5-[2-(5-formyl-1H-pyrrol-2-yl)propan-2-yl]-1H-pyrrole-2-carbaldehyde

C26H28N4O4 — CID 139038081

IUPAC5-[2-(5-formyl-1H-pyrrol-2-yl)propan-2-yl]-1H-pyrrole-2-carbaldehyde
SMILESCC(C)(c1ccc(C=O)[nH]1)c1ccc(C=O)[nH]1.CC(C)(c1ccc(C=O)[nH]1)c1ccc(C=O)[nH]1
InChIInChI=1S/2C13H14N2O2/c2*1-13(2,11-5-3-9(7-16)14-11)12-6-4-10(8-17)15-12/h2*3-8,14-15H,1-2H3
InChIKeyQIGGCRGNPVPMAR-UHFFFAOYSA-N
MW460.53 g/mol
LogP4.59
Rot. Bonds8

About 5-[2-(5-formyl-1H-pyrrol-2-yl)propan-2-yl]-1H-pyrrole-2-carbaldehyde

5-[2-(5-formyl-1H-pyrrol-2-yl)propan-2-yl]-1H-pyrrole-2-carbaldehyde (PubChem CID 139038081) has the molecular formula C26H28N4O4 and a molecular weight of 460.53 g/mol. Its IUPAC name is 5-[2-(5-formyl-1H-pyrrol-2-yl)propan-2-yl]-1H-pyrrole-2-carbaldehyde.

Molecular Properties

Compound Name5-[2-(5-formyl-1H-pyrrol-2-yl)propan-2-yl]-1H-pyrrole-2-carbaldehyde
PubChem CID139038081
Molecular FormulaC26H28N4O4
Molecular Weight460.53 g/mol
Exact Mass460.21
IUPAC Name5-[2-(5-formyl-1H-pyrrol-2-yl)propan-2-yl]-1H-pyrrole-2-carbaldehyde
SMILESCC(C)(c1ccc(C=O)[nH]1)c1ccc(C=O)[nH]1.CC(C)(c1ccc(C=O)[nH]1)c1ccc(C=O)[nH]1
InChIInChI=1S/2C13H14N2O2/c2*1-13(2,11-5-3-9(7-16)14-11)12-6-4-10(8-17)15-12/h2*3-8,14-15H,1-2H3
InChIKeyQIGGCRGNPVPMAR-UHFFFAOYSA-N
XLogP4.59
TPSA131.44 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.53
LogP ≤ 54.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(5-formyl-1H-pyrrol-2-yl)propan-2-yl]-1H-pyrrole-2-carbaldehyde?
The IUPAC name of 5-[2-(5-formyl-1H-pyrrol-2-yl)propan-2-yl]-1H-pyrrole-2-carbaldehyde (CID 139038081) is 5-[2-(5-formyl-1H-pyrrol-2-yl)propan-2-yl]-1H-pyrrole-2-carbaldehyde.
What is the SMILES notation for 5-[2-(5-formyl-1H-pyrrol-2-yl)propan-2-yl]-1H-pyrrole-2-carbaldehyde?
The canonical SMILES for 5-[2-(5-formyl-1H-pyrrol-2-yl)propan-2-yl]-1H-pyrrole-2-carbaldehyde is CC(C)(c1ccc(C=O)[nH]1)c1ccc(C=O)[nH]1.CC(C)(c1ccc(C=O)[nH]1)c1ccc(C=O)[nH]1.
What is the InChIKey of 5-[2-(5-formyl-1H-pyrrol-2-yl)propan-2-yl]-1H-pyrrole-2-carbaldehyde?
The InChIKey is QIGGCRGNPVPMAR-UHFFFAOYSA-N. The full InChI is InChI=1S/2C13H14N2O2/c2*1-13(2,11-5-3-9(7-16)14-11)12-6-4-10(8-17)15-12/h2*3-8,14-15H,1-2H3.
What are the key properties of 5-[2-(5-formyl-1H-pyrrol-2-yl)propan-2-yl]-1H-pyrrole-2-carbaldehyde?
5-[2-(5-formyl-1H-pyrrol-2-yl)propan-2-yl]-1H-pyrrole-2-carbaldehyde has a molecular weight of 460.53 g/mol, XLogP of 4.59, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(5-formyl-1H-pyrrol-2-yl)propan-2-yl]-1H-pyrrole-2-carbaldehyde is sourced from PubChem (CID 139038081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).