methyl 3-[(1S,3S)-3-(2-methoxy-2-oxoethyl)-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindol-1-yl]-1H-indole-5-carboxylate

C28H26N2O6S — CID 102595974

IUPACmethyl 3-[(1S,3S)-3-(2-methoxy-2-oxoethyl)-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindol-1-yl]-1H-indole-5-carboxylate
SMILESCOC(=O)C[C@H]1c2ccccc2[C@@H](c2c[nH]c3ccc(C(=O)OC)cc23)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C28H26N2O6S/c1-17-8-11-19(12-9-17)37(33,34)30-25(15-26(31)35-2)20-6-4-5-7-21(20)27(30)23-16-29-24-13-10-18(14-22(23)24)28(32)36-3/h4-14,16,25,27,29H,15H2,1-3H3/t25-,27-/m0/s1
InChIKeySQJNTFMGESXDAQ-BDYUSTAISA-N
MW518.59 g/mol
LogP4.66
Rot. Bonds6

About methyl 3-[(1S,3S)-3-(2-methoxy-2-oxoethyl)-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindol-1-yl]-1H-indole-5-carboxylate

methyl 3-[(1S,3S)-3-(2-methoxy-2-oxoethyl)-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindol-1-yl]-1H-indole-5-carboxylate (PubChem CID 102595974) has the molecular formula C28H26N2O6S and a molecular weight of 518.59 g/mol. Its IUPAC name is methyl 3-[(1S,3S)-3-(2-methoxy-2-oxoethyl)-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindol-1-yl]-1H-indole-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(1S,3S)-3-(2-methoxy-2-oxoethyl)-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindol-1-yl]-1H-indole-5-carboxylate
PubChem CID102595974
Molecular FormulaC28H26N2O6S
Molecular Weight518.59 g/mol
Exact Mass518.15
IUPAC Namemethyl 3-[(1S,3S)-3-(2-methoxy-2-oxoethyl)-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindol-1-yl]-1H-indole-5-carboxylate
SMILESCOC(=O)C[C@H]1c2ccccc2[C@@H](c2c[nH]c3ccc(C(=O)OC)cc23)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C28H26N2O6S/c1-17-8-11-19(12-9-17)37(33,34)30-25(15-26(31)35-2)20-6-4-5-7-21(20)27(30)23-16-29-24-13-10-18(14-22(23)24)28(32)36-3/h4-14,16,25,27,29H,15H2,1-3H3/t25-,27-/m0/s1
InChIKeySQJNTFMGESXDAQ-BDYUSTAISA-N
XLogP4.66
TPSA105.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.59
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 3-[(1S,3S)-3-(2-methoxy-2-oxoethyl)-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindol-1-yl]-1H-indole-5-carboxylate with MolForge

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Related Compounds

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3-[4-(4-Phenyl-piperazin-1-yl)-butyl]-1H-indole-5-carboxylic acid methyl ester
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ethyl 1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-[3-(dimethylsulfamoyl)phenyl]-2-methylindole-5-carboxylate;hydrochloride
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ethyl 4-[[2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]sulfamoyl]benzoate
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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(1S,3S)-3-(2-methoxy-2-oxoethyl)-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindol-1-yl]-1H-indole-5-carboxylate?
The IUPAC name of methyl 3-[(1S,3S)-3-(2-methoxy-2-oxoethyl)-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindol-1-yl]-1H-indole-5-carboxylate (CID 102595974) is methyl 3-[(1S,3S)-3-(2-methoxy-2-oxoethyl)-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindol-1-yl]-1H-indole-5-carboxylate.
What is the SMILES notation for methyl 3-[(1S,3S)-3-(2-methoxy-2-oxoethyl)-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindol-1-yl]-1H-indole-5-carboxylate?
The canonical SMILES for methyl 3-[(1S,3S)-3-(2-methoxy-2-oxoethyl)-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindol-1-yl]-1H-indole-5-carboxylate is COC(=O)C[C@H]1c2ccccc2[C@@H](c2c[nH]c3ccc(C(=O)OC)cc23)N1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl 3-[(1S,3S)-3-(2-methoxy-2-oxoethyl)-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindol-1-yl]-1H-indole-5-carboxylate?
The InChIKey is SQJNTFMGESXDAQ-BDYUSTAISA-N. The full InChI is InChI=1S/C28H26N2O6S/c1-17-8-11-19(12-9-17)37(33,34)30-25(15-26(31)35-2)20-6-4-5-7-21(20)27(30)23-16-29-24-13-10-18(14-22(23)24)28(32)36-3/h4-14,16,25,27,29H,15H2,1-3H3/t25-,27-/m0/s1.
What are the key properties of methyl 3-[(1S,3S)-3-(2-methoxy-2-oxoethyl)-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindol-1-yl]-1H-indole-5-carboxylate?
methyl 3-[(1S,3S)-3-(2-methoxy-2-oxoethyl)-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindol-1-yl]-1H-indole-5-carboxylate has a molecular weight of 518.59 g/mol, XLogP of 4.66, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(1S,3S)-3-(2-methoxy-2-oxoethyl)-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindol-1-yl]-1H-indole-5-carboxylate is sourced from PubChem (CID 102595974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).