methyl 2-[[(2S,3aR,7aR)-1-benzoyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]acetate

C19H24N2O4 — CID 124776472

IUPACmethyl 2-[[(2S,3aR,7aR)-1-benzoyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]acetate
SMILESCOC(=O)CNC(=O)[C@@H]1C[C@H]2CCCC[C@H]2N1C(=O)c1ccccc1
InChIInChI=1S/C19H24N2O4/c1-25-17(22)12-20-18(23)16-11-14-9-5-6-10-15(14)21(16)19(24)13-7-3-2-4-8-13/h2-4,7-8,14-16H,5-6,9-12H2,1H3,(H,20,23)/t14-,15-,16+/m1/s1
InChIKeyZOTBBSBLMSTOBS-OAGGEKHMSA-N
MW344.41 g/mol
LogP1.75
Rot. Bonds4

About methyl 2-[[(2S,3aR,7aR)-1-benzoyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]acetate

methyl 2-[[(2S,3aR,7aR)-1-benzoyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]acetate (PubChem CID 124776472) has the molecular formula C19H24N2O4 and a molecular weight of 344.41 g/mol. Its IUPAC name is methyl 2-[[(2S,3aR,7aR)-1-benzoyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[(2S,3aR,7aR)-1-benzoyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]acetate
PubChem CID124776472
Molecular FormulaC19H24N2O4
Molecular Weight344.41 g/mol
Exact Mass344.17
IUPAC Namemethyl 2-[[(2S,3aR,7aR)-1-benzoyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]acetate
SMILESCOC(=O)CNC(=O)[C@@H]1C[C@H]2CCCC[C@H]2N1C(=O)c1ccccc1
InChIInChI=1S/C19H24N2O4/c1-25-17(22)12-20-18(23)16-11-14-9-5-6-10-15(14)21(16)19(24)13-7-3-2-4-8-13/h2-4,7-8,14-16H,5-6,9-12H2,1H3,(H,20,23)/t14-,15-,16+/m1/s1
InChIKeyZOTBBSBLMSTOBS-OAGGEKHMSA-N
XLogP1.75
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 2-[[(2S,3aR,7aR)-1-benzoyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]acetate with MolForge

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Related Compounds

methyl (2S,3aS,7aS)-1-benzoyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 11162004
3-[[(2S,3aS,7aR)-1-benzoyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]propanoic acid
CID 129466820
1-benzoyl-N-[3-(methylamino)propyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;hydrochloride
CID 119431726
N-(3-aminopropyl)-1-benzoyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;hydrochloride
CID 119406820
2-[(1-benzoyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl)amino]propanoic acid
CID 119225256
1-benzoyl-N-(1-phenylethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 112805006
(1-benzoyl-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl)-[4-(methylaminomethyl)piperidin-1-yl]methanone
CID 119544723
1-benzoyl-N-(2-piperidin-3-ylethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;hydrochloride
CID 119557144
1-benzoyl-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 56579721
3-[(1-benzoyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl)-methylamino]propanoic acid
CID 119232679
(2S,3aS,7aS)-1-(3-chlorobenzoyl)-N-(cyclopentylmethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 98766911
1-(4-chlorobenzoyl)-N-[2-(methylamino)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 119503753

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(2S,3aR,7aR)-1-benzoyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]acetate?
The IUPAC name of methyl 2-[[(2S,3aR,7aR)-1-benzoyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]acetate (CID 124776472) is methyl 2-[[(2S,3aR,7aR)-1-benzoyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]acetate.
What is the SMILES notation for methyl 2-[[(2S,3aR,7aR)-1-benzoyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]acetate?
The canonical SMILES for methyl 2-[[(2S,3aR,7aR)-1-benzoyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]acetate is COC(=O)CNC(=O)[C@@H]1C[C@H]2CCCC[C@H]2N1C(=O)c1ccccc1.
What is the InChIKey of methyl 2-[[(2S,3aR,7aR)-1-benzoyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]acetate?
The InChIKey is ZOTBBSBLMSTOBS-OAGGEKHMSA-N. The full InChI is InChI=1S/C19H24N2O4/c1-25-17(22)12-20-18(23)16-11-14-9-5-6-10-15(14)21(16)19(24)13-7-3-2-4-8-13/h2-4,7-8,14-16H,5-6,9-12H2,1H3,(H,20,23)/t14-,15-,16+/m1/s1.
What are the key properties of methyl 2-[[(2S,3aR,7aR)-1-benzoyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]acetate?
methyl 2-[[(2S,3aR,7aR)-1-benzoyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]acetate has a molecular weight of 344.41 g/mol, XLogP of 1.75, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(2S,3aR,7aR)-1-benzoyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]acetate is sourced from PubChem (CID 124776472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).