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

C32H31N3O7S — CID 171840281

IUPACmethyl 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
SMILESCOC(=O)c1ccc(C2C(=O)N3CC[C@H]3C(=O)N2Cc2c(OC)cc(C)c3c2ccn3S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C32H31N3O7S/c1-19-5-11-23(12-6-19)43(39,40)35-16-13-24-25(27(41-3)17-20(2)28(24)35)18-34-29(31(37)33-15-14-26(33)30(34)36)21-7-9-22(10-8-21)32(38)42-4/h5-13,16-17,26,29H,14-15,18H2,1-4H3/t26-,29?/m0/s1
InChIKeyPEFDCRQVDLMTBS-QUWDGAPNSA-N
MW601.68 g/mol
LogP3.97
Rot. Bonds7

About 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

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 (PubChem CID 171840281) has the molecular formula C32H31N3O7S and a molecular weight of 601.68 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID171840281
Molecular FormulaC32H31N3O7S
Molecular Weight601.68 g/mol
Exact Mass601.19
IUPAC Namemethyl 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
SMILESCOC(=O)c1ccc(C2C(=O)N3CC[C@H]3C(=O)N2Cc2c(OC)cc(C)c3c2ccn3S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C32H31N3O7S/c1-19-5-11-23(12-6-19)43(39,40)35-16-13-24-25(27(41-3)17-20(2)28(24)35)18-34-29(31(37)33-15-14-26(33)30(34)36)21-7-9-22(10-8-21)32(38)42-4/h5-13,16-17,26,29H,14-15,18H2,1-4H3/t26-,29?/m0/s1
InChIKeyPEFDCRQVDLMTBS-QUWDGAPNSA-N
XLogP3.97
TPSA115.22 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.68
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 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 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 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-[1-[[5-methoxy-7-methyl-1-(4-methylphenyl)sulfonylindol-4-yl]methyl]-1-aza-4-azanidacyclodec-2-yl]benzoate
CID 171840526
4-[[4-amino-2-(4-methoxycarbonylphenyl)piperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylic acid
CID 175517120
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
4-[[4-ethoxy-2-(4-methoxycarbonylphenyl)piperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylic acid
CID 121362609
methyl 4-methoxy-3-[[1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]methyl]benzoate
CID 166623860
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
methyl 7-bromo-1-(4-methylphenyl)sulfonylindole-5-carboxylate
CID 139561572
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-[4-hydroxy-1-[(2-methoxyphenyl)methyl]-3-(4-methylphenyl)sulfonyl-5-oxo-2H-pyrrol-2-yl]benzoate
CID 53017803
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-[(4-methoxypiperidin-1-yl)methyl]-7-methylindole-1-carboxylate;methyl benzoate
CID 144777732

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)c1ccc(C2C(=O)N3CC[C@H]3C(=O)N2Cc2c(OC)cc(C)c3c2ccn3S(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of 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?
The InChIKey is PEFDCRQVDLMTBS-QUWDGAPNSA-N. The full InChI is InChI=1S/C32H31N3O7S/c1-19-5-11-23(12-6-19)43(39,40)35-16-13-24-25(27(41-3)17-20(2)28(24)35)18-34-29(31(37)33-15-14-26(33)30(34)36)21-7-9-22(10-8-21)32(38)42-4/h5-13,16-17,26,29H,14-15,18H2,1-4H3/t26-,29?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 601.68 g/mol, XLogP of 3.97, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171840281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).