methyl 4-[(6R,8aS)-2-[[5-methoxy-7-methyl-1-(4-methylphenyl)sulfonylindol-4-yl]methyl]-6-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-3-yl]benzoate

C34H39N3O5S — CID 175628109

IUPACmethyl 4-[(6R,8aS)-2-[[5-methoxy-7-methyl-1-(4-methylphenyl)sulfonylindol-4-yl]methyl]-6-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-3-yl]benzoate
SMILESCOC(=O)c1ccc(C2CN3[C@@H](CC[C@H]3C)CN2Cc2c(OC)cc(C)c3c2ccn3S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C34H39N3O5S/c1-22-6-14-28(15-7-22)43(39,40)37-17-16-29-30(32(41-4)18-23(2)33(29)37)20-35-19-27-13-8-24(3)36(27)21-31(35)25-9-11-26(12-10-25)34(38)42-5/h6-7,9-12,14-18,24,27,31H,8,13,19-21H2,1-5H3/t24-,27+,31?/m1/s1
InChIKeyFJOODVAKEMKBMQ-VPEYYILGSA-N
MW601.77 g/mol
LogP5.70
Rot. Bonds7

About methyl 4-[(6R,8aS)-2-[[5-methoxy-7-methyl-1-(4-methylphenyl)sulfonylindol-4-yl]methyl]-6-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-3-yl]benzoate

methyl 4-[(6R,8aS)-2-[[5-methoxy-7-methyl-1-(4-methylphenyl)sulfonylindol-4-yl]methyl]-6-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-3-yl]benzoate (PubChem CID 175628109) has the molecular formula C34H39N3O5S and a molecular weight of 601.77 g/mol. Its IUPAC name is methyl 4-[(6R,8aS)-2-[[5-methoxy-7-methyl-1-(4-methylphenyl)sulfonylindol-4-yl]methyl]-6-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-3-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(6R,8aS)-2-[[5-methoxy-7-methyl-1-(4-methylphenyl)sulfonylindol-4-yl]methyl]-6-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-3-yl]benzoate
PubChem CID175628109
Molecular FormulaC34H39N3O5S
Molecular Weight601.77 g/mol
Exact Mass601.26
IUPAC Namemethyl 4-[(6R,8aS)-2-[[5-methoxy-7-methyl-1-(4-methylphenyl)sulfonylindol-4-yl]methyl]-6-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-3-yl]benzoate
SMILESCOC(=O)c1ccc(C2CN3[C@@H](CC[C@H]3C)CN2Cc2c(OC)cc(C)c3c2ccn3S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C34H39N3O5S/c1-22-6-14-28(15-7-22)43(39,40)37-17-16-29-30(32(41-4)18-23(2)33(29)37)20-35-19-27-13-8-24(3)36(27)21-31(35)25-9-11-26(12-10-25)34(38)42-5/h6-7,9-12,14-18,24,27,31H,8,13,19-21H2,1-5H3/t24-,27+,31?/m1/s1
InChIKeyFJOODVAKEMKBMQ-VPEYYILGSA-N
XLogP5.70
TPSA81.08 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.77
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 4-[(6R,8aS)-2-[[5-methoxy-7-methyl-1-(4-methylphenyl)sulfonylindol-4-yl]methyl]-6-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-3-yl]benzoate with MolForge

