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

C30H23N3O6S — CID 102167878

IUPACdimethyl 3-[1-(benzenesulfonyl)indol-3-yl]-4-(1H-indol-3-yl)-1H-pyrrole-2,5-dicarboxylate
SMILESCOC(=O)c1[nH]c(C(=O)OC)c(-c2cn(S(=O)(=O)c3ccccc3)c3ccccc23)c1-c1c[nH]c2ccccc12
InChIInChI=1S/C30H23N3O6S/c1-38-29(34)27-25(21-16-31-23-14-8-6-12-19(21)23)26(28(32-27)30(35)39-2)22-17-33(24-15-9-7-13-20(22)24)40(36,37)18-10-4-3-5-11-18/h3-17,31-32H,1-2H3
InChIKeyCLTVKBNEBSECOD-UHFFFAOYSA-N
MW553.60 g/mol
LogP5.59
Rot. Bonds6

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

dimethyl 3-[1-(benzenesulfonyl)indol-3-yl]-4-(1H-indol-3-yl)-1H-pyrrole-2,5-dicarboxylate (PubChem CID 102167878) has the molecular formula C30H23N3O6S and a molecular weight of 553.60 g/mol. Its IUPAC name is dimethyl 3-[1-(benzenesulfonyl)indol-3-yl]-4-(1H-indol-3-yl)-1H-pyrrole-2,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-[1-(benzenesulfonyl)indol-3-yl]-4-(1H-indol-3-yl)-1H-pyrrole-2,5-dicarboxylate
PubChem CID102167878
Molecular FormulaC30H23N3O6S
Molecular Weight553.60 g/mol
Exact Mass553.13
IUPAC Namedimethyl 3-[1-(benzenesulfonyl)indol-3-yl]-4-(1H-indol-3-yl)-1H-pyrrole-2,5-dicarboxylate
SMILESCOC(=O)c1[nH]c(C(=O)OC)c(-c2cn(S(=O)(=O)c3ccccc3)c3ccccc23)c1-c1c[nH]c2ccccc12
InChIInChI=1S/C30H23N3O6S/c1-38-29(34)27-25(21-16-31-23-14-8-6-12-19(21)23)26(28(32-27)30(35)39-2)22-17-33(24-15-9-7-13-20(22)24)40(36,37)18-10-4-3-5-11-18/h3-17,31-32H,1-2H3
InChIKeyCLTVKBNEBSECOD-UHFFFAOYSA-N
XLogP5.59
TPSA123.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.60
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

dimethyl 3,4-bis[1-(benzenesulfonyl)indol-3-yl]-1H-pyrrole-2,5-dicarboxylate
CID 45103267
ethyl 4-[1-(benzenesulfonyl)indol-3-yl]-1H-pyrrole-3-carboxylate
CID 25222910
dimethyl 3-(1H-indol-3-yl)-4-methoxyfuran-2,5-dicarboxylate;dimethyl 3-methoxy-4-[1-[(4-methoxyphenyl)methyl]indol-3-yl]furan-2,5-dicarboxylate;methane
CID 158703733
methyl (E)-3-[1-(benzenesulfonyl)indol-3-yl]prop-2-enoate
CID 13163106
dilithium;3-(1H-indol-3-yl)-1H-indole-2-carboxylic acid;3-(1H-indol-3-yl)-1-(4-methylphenyl)sulfonylindole-2-carboxylic acid;1-(4-methylphenyl)sulfonyl-3-[1-(4-methylphenyl)sulfonylindol-3-yl]indole-2-carboxylic acid;tributyl-[1-(4-methylphenyl)sulfonylindol-3-yl]stannane;dihydroxide
CID 159210874
1-(benzenesulfonyl)-3-bromoindole;1-(benzenesulfonyl)-3-phenylindole;oxolane;phenylboronic acid;3-phenyl-1H-indole
CID 159632535
methyl 2-(1H-indol-3-yl)benzoate
CID 67678189
N-[4-[1-(benzenesulfonyl)-5-methoxyindol-3-yl]-5-methyl-1H-imidazol-2-yl]acetamide
CID 155528355
4-[1-(benzenesulfonyl)indol-3-yl]-5-ethyl-1H-imidazol-2-amine;hydrochloride
CID 155534152
methyl 1-(methylidene-oxo-phenyl-λ6-sulfanyl)indole-3-carboxylate
CID 88908773
7-(benzenesulfonyl)-3-(1H-indol-3-yl)-1H-pyrrolo[3,2-f]indole-4,8-dione
CID 100963604
1-(benzenesulfonyl)indole-3-carboxylate
CID 6932015

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-[1-(benzenesulfonyl)indol-3-yl]-4-(1H-indol-3-yl)-1H-pyrrole-2,5-dicarboxylate?
The IUPAC name of dimethyl 3-[1-(benzenesulfonyl)indol-3-yl]-4-(1H-indol-3-yl)-1H-pyrrole-2,5-dicarboxylate (CID 102167878) is dimethyl 3-[1-(benzenesulfonyl)indol-3-yl]-4-(1H-indol-3-yl)-1H-pyrrole-2,5-dicarboxylate.
What is the SMILES notation for dimethyl 3-[1-(benzenesulfonyl)indol-3-yl]-4-(1H-indol-3-yl)-1H-pyrrole-2,5-dicarboxylate?
The canonical SMILES for dimethyl 3-[1-(benzenesulfonyl)indol-3-yl]-4-(1H-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-c1c[nH]c2ccccc12.
What is the InChIKey of dimethyl 3-[1-(benzenesulfonyl)indol-3-yl]-4-(1H-indol-3-yl)-1H-pyrrole-2,5-dicarboxylate?
The InChIKey is CLTVKBNEBSECOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23N3O6S/c1-38-29(34)27-25(21-16-31-23-14-8-6-12-19(21)23)26(28(32-27)30(35)39-2)22-17-33(24-15-9-7-13-20(22)24)40(36,37)18-10-4-3-5-11-18/h3-17,31-32H,1-2H3.
What are the key properties of dimethyl 3-[1-(benzenesulfonyl)indol-3-yl]-4-(1H-indol-3-yl)-1H-pyrrole-2,5-dicarboxylate?
dimethyl 3-[1-(benzenesulfonyl)indol-3-yl]-4-(1H-indol-3-yl)-1H-pyrrole-2,5-dicarboxylate has a molecular weight of 553.60 g/mol, XLogP of 5.59, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-[1-(benzenesulfonyl)indol-3-yl]-4-(1H-indol-3-yl)-1H-pyrrole-2,5-dicarboxylate is sourced from PubChem (CID 102167878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).