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

C24H19N3O6 — CID 11328262

IUPACdimethyl 3,4-bis(5-hydroxy-1H-indol-3-yl)-1H-pyrrole-2,5-dicarboxylate
SMILESCOC(=O)c1[nH]c(C(=O)OC)c(-c2c[nH]c3ccc(O)cc23)c1-c1c[nH]c2ccc(O)cc12
InChIInChI=1S/C24H19N3O6/c1-32-23(30)21-19(15-9-25-17-5-3-11(28)7-13(15)17)20(22(27-21)24(31)33-2)16-10-26-18-6-4-12(29)8-14(16)18/h3-10,25-29H,1-2H3
InChIKeyGTHIVVRMSDWBAX-UHFFFAOYSA-N
MW445.43 g/mol
LogP4.30
Rot. Bonds4

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

dimethyl 3,4-bis(5-hydroxy-1H-indol-3-yl)-1H-pyrrole-2,5-dicarboxylate (PubChem CID 11328262) has the molecular formula C24H19N3O6 and a molecular weight of 445.43 g/mol. Its IUPAC name is dimethyl 3,4-bis(5-hydroxy-1H-indol-3-yl)-1H-pyrrole-2,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3,4-bis(5-hydroxy-1H-indol-3-yl)-1H-pyrrole-2,5-dicarboxylate
PubChem CID11328262
Molecular FormulaC24H19N3O6
Molecular Weight445.43 g/mol
Exact Mass445.13
IUPAC Namedimethyl 3,4-bis(5-hydroxy-1H-indol-3-yl)-1H-pyrrole-2,5-dicarboxylate
SMILESCOC(=O)c1[nH]c(C(=O)OC)c(-c2c[nH]c3ccc(O)cc23)c1-c1c[nH]c2ccc(O)cc12
InChIInChI=1S/C24H19N3O6/c1-32-23(30)21-19(15-9-25-17-5-3-11(28)7-13(15)17)20(22(27-21)24(31)33-2)16-10-26-18-6-4-12(29)8-14(16)18/h3-10,25-29H,1-2H3
InChIKeyGTHIVVRMSDWBAX-UHFFFAOYSA-N
XLogP4.30
TPSA140.43 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.43
LogP ≤ 54.30
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of dimethyl 3,4-bis(5-hydroxy-1H-indol-3-yl)-1H-pyrrole-2,5-dicarboxylate?
The IUPAC name of dimethyl 3,4-bis(5-hydroxy-1H-indol-3-yl)-1H-pyrrole-2,5-dicarboxylate (CID 11328262) is dimethyl 3,4-bis(5-hydroxy-1H-indol-3-yl)-1H-pyrrole-2,5-dicarboxylate.
What is the SMILES notation for dimethyl 3,4-bis(5-hydroxy-1H-indol-3-yl)-1H-pyrrole-2,5-dicarboxylate?
The canonical SMILES for dimethyl 3,4-bis(5-hydroxy-1H-indol-3-yl)-1H-pyrrole-2,5-dicarboxylate is COC(=O)c1[nH]c(C(=O)OC)c(-c2c[nH]c3ccc(O)cc23)c1-c1c[nH]c2ccc(O)cc12.
What is the InChIKey of dimethyl 3,4-bis(5-hydroxy-1H-indol-3-yl)-1H-pyrrole-2,5-dicarboxylate?
The InChIKey is GTHIVVRMSDWBAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N3O6/c1-32-23(30)21-19(15-9-25-17-5-3-11(28)7-13(15)17)20(22(27-21)24(31)33-2)16-10-26-18-6-4-12(29)8-14(16)18/h3-10,25-29H,1-2H3.
What are the key properties of dimethyl 3,4-bis(5-hydroxy-1H-indol-3-yl)-1H-pyrrole-2,5-dicarboxylate?
dimethyl 3,4-bis(5-hydroxy-1H-indol-3-yl)-1H-pyrrole-2,5-dicarboxylate has a molecular weight of 445.43 g/mol, XLogP of 4.30, 4 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3,4-bis(5-hydroxy-1H-indol-3-yl)-1H-pyrrole-2,5-dicarboxylate is sourced from PubChem (CID 11328262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).