methyl (2S,3aR,7aS)-1-(3-acetamido-4-methoxyphenyl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate

C19H26N2O6S — CID 98681310

IUPACmethyl (2S,3aR,7aS)-1-(3-acetamido-4-methoxyphenyl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H]2CCCC[C@@H]2N1S(=O)(=O)c1ccc(OC)c(NC(C)=O)c1
InChIInChI=1S/C19H26N2O6S/c1-12(22)20-15-11-14(8-9-18(15)26-2)28(24,25)21-16-7-5-4-6-13(16)10-17(21)19(23)27-3/h8-9,11,13,16-17H,4-7,10H2,1-3H3,(H,20,22)/t13-,16+,17+/m1/s1
InChIKeyDZOOMBZZZOKXKM-COXVUDFISA-N
MW410.49 g/mol
LogP2.15
Rot. Bonds5

About methyl (2S,3aR,7aS)-1-(3-acetamido-4-methoxyphenyl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate

methyl (2S,3aR,7aS)-1-(3-acetamido-4-methoxyphenyl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate (PubChem CID 98681310) has the molecular formula C19H26N2O6S and a molecular weight of 410.49 g/mol. Its IUPAC name is methyl (2S,3aR,7aS)-1-(3-acetamido-4-methoxyphenyl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3aR,7aS)-1-(3-acetamido-4-methoxyphenyl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
PubChem CID98681310
Molecular FormulaC19H26N2O6S
Molecular Weight410.49 g/mol
Exact Mass410.15
IUPAC Namemethyl (2S,3aR,7aS)-1-(3-acetamido-4-methoxyphenyl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H]2CCCC[C@@H]2N1S(=O)(=O)c1ccc(OC)c(NC(C)=O)c1
InChIInChI=1S/C19H26N2O6S/c1-12(22)20-15-11-14(8-9-18(15)26-2)28(24,25)21-16-7-5-4-6-13(16)10-17(21)19(23)27-3/h8-9,11,13,16-17H,4-7,10H2,1-3H3,(H,20,22)/t13-,16+,17+/m1/s1
InChIKeyDZOOMBZZZOKXKM-COXVUDFISA-N
XLogP2.15
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.49
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl (2S,3aR,7aS)-1-(3-acetamido-4-methoxyphenyl)sulfonyl-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,3aS,7aR)-1-(benzenesulfonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 124794051
methyl (2S,3aR,7aR)-1-(3,5-difluorophenyl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 124792975
methyl 4-(3-acetamido-4-methoxyphenyl)sulfonylpiperazine-1-carboxylate
CID 110818596
N-[2-methoxy-5-[4-(pyrrolidine-1-carbonyl)piperazin-1-yl]sulfonylphenyl]acetamide
CID 16615053
N-[5-[(3R)-3-hydroxypyrrolidin-1-yl]sulfonyl-2-methoxyphenyl]acetamide
CID 66291596
N-[5-[(3R)-3-aminopyrrolidin-1-yl]sulfonyl-2-methoxyphenyl]acetamide
CID 115301671
methyl 1-(2-fluoro-5-methylphenyl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 55691626
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
ethyl 4-(3-acetamido-4-methoxyphenyl)sulfonylpiperazine-1-carboxylate
CID 8777810
N-[2-methoxy-5-[3-(morpholine-4-carbonyl)piperidin-1-yl]sulfonylphenyl]acetamide
CID 24604869
N-[2-methoxy-5-[4-[(3-methylphenyl)methyl]piperazin-1-yl]sulfonylphenyl]acetamide
CID 8799957
[2-(2-methoxy-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] cyclopentanecarboxylate
CID 7717539

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3aR,7aS)-1-(3-acetamido-4-methoxyphenyl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate?
The IUPAC name of methyl (2S,3aR,7aS)-1-(3-acetamido-4-methoxyphenyl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate (CID 98681310) is methyl (2S,3aR,7aS)-1-(3-acetamido-4-methoxyphenyl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate.
What is the SMILES notation for methyl (2S,3aR,7aS)-1-(3-acetamido-4-methoxyphenyl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate?
The canonical SMILES for methyl (2S,3aR,7aS)-1-(3-acetamido-4-methoxyphenyl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate is COC(=O)[C@@H]1C[C@H]2CCCC[C@@H]2N1S(=O)(=O)c1ccc(OC)c(NC(C)=O)c1.
What is the InChIKey of methyl (2S,3aR,7aS)-1-(3-acetamido-4-methoxyphenyl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate?
The InChIKey is DZOOMBZZZOKXKM-COXVUDFISA-N. The full InChI is InChI=1S/C19H26N2O6S/c1-12(22)20-15-11-14(8-9-18(15)26-2)28(24,25)21-16-7-5-4-6-13(16)10-17(21)19(23)27-3/h8-9,11,13,16-17H,4-7,10H2,1-3H3,(H,20,22)/t13-,16+,17+/m1/s1.
What are the key properties of methyl (2S,3aR,7aS)-1-(3-acetamido-4-methoxyphenyl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate?
methyl (2S,3aR,7aS)-1-(3-acetamido-4-methoxyphenyl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate has a molecular weight of 410.49 g/mol, XLogP of 2.15, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3aR,7aS)-1-(3-acetamido-4-methoxyphenyl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate is sourced from PubChem (CID 98681310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).