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

C23H18N4O4 — CID 58784922

IUPACdimethyl 3-(1H-indol-3-yl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1H-pyrrole-2,5-dicarboxylate
SMILESCOC(=O)c1[nH]c(C(=O)OC)c(-c2c[nH]c3ncccc23)c1-c1c[nH]c2ccccc12
InChIInChI=1S/C23H18N4O4/c1-30-22(28)19-17(14-10-25-16-8-4-3-6-12(14)16)18(20(27-19)23(29)31-2)15-11-26-21-13(15)7-5-9-24-21/h3-11,25,27H,1-2H3,(H,24,26)
InChIKeyJSCDARPDPDFPPK-UHFFFAOYSA-N
MW414.42 g/mol
LogP4.28
Rot. Bonds4

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

dimethyl 3-(1H-indol-3-yl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1H-pyrrole-2,5-dicarboxylate (PubChem CID 58784922) has the molecular formula C23H18N4O4 and a molecular weight of 414.42 g/mol. Its IUPAC name is dimethyl 3-(1H-indol-3-yl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1H-pyrrole-2,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-(1H-indol-3-yl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1H-pyrrole-2,5-dicarboxylate
PubChem CID58784922
Molecular FormulaC23H18N4O4
Molecular Weight414.42 g/mol
Exact Mass414.13
IUPAC Namedimethyl 3-(1H-indol-3-yl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1H-pyrrole-2,5-dicarboxylate
SMILESCOC(=O)c1[nH]c(C(=O)OC)c(-c2c[nH]c3ncccc23)c1-c1c[nH]c2ccccc12
InChIInChI=1S/C23H18N4O4/c1-30-22(28)19-17(14-10-25-16-8-4-3-6-12(14)16)18(20(27-19)23(29)31-2)15-11-26-21-13(15)7-5-9-24-21/h3-11,25,27H,1-2H3,(H,24,26)
InChIKeyJSCDARPDPDFPPK-UHFFFAOYSA-N
XLogP4.28
TPSA112.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.42
LogP ≤ 54.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of dimethyl 3-(1H-indol-3-yl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1H-pyrrole-2,5-dicarboxylate?
The IUPAC name of dimethyl 3-(1H-indol-3-yl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1H-pyrrole-2,5-dicarboxylate (CID 58784922) is dimethyl 3-(1H-indol-3-yl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1H-pyrrole-2,5-dicarboxylate.
What is the SMILES notation for dimethyl 3-(1H-indol-3-yl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1H-pyrrole-2,5-dicarboxylate?
The canonical SMILES for dimethyl 3-(1H-indol-3-yl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1H-pyrrole-2,5-dicarboxylate is COC(=O)c1[nH]c(C(=O)OC)c(-c2c[nH]c3ncccc23)c1-c1c[nH]c2ccccc12.
What is the InChIKey of dimethyl 3-(1H-indol-3-yl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1H-pyrrole-2,5-dicarboxylate?
The InChIKey is JSCDARPDPDFPPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N4O4/c1-30-22(28)19-17(14-10-25-16-8-4-3-6-12(14)16)18(20(27-19)23(29)31-2)15-11-26-21-13(15)7-5-9-24-21/h3-11,25,27H,1-2H3,(H,24,26).
What are the key properties of dimethyl 3-(1H-indol-3-yl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1H-pyrrole-2,5-dicarboxylate?
dimethyl 3-(1H-indol-3-yl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1H-pyrrole-2,5-dicarboxylate has a molecular weight of 414.42 g/mol, XLogP of 4.28, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-(1H-indol-3-yl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1H-pyrrole-2,5-dicarboxylate is sourced from PubChem (CID 58784922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).