dimethyl 3,4-bis[1-(benzenesulfonyl)indol-3-yl]-1H-pyrrole-2,5-dicarboxylate

C36H27N3O8S2 — CID 45103267

IUPACdimethyl 3,4-bis[1-(benzenesulfonyl)indol-3-yl]-1H-pyrrole-2,5-dicarboxylate
SMILESCOC(=O)c1[nH]c(C(=O)OC)c(-c2cn(S(=O)(=O)c3ccccc3)c3ccccc23)c1-c1cn(S(=O)(=O)c2ccccc2)c2ccccc12
InChIInChI=1S/C36H27N3O8S2/c1-46-35(40)33-31(27-21-38(29-19-11-9-17-25(27)29)48(42,43)23-13-5-3-6-14-23)32(34(37-33)36(41)47-2)28-22-39(30-20-12-10-18-26(28)30)49(44,45)24-15-7-4-8-16-24/h3-22,37H,1-2H3
InChIKeyYTHKWVFTDJULNL-UHFFFAOYSA-N
MW693.76 g/mol
LogP6.31
Rot. Bonds8

About dimethyl 3,4-bis[1-(benzenesulfonyl)indol-3-yl]-1H-pyrrole-2,5-dicarboxylate

dimethyl 3,4-bis[1-(benzenesulfonyl)indol-3-yl]-1H-pyrrole-2,5-dicarboxylate (PubChem CID 45103267) has the molecular formula C36H27N3O8S2 and a molecular weight of 693.76 g/mol. Its IUPAC name is dimethyl 3,4-bis[1-(benzenesulfonyl)indol-3-yl]-1H-pyrrole-2,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3,4-bis[1-(benzenesulfonyl)indol-3-yl]-1H-pyrrole-2,5-dicarboxylate
PubChem CID45103267
Molecular FormulaC36H27N3O8S2
Molecular Weight693.76 g/mol
Exact Mass693.12
IUPAC Namedimethyl 3,4-bis[1-(benzenesulfonyl)indol-3-yl]-1H-pyrrole-2,5-dicarboxylate
SMILESCOC(=O)c1[nH]c(C(=O)OC)c(-c2cn(S(=O)(=O)c3ccccc3)c3ccccc23)c1-c1cn(S(=O)(=O)c2ccccc2)c2ccccc12
InChIInChI=1S/C36H27N3O8S2/c1-46-35(40)33-31(27-21-38(29-19-11-9-17-25(27)29)48(42,43)23-13-5-3-6-14-23)32(34(37-33)36(41)47-2)28-22-39(30-20-12-10-18-26(28)30)49(44,45)24-15-7-4-8-16-24/h3-22,37H,1-2H3
InChIKeyYTHKWVFTDJULNL-UHFFFAOYSA-N
XLogP6.31
TPSA146.53 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.76
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

dimethyl 3-[1-(benzenesulfonyl)indol-3-yl]-4-(1H-indol-3-yl)-1H-pyrrole-2,5-dicarboxylate
CID 102167878
methyl (E)-3-[1-(benzenesulfonyl)indol-3-yl]prop-2-enoate
CID 13163106
ethyl 4-[1-(benzenesulfonyl)indol-3-yl]-1H-pyrrole-3-carboxylate
CID 25222910
N-[4-[1-(benzenesulfonyl)-5-methoxyindol-3-yl]-5-methyl-1H-imidazol-2-yl]acetamide
CID 155528355
methyl 1-(methylidene-oxo-phenyl-λ6-sulfanyl)indole-3-carboxylate
CID 88908773
1-(benzenesulfonyl)indole-3-carboxylate
CID 6932015
tert-butyl N-[1-(benzenesulfonyl)indol-3-yl]sulfonylcarbamate
CID 163284603
1-(benzenesulfonyl)-3-pyridin-4-ylindole
CID 162652278
4-[1-(benzenesulfonyl)indol-3-yl]-5-ethyl-1H-imidazol-2-amine;hydrochloride
CID 155534152
1-(benzenesulfonyl)indol-3-amine
CID 142808384
tert-butyl (E)-3-[1-(benzenesulfonyl)indol-3-yl]prop-2-enoate
CID 11406457
N-[4-[1-(benzenesulfonyl)-5-fluoroindol-3-yl]-5-methyl-1H-imidazol-2-yl]acetamide
CID 155561865

Frequently Asked Questions

What is the IUPAC name of dimethyl 3,4-bis[1-(benzenesulfonyl)indol-3-yl]-1H-pyrrole-2,5-dicarboxylate?
The IUPAC name of dimethyl 3,4-bis[1-(benzenesulfonyl)indol-3-yl]-1H-pyrrole-2,5-dicarboxylate (CID 45103267) is dimethyl 3,4-bis[1-(benzenesulfonyl)indol-3-yl]-1H-pyrrole-2,5-dicarboxylate.
What is the SMILES notation for dimethyl 3,4-bis[1-(benzenesulfonyl)indol-3-yl]-1H-pyrrole-2,5-dicarboxylate?
The canonical SMILES for dimethyl 3,4-bis[1-(benzenesulfonyl)indol-3-yl]-1H-pyrrole-2,5-dicarboxylate is COC(=O)c1[nH]c(C(=O)OC)c(-c2cn(S(=O)(=O)c3ccccc3)c3ccccc23)c1-c1cn(S(=O)(=O)c2ccccc2)c2ccccc12.
What is the InChIKey of dimethyl 3,4-bis[1-(benzenesulfonyl)indol-3-yl]-1H-pyrrole-2,5-dicarboxylate?
The InChIKey is YTHKWVFTDJULNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H27N3O8S2/c1-46-35(40)33-31(27-21-38(29-19-11-9-17-25(27)29)48(42,43)23-13-5-3-6-14-23)32(34(37-33)36(41)47-2)28-22-39(30-20-12-10-18-26(28)30)49(44,45)24-15-7-4-8-16-24/h3-22,37H,1-2H3.
What are the key properties of dimethyl 3,4-bis[1-(benzenesulfonyl)indol-3-yl]-1H-pyrrole-2,5-dicarboxylate?
dimethyl 3,4-bis[1-(benzenesulfonyl)indol-3-yl]-1H-pyrrole-2,5-dicarboxylate has a molecular weight of 693.76 g/mol, XLogP of 6.31, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3,4-bis[1-(benzenesulfonyl)indol-3-yl]-1H-pyrrole-2,5-dicarboxylate is sourced from PubChem (CID 45103267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).