(2S,3aR,7aS)-1-[2-(4-fluorophenoxy)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

C17H22FNO3 — CID 125148825

IUPAC(2S,3aR,7aS)-1-[2-(4-fluorophenoxy)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@H]2CCCC[C@@H]2N1CCOc1ccc(F)cc1
InChIInChI=1S/C17H22FNO3/c18-13-5-7-14(8-6-13)22-10-9-19-15-4-2-1-3-12(15)11-16(19)17(20)21/h5-8,12,15-16H,1-4,9-11H2,(H,20,21)/t12-,15+,16+/m1/s1
InChIKeyOCCDXRINFYMWTQ-KCXAZCMYSA-N
MW307.36 g/mol
LogP2.92
Rot. Bonds5

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

(2S,3aR,7aS)-1-[2-(4-fluorophenoxy)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (PubChem CID 125148825) has the molecular formula C17H22FNO3 and a molecular weight of 307.36 g/mol. Its IUPAC name is (2S,3aR,7aS)-1-[2-(4-fluorophenoxy)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3aR,7aS)-1-[2-(4-fluorophenoxy)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
PubChem CID125148825
Molecular FormulaC17H22FNO3
Molecular Weight307.36 g/mol
Exact Mass307.16
IUPAC Name(2S,3aR,7aS)-1-[2-(4-fluorophenoxy)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@H]2CCCC[C@@H]2N1CCOc1ccc(F)cc1
InChIInChI=1S/C17H22FNO3/c18-13-5-7-14(8-6-13)22-10-9-19-15-4-2-1-3-12(15)11-16(19)17(20)21/h5-8,12,15-16H,1-4,9-11H2,(H,20,21)/t12-,15+,16+/m1/s1
InChIKeyOCCDXRINFYMWTQ-KCXAZCMYSA-N
XLogP2.92
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.36
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,3aR,7aR)-1-[2-(3-methylphenoxy)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 125143929
(2S,3aR,7aR)-1-[(2,4-difluorophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 124833349
1-[4-(2-methoxyethoxy)benzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 119169345
1-[(4-hydroxyphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 66469346
1-octadecyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 163805410
1-[(4-ethylphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 66471311
(2S,3aR,7aS)-1-[(4-carbamoylphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 125144128
(2S,3aS,7aS)-1-[(3-propan-2-yloxyphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 124682854
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-(trifluoromethoxy)ethyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid
CID 66471734
(2S,3aS,7aR)-1-[(4-bromo-2-fluorophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 124833730
1-(pyridin-2-ylmethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 66471528

Frequently Asked Questions

What is the IUPAC name of (2S,3aR,7aS)-1-[2-(4-fluorophenoxy)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The IUPAC name of (2S,3aR,7aS)-1-[2-(4-fluorophenoxy)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (CID 125148825) is (2S,3aR,7aS)-1-[2-(4-fluorophenoxy)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.
What is the SMILES notation for (2S,3aR,7aS)-1-[2-(4-fluorophenoxy)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The canonical SMILES for (2S,3aR,7aS)-1-[2-(4-fluorophenoxy)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is O=C(O)[C@@H]1C[C@H]2CCCC[C@@H]2N1CCOc1ccc(F)cc1.
What is the InChIKey of (2S,3aR,7aS)-1-[2-(4-fluorophenoxy)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The InChIKey is OCCDXRINFYMWTQ-KCXAZCMYSA-N. The full InChI is InChI=1S/C17H22FNO3/c18-13-5-7-14(8-6-13)22-10-9-19-15-4-2-1-3-12(15)11-16(19)17(20)21/h5-8,12,15-16H,1-4,9-11H2,(H,20,21)/t12-,15+,16+/m1/s1.
What are the key properties of (2S,3aR,7aS)-1-[2-(4-fluorophenoxy)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
(2S,3aR,7aS)-1-[2-(4-fluorophenoxy)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid has a molecular weight of 307.36 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aR,7aS)-1-[2-(4-fluorophenoxy)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is sourced from PubChem (CID 125148825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).