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

C20H27ClN2O5 — CID 55663345

IUPACmethyl 1-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
SMILESCOC(=O)C1CC2CCCCC2N1CC(=O)Nc1cc(Cl)c(OC)cc1OC
InChIInChI=1S/C20H27ClN2O5/c1-26-17-10-18(27-2)14(9-13(17)21)22-19(24)11-23-15-7-5-4-6-12(15)8-16(23)20(25)28-3/h9-10,12,15-16H,4-8,11H2,1-3H3,(H,22,24)
InChIKeyJZZIQSCRLVUHGD-UHFFFAOYSA-N
MW410.90 g/mol
LogP3.10
Rot. Bonds6

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

methyl 1-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate (PubChem CID 55663345) has the molecular formula C20H27ClN2O5 and a molecular weight of 410.90 g/mol. Its IUPAC name is methyl 1-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
PubChem CID55663345
Molecular FormulaC20H27ClN2O5
Molecular Weight410.90 g/mol
Exact Mass410.16
IUPAC Namemethyl 1-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
SMILESCOC(=O)C1CC2CCCCC2N1CC(=O)Nc1cc(Cl)c(OC)cc1OC
InChIInChI=1S/C20H27ClN2O5/c1-26-17-10-18(27-2)14(9-13(17)21)22-19(24)11-23-15-7-5-4-6-12(15)8-16(23)20(25)28-3/h9-10,12,15-16H,4-8,11H2,1-3H3,(H,22,24)
InChIKeyJZZIQSCRLVUHGD-UHFFFAOYSA-N
XLogP3.10
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.90
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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,7aS)-1-[2-(2-carbamoylanilino)-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 52501599
methyl 1-[2-[2-[(4-fluorophenyl)carbamoyl]anilino]-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 55663661
N-(5-chloro-2,4-dimethoxyphenyl)-2-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]acetamide
CID 55864288
2-[(3aS,6aS)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-N-(5-chloro-2,4-dimethoxyphenyl)acetamide
CID 136582407
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
N-(5-chloro-2,4-dimethoxyphenyl)-2-[3-(methylamino)piperidin-1-yl]acetamide
CID 119919693
N-(5-chloro-2,4-dimethoxyphenyl)-2-[2-(3,4-dichlorophenyl)pyrrolidin-1-yl]acetamide
CID 55839490
methyl (2S,3aS,7aR)-1-[2-(benzylcarbamoylamino)-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 124838839
2-(azepan-1-yl)-N-(4-chloro-2,5-dimethoxyphenyl)acetamide
CID 6469154
N-(5-chloro-2,4-dimethoxyphenyl)-2-methoxyacetamide
CID 836298
2-amino-N-(5-chloro-2,4-dimethoxyphenyl)acetamide
CID 24690060

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate?
The IUPAC name of methyl 1-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate (CID 55663345) is methyl 1-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate.
What is the SMILES notation for methyl 1-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate?
The canonical SMILES for methyl 1-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate is COC(=O)C1CC2CCCCC2N1CC(=O)Nc1cc(Cl)c(OC)cc1OC.
What is the InChIKey of methyl 1-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate?
The InChIKey is JZZIQSCRLVUHGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27ClN2O5/c1-26-17-10-18(27-2)14(9-13(17)21)22-19(24)11-23-15-7-5-4-6-12(15)8-16(23)20(25)28-3/h9-10,12,15-16H,4-8,11H2,1-3H3,(H,22,24).
What are the key properties of methyl 1-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate?
methyl 1-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate has a molecular weight of 410.90 g/mol, XLogP of 3.10, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate is sourced from PubChem (CID 55663345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).