methyl (2S,3aS,7aR)-1-[2-(3-fluoroanilino)-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate

C18H23FN2O3 — CID 124743880

IUPACmethyl (2S,3aS,7aR)-1-[2-(3-fluoroanilino)-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H]2CCCC[C@H]2N1CC(=O)Nc1cccc(F)c1
InChIInChI=1S/C18H23FN2O3/c1-24-18(23)16-9-12-5-2-3-8-15(12)21(16)11-17(22)20-14-7-4-6-13(19)10-14/h4,6-7,10,12,15-16H,2-3,5,8-9,11H2,1H3,(H,20,22)/t12-,15+,16-/m0/s1
InChIKeyZGBGYNLMOBRSTN-MAZHCROVSA-N
MW334.39 g/mol
LogP2.57
Rot. Bonds4

About methyl (2S,3aS,7aR)-1-[2-(3-fluoroanilino)-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate

methyl (2S,3aS,7aR)-1-[2-(3-fluoroanilino)-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate (PubChem CID 124743880) has the molecular formula C18H23FN2O3 and a molecular weight of 334.39 g/mol. Its IUPAC name is methyl (2S,3aS,7aR)-1-[2-(3-fluoroanilino)-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3aS,7aR)-1-[2-(3-fluoroanilino)-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
PubChem CID124743880
Molecular FormulaC18H23FN2O3
Molecular Weight334.39 g/mol
Exact Mass334.17
IUPAC Namemethyl (2S,3aS,7aR)-1-[2-(3-fluoroanilino)-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H]2CCCC[C@H]2N1CC(=O)Nc1cccc(F)c1
InChIInChI=1S/C18H23FN2O3/c1-24-18(23)16-9-12-5-2-3-8-15(12)21(16)11-17(22)20-14-7-4-6-13(19)10-14/h4,6-7,10,12,15-16H,2-3,5,8-9,11H2,1H3,(H,20,22)/t12-,15+,16-/m0/s1
InChIKeyZGBGYNLMOBRSTN-MAZHCROVSA-N
XLogP2.57
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.39
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl (2S,3aS,7aR)-1-[2-(3-fluoroanilino)-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate 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

methyl (2S,3aR,7aR)-1-[2-(3-methoxyanilino)-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 129418894
methyl (2S,3aS,7aR)-1-[2-oxo-2-(pyridin-4-ylamino)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 124726790
(2S,3aR,7aR)-1-[2-(3-methylsulfanylanilino)-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 124792441
methyl 1-[2-[1-(2-chlorophenyl)ethylamino]-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 55663595
methyl (2S,3aR,7aR)-1-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 124788695
methyl (2S,3aS,7aR)-1-[2-oxo-2-(quinolin-5-ylamino)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 124789926
methyl 1-[2-[(5-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 55663761
2-[cyclohexyl(methyl)amino]-N-(3-fluorophenyl)acetamide
CID 4818308
N-(3-fluorophenyl)-2-[2-(3-methoxyphenyl)pyrrolidin-1-yl]acetamide
CID 51313328
2-(cyclobutylmethylamino)-N-(3-fluorophenyl)acetamide
CID 43298672
2-(cyclopropylmethylamino)-N-(3-fluorophenyl)acetamide
CID 28566886
2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-N-(3-fluorophenyl)acetamide
CID 102682225

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3aS,7aR)-1-[2-(3-fluoroanilino)-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate?
The IUPAC name of methyl (2S,3aS,7aR)-1-[2-(3-fluoroanilino)-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate (CID 124743880) is methyl (2S,3aS,7aR)-1-[2-(3-fluoroanilino)-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate.
What is the SMILES notation for methyl (2S,3aS,7aR)-1-[2-(3-fluoroanilino)-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate?
The canonical SMILES for methyl (2S,3aS,7aR)-1-[2-(3-fluoroanilino)-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate is COC(=O)[C@@H]1C[C@@H]2CCCC[C@H]2N1CC(=O)Nc1cccc(F)c1.
What is the InChIKey of methyl (2S,3aS,7aR)-1-[2-(3-fluoroanilino)-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate?
The InChIKey is ZGBGYNLMOBRSTN-MAZHCROVSA-N. The full InChI is InChI=1S/C18H23FN2O3/c1-24-18(23)16-9-12-5-2-3-8-15(12)21(16)11-17(22)20-14-7-4-6-13(19)10-14/h4,6-7,10,12,15-16H,2-3,5,8-9,11H2,1H3,(H,20,22)/t12-,15+,16-/m0/s1.
What are the key properties of methyl (2S,3aS,7aR)-1-[2-(3-fluoroanilino)-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate?
methyl (2S,3aS,7aR)-1-[2-(3-fluoroanilino)-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate has a molecular weight of 334.39 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3aS,7aR)-1-[2-(3-fluoroanilino)-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate is sourced from PubChem (CID 124743880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).