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Related Compounds

methyl 4-[1-[[5-methoxy-7-methyl-1-(4-methylphenyl)sulfonylindol-4-yl]methyl]-1-aza-4-azanidacyclodec-2-yl]benzoate
CID 171840526
methyl 4-[(6S)-4-[[5-methoxy-7-methyl-1-(4-methylphenyl)sulfonylindol-4-yl]methyl]-2,5-dioxo-1,4-diazabicyclo[4.2.0]octan-3-yl]benzoate
CID 171840281
methyl 4-[(2S,4S,6S)-8-[(5-methoxy-1,7-dimethylindol-4-yl)methyl]-1,8-diazatricyclo[4.4.0.02,4]decan-9-yl]benzoate
CID 175628010
tert-butyl 5-methoxy-4-[[(2S)-2-(4-methoxycarbonylphenyl)-4-[(2,4,6-trimethylphenyl)sulfonylhydrazinylidene]piperidin-1-yl]methyl]-7-methylindole-1-carboxylate
CID 166158219
dihydroxy-[3-(4-methoxycarbonylphenyl)-4-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperazin-1-yl]-methylazanium
CID 166460849
butyl 4-[[4-benzyl-2-(4-methoxycarbonylphenyl)piperazin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate
CID 175829193
4-[[(2S)-4-(5-chlorothiophen-2-yl)-2-(4-methoxycarbonylphenyl)piperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylic acid
CID 170632783
tert-butyl 5-methoxy-4-[[(2S)-2-(4-methoxycarbonylphenyl)-4-(oxan-4-yl)piperidin-1-yl]methyl]-7-methylindole-1-carboxylate
CID 167472425
methyl 4-methoxy-3-[[1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]methyl]benzoate
CID 166623860
methyl 7-bromo-1-(4-methylphenyl)sulfonylindole-5-carboxylate
CID 139561572
tert-butyl 5-methoxy-7-methyl-4-[[2-[4-(methylsulfonimidoyl)phenyl]piperidin-1-yl]methyl]indole-1-carboxylate
CID 169049804
tert-butyl 4-[[2-(2-fluoro-4-methoxycarbonylphenyl)piperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate
CID 121362623

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(6R,8aS)-2-[[5-methoxy-7-methyl-1-(4-methylphenyl)sulfonylindol-4-yl]methyl]-6-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-3-yl]benzoate?
The IUPAC name of methyl 4-[(6R,8aS)-2-[[5-methoxy-7-methyl-1-(4-methylphenyl)sulfonylindol-4-yl]methyl]-6-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-3-yl]benzoate (CID 175628109) is methyl 4-[(6R,8aS)-2-[[5-methoxy-7-methyl-1-(4-methylphenyl)sulfonylindol-4-yl]methyl]-6-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-3-yl]benzoate.
What is the SMILES notation for methyl 4-[(6R,8aS)-2-[[5-methoxy-7-methyl-1-(4-methylphenyl)sulfonylindol-4-yl]methyl]-6-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-3-yl]benzoate?
The canonical SMILES for methyl 4-[(6R,8aS)-2-[[5-methoxy-7-methyl-1-(4-methylphenyl)sulfonylindol-4-yl]methyl]-6-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-3-yl]benzoate is COC(=O)c1ccc(C2CN3[C@@H](CC[C@H]3C)CN2Cc2c(OC)cc(C)c3c2ccn3S(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of methyl 4-[(6R,8aS)-2-[[5-methoxy-7-methyl-1-(4-methylphenyl)sulfonylindol-4-yl]methyl]-6-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-3-yl]benzoate?
The InChIKey is FJOODVAKEMKBMQ-VPEYYILGSA-N. The full InChI is InChI=1S/C34H39N3O5S/c1-22-6-14-28(15-7-22)43(39,40)37-17-16-29-30(32(41-4)18-23(2)33(29)37)20-35-19-27-13-8-24(3)36(27)21-31(35)25-9-11-26(12-10-25)34(38)42-5/h6-7,9-12,14-18,24,27,31H,8,13,19-21H2,1-5H3/t24-,27+,31?/m1/s1.
What are the key properties of methyl 4-[(6R,8aS)-2-[[5-methoxy-7-methyl-1-(4-methylphenyl)sulfonylindol-4-yl]methyl]-6-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-3-yl]benzoate?
methyl 4-[(6R,8aS)-2-[[5-methoxy-7-methyl-1-(4-methylphenyl)sulfonylindol-4-yl]methyl]-6-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-3-yl]benzoate has a molecular weight of 601.77 g/mol, XLogP of 5.70, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(6R,8aS)-2-[[5-methoxy-7-methyl-1-(4-methylphenyl)sulfonylindol-4-yl]methyl]-6-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-3-yl]benzoate is sourced from PubChem (CID 175628109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).