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

C19H25ClN2O4 — CID 124788695

IUPACmethyl (2S,3aR,7aR)-1-[2-(5-chloro-2-methoxyanilino)-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)Nc1cc(Cl)ccc1OC
InChIInChI=1S/C19H25ClN2O4/c1-25-17-8-7-13(20)10-14(17)21-18(23)11-22-15-6-4-3-5-12(15)9-16(22)19(24)26-2/h7-8,10,12,15-16H,3-6,9,11H2,1-2H3,(H,21,23)/t12-,15-,16+/m1/s1
InChIKeyDRRSVZNVHSPCLY-WQVCFCJDSA-N
MW380.87 g/mol
LogP3.09
Rot. Bonds5

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

methyl (2S,3aR,7aR)-1-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate (PubChem CID 124788695) has the molecular formula C19H25ClN2O4 and a molecular weight of 380.87 g/mol. Its IUPAC name is methyl (2S,3aR,7aR)-1-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3aR,7aR)-1-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
PubChem CID124788695
Molecular FormulaC19H25ClN2O4
Molecular Weight380.87 g/mol
Exact Mass380.15
IUPAC Namemethyl (2S,3aR,7aR)-1-[2-(5-chloro-2-methoxyanilino)-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)Nc1cc(Cl)ccc1OC
InChIInChI=1S/C19H25ClN2O4/c1-25-17-8-7-13(20)10-14(17)21-18(23)11-22-15-6-4-3-5-12(15)9-16(22)19(24)26-2/h7-8,10,12,15-16H,3-6,9,11H2,1-2H3,(H,21,23)/t12-,15-,16+/m1/s1
InChIKeyDRRSVZNVHSPCLY-WQVCFCJDSA-N
XLogP3.09
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.87
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl (2S,3aR,7aR)-1-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate with MolForge

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Related Compounds

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methyl 2-[1-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]piperidin-2-yl]acetate
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N-(5-chloro-2-methoxyphenyl)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]acetamide
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Frequently Asked Questions

What is the IUPAC name of methyl (2S,3aR,7aR)-1-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate?
The IUPAC name of 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) is methyl (2S,3aR,7aR)-1-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate.
What is the SMILES notation for methyl (2S,3aR,7aR)-1-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate?
The canonical SMILES for methyl (2S,3aR,7aR)-1-[2-(5-chloro-2-methoxyanilino)-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)Nc1cc(Cl)ccc1OC.
What is the InChIKey of methyl (2S,3aR,7aR)-1-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate?
The InChIKey is DRRSVZNVHSPCLY-WQVCFCJDSA-N. The full InChI is InChI=1S/C19H25ClN2O4/c1-25-17-8-7-13(20)10-14(17)21-18(23)11-22-15-6-4-3-5-12(15)9-16(22)19(24)26-2/h7-8,10,12,15-16H,3-6,9,11H2,1-2H3,(H,21,23)/t12-,15-,16+/m1/s1.
What are the key properties of methyl (2S,3aR,7aR)-1-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate?
methyl (2S,3aR,7aR)-1-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate has a molecular weight of 380.87 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3aR,7aR)-1-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate is sourced from PubChem (CID 124788695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).