(2S,3aR,7aR)-1-[(2,4-difluorophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

C16H19F2NO2 — CID 124833349

IUPAC(2S,3aR,7aR)-1-[(2,4-difluorophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@H]2CCCC[C@H]2N1Cc1ccc(F)cc1F
InChIInChI=1S/C16H19F2NO2/c17-12-6-5-11(13(18)8-12)9-19-14-4-2-1-3-10(14)7-15(19)16(20)21/h5-6,8,10,14-15H,1-4,7,9H2,(H,20,21)/t10-,14-,15+/m1/s1
InChIKeyGLNPKUJYMURBAP-KMUNFCNLSA-N
MW295.33 g/mol
LogP3.18
Rot. Bonds3

About (2S,3aR,7aR)-1-[(2,4-difluorophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

(2S,3aR,7aR)-1-[(2,4-difluorophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (PubChem CID 124833349) has the molecular formula C16H19F2NO2 and a molecular weight of 295.33 g/mol. Its IUPAC name is (2S,3aR,7aR)-1-[(2,4-difluorophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3aR,7aR)-1-[(2,4-difluorophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
PubChem CID124833349
Molecular FormulaC16H19F2NO2
Molecular Weight295.33 g/mol
Exact Mass295.14
IUPAC Name(2S,3aR,7aR)-1-[(2,4-difluorophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@H]2CCCC[C@H]2N1Cc1ccc(F)cc1F
InChIInChI=1S/C16H19F2NO2/c17-12-6-5-11(13(18)8-12)9-19-14-4-2-1-3-10(14)7-15(19)16(20)21/h5-6,8,10,14-15H,1-4,7,9H2,(H,20,21)/t10-,14-,15+/m1/s1
InChIKeyGLNPKUJYMURBAP-KMUNFCNLSA-N
XLogP3.18
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.33
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2S,3aS,7aR)-1-[(4-bromo-2-fluorophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 124833730
1-[(4-hydroxyphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 66469346
1-[(4-ethylphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 66471311
1-[[5-(4-fluoro-2-methylphenyl)furan-2-yl]methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 122040964
1-[(2,4-difluorophenyl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 119908716
(2S,3aR,7aS)-1-[2-(4-fluorophenoxy)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 125148825
(2S,3aR,7aR)-1-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 125144172
1-[(5-fluoro-2-nitrophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 51105630
(2S,3aR,7aR)-1-[(3,4-dichlorophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 124833645
1-[(3-methoxynaphthalen-2-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 122041031
1-[(5-ethylfuran-2-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 66470950
(2S,3aR,7aS)-1-[(4-carbamoylphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 125144128

Frequently Asked Questions

What is the IUPAC name of (2S,3aR,7aR)-1-[(2,4-difluorophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The IUPAC name of (2S,3aR,7aR)-1-[(2,4-difluorophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (CID 124833349) is (2S,3aR,7aR)-1-[(2,4-difluorophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.
What is the SMILES notation for (2S,3aR,7aR)-1-[(2,4-difluorophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The canonical SMILES for (2S,3aR,7aR)-1-[(2,4-difluorophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is O=C(O)[C@@H]1C[C@H]2CCCC[C@H]2N1Cc1ccc(F)cc1F.
What is the InChIKey of (2S,3aR,7aR)-1-[(2,4-difluorophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The InChIKey is GLNPKUJYMURBAP-KMUNFCNLSA-N. The full InChI is InChI=1S/C16H19F2NO2/c17-12-6-5-11(13(18)8-12)9-19-14-4-2-1-3-10(14)7-15(19)16(20)21/h5-6,8,10,14-15H,1-4,7,9H2,(H,20,21)/t10-,14-,15+/m1/s1.
What are the key properties of (2S,3aR,7aR)-1-[(2,4-difluorophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
(2S,3aR,7aR)-1-[(2,4-difluorophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid has a molecular weight of 295.33 g/mol, XLogP of 3.18, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aR,7aR)-1-[(2,4-difluorophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is sourced from PubChem (CID 124833349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).