(2S,3aR,7aR)-1-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

C18H23FN2O3 — CID 125144172

IUPAC(2S,3aR,7aR)-1-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESO=C(CN1[C@@H]2CCCC[C@@H]2C[C@H]1C(=O)O)NCc1ccccc1F
InChIInChI=1S/C18H23FN2O3/c19-14-7-3-1-6-13(14)10-20-17(22)11-21-15-8-4-2-5-12(15)9-16(21)18(23)24/h1,3,6-7,12,15-16H,2,4-5,8-11H2,(H,20,22)(H,23,24)/t12-,15-,16+/m1/s1
InChIKeyZOJQICCZAZPPCZ-WQVCFCJDSA-N
MW334.39 g/mol
LogP2.16
Rot. Bonds5

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

(2S,3aR,7aR)-1-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (PubChem CID 125144172) has the molecular formula C18H23FN2O3 and a molecular weight of 334.39 g/mol. Its IUPAC name is (2S,3aR,7aR)-1-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3aR,7aR)-1-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
PubChem CID125144172
Molecular FormulaC18H23FN2O3
Molecular Weight334.39 g/mol
Exact Mass334.17
IUPAC Name(2S,3aR,7aR)-1-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESO=C(CN1[C@@H]2CCCC[C@@H]2C[C@H]1C(=O)O)NCc1ccccc1F
InChIInChI=1S/C18H23FN2O3/c19-14-7-3-1-6-13(14)10-20-17(22)11-21-15-8-4-2-5-12(15)9-16(21)18(23)24/h1,3,6-7,12,15-16H,2,4-5,8-11H2,(H,20,22)(H,23,24)/t12-,15-,16+/m1/s1
InChIKeyZOJQICCZAZPPCZ-WQVCFCJDSA-N
XLogP2.16
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.39
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2S,3aR,7aR)-1-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S,3aR,7aR)-1-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 125143906
(2S,3aS,7aS)-1-[2-oxo-2-(3-phenylpropylamino)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 125147742
(2S,3aR,7aS)-1-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 125149463
(2S,3aR,7aR)-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 124833553
(2S,3aR,7aR)-1-[2-(cyclopropylmethylamino)-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 124778260
(2S,3aR,7aS)-1-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 124820080
1-[2-(2-methylpropylamino)-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 66471531
(2S,3aR,7aR)-1-[(2,4-difluorophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 124833349
1-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]piperidine-2-carboxamide
CID 17428154
1-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]pyrrolidine-3-carboxylic acid
CID 63031194
N-[(2-fluorophenyl)methyl]-2-[4-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]-1,4-diazepan-1-yl]acetamide
CID 31313746
(2S,3aS,7aR)-1-[(4-bromo-2-fluorophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 124833730

Frequently Asked Questions

What is the IUPAC name of (2S,3aR,7aR)-1-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The IUPAC name of (2S,3aR,7aR)-1-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (CID 125144172) is (2S,3aR,7aR)-1-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.
What is the SMILES notation for (2S,3aR,7aR)-1-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The canonical SMILES for (2S,3aR,7aR)-1-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is O=C(CN1[C@@H]2CCCC[C@@H]2C[C@H]1C(=O)O)NCc1ccccc1F.
What is the InChIKey of (2S,3aR,7aR)-1-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The InChIKey is ZOJQICCZAZPPCZ-WQVCFCJDSA-N. The full InChI is InChI=1S/C18H23FN2O3/c19-14-7-3-1-6-13(14)10-20-17(22)11-21-15-8-4-2-5-12(15)9-16(21)18(23)24/h1,3,6-7,12,15-16H,2,4-5,8-11H2,(H,20,22)(H,23,24)/t12-,15-,16+/m1/s1.
What are the key properties of (2S,3aR,7aR)-1-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
(2S,3aR,7aR)-1-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid has a molecular weight of 334.39 g/mol, XLogP of 2.16, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aR,7aR)-1-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is sourced from PubChem (CID 125144172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).