methyl 4-[1-[[5-methoxy-7-methyl-1-(4-methylphenyl)sulfonylindol-4-yl]methyl]-1-aza-4-azanidacyclodec-2-yl]benzoate

C34H40N3O5S- — CID 171840526

IUPACmethyl 4-[1-[[5-methoxy-7-methyl-1-(4-methylphenyl)sulfonylindol-4-yl]methyl]-1-aza-4-azanidacyclodec-2-yl]benzoate
SMILESCOC(=O)c1ccc(C2C[N-]CCCCCCN2Cc2c(OC)cc(C)c3c2ccn3S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C34H40N3O5S/c1-24-9-15-28(16-10-24)43(39,40)37-20-17-29-30(32(41-3)21-25(2)33(29)37)23-36-19-8-6-5-7-18-35-22-31(36)26-11-13-27(14-12-26)34(38)42-4/h9-17,20-21,31H,5-8,18-19,22-23H2,1-4H3/q-1
InChIKeyAZCJYDSFPQZJHE-UHFFFAOYSA-N
MW602.78 g/mol
LogP6.78
Rot. Bonds7

About methyl 4-[1-[[5-methoxy-7-methyl-1-(4-methylphenyl)sulfonylindol-4-yl]methyl]-1-aza-4-azanidacyclodec-2-yl]benzoate

methyl 4-[1-[[5-methoxy-7-methyl-1-(4-methylphenyl)sulfonylindol-4-yl]methyl]-1-aza-4-azanidacyclodec-2-yl]benzoate (PubChem CID 171840526) has the molecular formula C34H40N3O5S- and a molecular weight of 602.78 g/mol. Its IUPAC name is methyl 4-[1-[[5-methoxy-7-methyl-1-(4-methylphenyl)sulfonylindol-4-yl]methyl]-1-aza-4-azanidacyclodec-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[1-[[5-methoxy-7-methyl-1-(4-methylphenyl)sulfonylindol-4-yl]methyl]-1-aza-4-azanidacyclodec-2-yl]benzoate
PubChem CID171840526
Molecular FormulaC34H40N3O5S-
Molecular Weight602.78 g/mol
Exact Mass602.27
IUPAC Namemethyl 4-[1-[[5-methoxy-7-methyl-1-(4-methylphenyl)sulfonylindol-4-yl]methyl]-1-aza-4-azanidacyclodec-2-yl]benzoate
SMILESCOC(=O)c1ccc(C2C[N-]CCCCCCN2Cc2c(OC)cc(C)c3c2ccn3S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C34H40N3O5S/c1-24-9-15-28(16-10-24)43(39,40)37-20-17-29-30(32(41-3)21-25(2)33(29)37)23-36-19-8-6-5-7-18-35-22-31(36)26-11-13-27(14-12-26)34(38)42-4/h9-17,20-21,31H,5-8,18-19,22-23H2,1-4H3/q-1
InChIKeyAZCJYDSFPQZJHE-UHFFFAOYSA-N
XLogP6.78
TPSA91.94 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.78
LogP ≤ 56.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

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
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
4-[[4-amino-2-(4-methoxycarbonylphenyl)piperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylic acid
CID 175517120
4-[[4-ethoxy-2-(4-methoxycarbonylphenyl)piperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylic acid
CID 121362609
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
tert-butyl 5-methoxy-7-methyl-4-[[2-[4-(methylsulfonimidoyl)phenyl]piperidin-1-yl]methyl]indole-1-carboxylate
CID 169049804
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
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 4-[[(2S)-2-(2-amino-4-methoxycarbonylphenyl)piperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate
CID 176939827
tert-butyl 4-[[2-(2-fluoro-4-methoxycarbonylphenyl)piperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate
CID 121362623
tert-butyl 5-methoxy-4-[[(2S)-2-(4-methoxycarbonylphenyl)-4-(oxan-4-yl)piperidin-1-yl]methyl]-7-methylindole-1-carboxylate
CID 167472425
4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]azepan-2-yl]benzoic acid
CID 90466744

Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-[[5-methoxy-7-methyl-1-(4-methylphenyl)sulfonylindol-4-yl]methyl]-1-aza-4-azanidacyclodec-2-yl]benzoate?
The IUPAC name of methyl 4-[1-[[5-methoxy-7-methyl-1-(4-methylphenyl)sulfonylindol-4-yl]methyl]-1-aza-4-azanidacyclodec-2-yl]benzoate (CID 171840526) is methyl 4-[1-[[5-methoxy-7-methyl-1-(4-methylphenyl)sulfonylindol-4-yl]methyl]-1-aza-4-azanidacyclodec-2-yl]benzoate.
What is the SMILES notation for methyl 4-[1-[[5-methoxy-7-methyl-1-(4-methylphenyl)sulfonylindol-4-yl]methyl]-1-aza-4-azanidacyclodec-2-yl]benzoate?
The canonical SMILES for methyl 4-[1-[[5-methoxy-7-methyl-1-(4-methylphenyl)sulfonylindol-4-yl]methyl]-1-aza-4-azanidacyclodec-2-yl]benzoate is COC(=O)c1ccc(C2C[N-]CCCCCCN2Cc2c(OC)cc(C)c3c2ccn3S(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of methyl 4-[1-[[5-methoxy-7-methyl-1-(4-methylphenyl)sulfonylindol-4-yl]methyl]-1-aza-4-azanidacyclodec-2-yl]benzoate?
The InChIKey is AZCJYDSFPQZJHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40N3O5S/c1-24-9-15-28(16-10-24)43(39,40)37-20-17-29-30(32(41-3)21-25(2)33(29)37)23-36-19-8-6-5-7-18-35-22-31(36)26-11-13-27(14-12-26)34(38)42-4/h9-17,20-21,31H,5-8,18-19,22-23H2,1-4H3/q-1.
What are the key properties of methyl 4-[1-[[5-methoxy-7-methyl-1-(4-methylphenyl)sulfonylindol-4-yl]methyl]-1-aza-4-azanidacyclodec-2-yl]benzoate?
methyl 4-[1-[[5-methoxy-7-methyl-1-(4-methylphenyl)sulfonylindol-4-yl]methyl]-1-aza-4-azanidacyclodec-2-yl]benzoate has a molecular weight of 602.78 g/mol, XLogP of 6.78, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1-[[5-methoxy-7-methyl-1-(4-methylphenyl)sulfonylindol-4-yl]methyl]-1-aza-4-azanidacyclodec-2-yl]benzoate is sourced from PubChem (CID 171840526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).