3,5-bis(1H-indol-3-yl)-1H-pyrrole-2-carboxylic acid

C21H15N3O2 — CID 90657760

IUPAC3,5-bis(1H-indol-3-yl)-1H-pyrrole-2-carboxylic acid
SMILESO=C(O)c1[nH]c(-c2c[nH]c3ccccc23)cc1-c1c[nH]c2ccccc12
InChIInChI=1S/C21H15N3O2/c25-21(26)20-14(15-10-22-17-7-3-1-5-12(15)17)9-19(24-20)16-11-23-18-8-4-2-6-13(16)18/h1-11,22-24H,(H,25,26)
InChIKeySFLGFRJGKHRRID-UHFFFAOYSA-N
MW341.37 g/mol
LogP5.01
Rot. Bonds3

About 3,5-bis(1H-indol-3-yl)-1H-pyrrole-2-carboxylic acid

3,5-bis(1H-indol-3-yl)-1H-pyrrole-2-carboxylic acid (PubChem CID 90657760) has the molecular formula C21H15N3O2 and a molecular weight of 341.37 g/mol. Its IUPAC name is 3,5-bis(1H-indol-3-yl)-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name3,5-bis(1H-indol-3-yl)-1H-pyrrole-2-carboxylic acid
PubChem CID90657760
Molecular FormulaC21H15N3O2
Molecular Weight341.37 g/mol
Exact Mass341.12
IUPAC Name3,5-bis(1H-indol-3-yl)-1H-pyrrole-2-carboxylic acid
SMILESO=C(O)c1[nH]c(-c2c[nH]c3ccccc23)cc1-c1c[nH]c2ccccc12
InChIInChI=1S/C21H15N3O2/c25-21(26)20-14(15-10-22-17-7-3-1-5-12(15)17)9-19(24-20)16-11-23-18-8-4-2-6-13(16)18/h1-11,22-24H,(H,25,26)
InChIKeySFLGFRJGKHRRID-UHFFFAOYSA-N
XLogP5.01
TPSA84.67 Ų
H-Bond Donors4
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.37
LogP ≤ 55.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3,5-bis(1H-indol-3-yl)-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 3,5-bis(1H-indol-3-yl)-1H-pyrrole-2-carboxylic acid (CID 90657760) is 3,5-bis(1H-indol-3-yl)-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 3,5-bis(1H-indol-3-yl)-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 3,5-bis(1H-indol-3-yl)-1H-pyrrole-2-carboxylic acid is O=C(O)c1[nH]c(-c2c[nH]c3ccccc23)cc1-c1c[nH]c2ccccc12.
What is the InChIKey of 3,5-bis(1H-indol-3-yl)-1H-pyrrole-2-carboxylic acid?
The InChIKey is SFLGFRJGKHRRID-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N3O2/c25-21(26)20-14(15-10-22-17-7-3-1-5-12(15)17)9-19(24-20)16-11-23-18-8-4-2-6-13(16)18/h1-11,22-24H,(H,25,26).
What are the key properties of 3,5-bis(1H-indol-3-yl)-1H-pyrrole-2-carboxylic acid?
3,5-bis(1H-indol-3-yl)-1H-pyrrole-2-carboxylic acid has a molecular weight of 341.37 g/mol, XLogP of 5.01, 3 rotatable bonds, 4 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis(1H-indol-3-yl)-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 90657760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).