3-henicosyl-1H-pyrrole-2-carbaldehyde

C26H47NO — CID 162946839

IUPAC3-henicosyl-1H-pyrrole-2-carbaldehyde
SMILESCCCCCCCCCCCCCCCCCCCCCc1cc[nH]c1C=O
InChIInChI=1S/C26H47NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-22-23-27-26(25)24-28/h22-24,27H,2-21H2,1H3
InChIKeyROEIMRMFVCHHRD-UHFFFAOYSA-N
MW389.67 g/mol
LogP8.80
Rot. Bonds21

About 3-henicosyl-1H-pyrrole-2-carbaldehyde

3-henicosyl-1H-pyrrole-2-carbaldehyde (PubChem CID 162946839) has the molecular formula C26H47NO and a molecular weight of 389.67 g/mol. Its IUPAC name is 3-henicosyl-1H-pyrrole-2-carbaldehyde.

Molecular Properties

Compound Name3-henicosyl-1H-pyrrole-2-carbaldehyde
PubChem CID162946839
Molecular FormulaC26H47NO
Molecular Weight389.67 g/mol
Exact Mass389.37
IUPAC Name3-henicosyl-1H-pyrrole-2-carbaldehyde
SMILESCCCCCCCCCCCCCCCCCCCCCc1cc[nH]c1C=O
InChIInChI=1S/C26H47NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-22-23-27-26(25)24-28/h22-24,27H,2-21H2,1H3
InChIKeyROEIMRMFVCHHRD-UHFFFAOYSA-N
XLogP8.80
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds21
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.67
LogP ≤ 58.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-henicosyl-1H-pyrrole-2-carbaldehyde?
The IUPAC name of 3-henicosyl-1H-pyrrole-2-carbaldehyde (CID 162946839) is 3-henicosyl-1H-pyrrole-2-carbaldehyde.
What is the SMILES notation for 3-henicosyl-1H-pyrrole-2-carbaldehyde?
The canonical SMILES for 3-henicosyl-1H-pyrrole-2-carbaldehyde is CCCCCCCCCCCCCCCCCCCCCc1cc[nH]c1C=O.
What is the InChIKey of 3-henicosyl-1H-pyrrole-2-carbaldehyde?
The InChIKey is ROEIMRMFVCHHRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H47NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-22-23-27-26(25)24-28/h22-24,27H,2-21H2,1H3.
What are the key properties of 3-henicosyl-1H-pyrrole-2-carbaldehyde?
3-henicosyl-1H-pyrrole-2-carbaldehyde has a molecular weight of 389.67 g/mol, XLogP of 8.80, 21 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-henicosyl-1H-pyrrole-2-carbaldehyde is sourced from PubChem (CID 162946839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).