBFRIF-UHFFFAOYSA-N
MW325.77 g/mol
LogP3.34
Rot. Bonds2

About 1-(2-chloro-3-fluorobenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

1-(2-chloro-3-fluorobenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (PubChem CID 119168942) has the molecular formula C16H17ClFNO3 and a molecular weight of 325.77 g/mol. Its IUPAC name is 1-(2-chloro-3-fluorobenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.

Molecular Properties

Compound Name1-(2-chloro-3-fluorobenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
PubChem CID119168942
Molecular FormulaC16H17ClFNO3
Molecular Weight325.77 g/mol
Exact Mass325.09
IUPAC Name1-(2-chloro-3-fluorobenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESO=C(O)C1CC2CCCCC2N1C(=O)c1cccc(F)c1Cl
InChIInChI=1S/C16H17ClFNO3/c17-14-10(5-3-6-11(14)18)15(20)19-12-7-2-1-4-9(12)8-13(19)16(21)22/h3,5-6,9,12-13H,1-2,4,7-8H2,(H,21,22)
InChIKeyCZFUVKZPMBFRIF-UHFFFAOYSA-N
XLogP3.34
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.77
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-(2-chloro-3-fluorobenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid with MolForge

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Related Compounds

(2S,3aR,7aR)-1-(2,3-difluorobenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 125130258
(2S,3aS,7aS)-1-(2,3,4-trifluorobenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 124701054
1-(2-fluoro-4-methylbenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 119169139
(2S,3aR,7aS)-1-(3-fluoropyridine-4-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 124677200
1-(2-chloro-3-fluorobenzoyl)azepane-2-carboxylic acid
CID 81453685
(2R,3aS,7aR)-1-(3-chlorobenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 51703815
1-(1H-indole-7-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 84584768
(2S,3aS,7aR)-1-(1H-indole-4-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 125147690
1-[2-(2,6-difluorophenyl)cyclopropanecarbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 119169141
(2S,3aR,7aR)-1-(5-chlorofuran-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 124836111
(2S,3aR,7aS)-1-(4-chloro-2-fluorobenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 98731267
(2S,3aR,7aR)-1-(2-methoxypyridine-3-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 125118091

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-3-fluorobenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The IUPAC name of 1-(2-chloro-3-fluorobenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (CID 119168942) is 1-(2-chloro-3-fluorobenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.
What is the SMILES notation for 1-(2-chloro-3-fluorobenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The canonical SMILES for 1-(2-chloro-3-fluorobenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is O=C(O)C1CC2CCCCC2N1C(=O)c1cccc(F)c1Cl.
What is the InChIKey of 1-(2-chloro-3-fluorobenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The InChIKey is CZFUVKZPMBFRIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClFNO3/c17-14-10(5-3-6-11(14)18)15(20)19-12-7-2-1-4-9(12)8-13(19)16(21)22/h3,5-6,9,12-13H,1-2,4,7-8H2,(H,21,22).
What are the key properties of 1-(2-chloro-3-fluorobenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
1-(2-chloro-3-fluorobenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid has a molecular weight of 325.77 g/mol, XLogP of 3.34, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-3-fluorobenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is sourced from PubChem (CID 119168942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).