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

C22H13N3O4-2 — CID 45479433

IUPAC3,4-bis(1H-indol-3-yl)-1H-pyrrole-2,5-dicarboxylate
SMILESO=C([O-])c1[nH]c(C(=O)[O-])c(-c2c[nH]c3ccccc23)c1-c1c[nH]c2ccccc12
InChIInChI=1S/C22H15N3O4/c26-21(27)19-17(13-9-23-15-7-3-1-5-11(13)15)18(20(25-19)22(28)29)14-10-24-16-8-4-2-6-12(14)16/h1-10,23-25H,(H,26,27)(H,28,29)/p-2
InChIKeyFZDVNXHYGMEEDT-UHFFFAOYSA-L
MW383.36 g/mol
LogP2.04
Rot. Bonds4

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

3,4-bis(1H-indol-3-yl)-1H-pyrrole-2,5-dicarboxylate (PubChem CID 45479433) has the molecular formula C22H13N3O4-2 and a molecular weight of 383.36 g/mol. Its IUPAC name is 3,4-bis(1H-indol-3-yl)-1H-pyrrole-2,5-dicarboxylate.

Molecular Properties

Compound Name3,4-bis(1H-indol-3-yl)-1H-pyrrole-2,5-dicarboxylate
PubChem CID45479433
Molecular FormulaC22H13N3O4-2
Molecular Weight383.36 g/mol
Exact Mass383.09
IUPAC Name3,4-bis(1H-indol-3-yl)-1H-pyrrole-2,5-dicarboxylate
SMILESO=C([O-])c1[nH]c(C(=O)[O-])c(-c2c[nH]c3ccccc23)c1-c1c[nH]c2ccccc12
InChIInChI=1S/C22H15N3O4/c26-21(27)19-17(13-9-23-15-7-3-1-5-11(13)15)18(20(25-19)22(28)29)14-10-24-16-8-4-2-6-12(14)16/h1-10,23-25H,(H,26,27)(H,28,29)/p-2
InChIKeyFZDVNXHYGMEEDT-UHFFFAOYSA-L
XLogP2.04
TPSA127.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.36
LogP ≤ 52.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,4-bis(1H-indol-3-yl)-1H-pyrrole-2,5-dicarboxylate?
The IUPAC name of 3,4-bis(1H-indol-3-yl)-1H-pyrrole-2,5-dicarboxylate (CID 45479433) is 3,4-bis(1H-indol-3-yl)-1H-pyrrole-2,5-dicarboxylate.
What is the SMILES notation for 3,4-bis(1H-indol-3-yl)-1H-pyrrole-2,5-dicarboxylate?
The canonical SMILES for 3,4-bis(1H-indol-3-yl)-1H-pyrrole-2,5-dicarboxylate is O=C([O-])c1[nH]c(C(=O)[O-])c(-c2c[nH]c3ccccc23)c1-c1c[nH]c2ccccc12.
What is the InChIKey of 3,4-bis(1H-indol-3-yl)-1H-pyrrole-2,5-dicarboxylate?
The InChIKey is FZDVNXHYGMEEDT-UHFFFAOYSA-L. The full InChI is InChI=1S/C22H15N3O4/c26-21(27)19-17(13-9-23-15-7-3-1-5-11(13)15)18(20(25-19)22(28)29)14-10-24-16-8-4-2-6-12(14)16/h1-10,23-25H,(H,26,27)(H,28,29)/p-2.
What are the key properties of 3,4-bis(1H-indol-3-yl)-1H-pyrrole-2,5-dicarboxylate?
3,4-bis(1H-indol-3-yl)-1H-pyrrole-2,5-dicarboxylate has a molecular weight of 383.36 g/mol, XLogP of 2.04, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis(1H-indol-3-yl)-1H-pyrrole-2,5-dicarboxylate is sourced from PubChem (CID 45479433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).