(1-benzylpyrrol-2-yl)methyl-[(2S)-2-hydroxy-2-phenylethyl]-prop-2-enylazanium

C23H27N2O+ — CID 7356571

IUPAC(1-benzylpyrrol-2-yl)methyl-[(2S)-2-hydroxy-2-phenylethyl]-prop-2-enylazanium
SMILESC=CC[NH+](Cc1cccn1Cc1ccccc1)C[C@@H](O)c1ccccc1
InChIInChI=1S/C23H26N2O/c1-2-15-24(19-23(26)21-12-7-4-8-13-21)18-22-14-9-16-25(22)17-20-10-5-3-6-11-20/h2-14,16,23,26H,1,15,17-19H2/p+1/t23-/m1/s1
InChIKeyLQEHQRKLAIGQCI-HSZRJFAPSA-O
MW347.48 g/mol
LogP2.84
Rot. Bonds9

About (1-benzylpyrrol-2-yl)methyl-[(2S)-2-hydroxy-2-phenylethyl]-prop-2-enylazanium

(1-benzylpyrrol-2-yl)methyl-[(2S)-2-hydroxy-2-phenylethyl]-prop-2-enylazanium (PubChem CID 7356571) has the molecular formula C23H27N2O+ and a molecular weight of 347.48 g/mol. Its IUPAC name is (1-benzylpyrrol-2-yl)methyl-[(2S)-2-hydroxy-2-phenylethyl]-prop-2-enylazanium.

Molecular Properties

Compound Name(1-benzylpyrrol-2-yl)methyl-[(2S)-2-hydroxy-2-phenylethyl]-prop-2-enylazanium
PubChem CID7356571
Molecular FormulaC23H27N2O+
Molecular Weight347.48 g/mol
Exact Mass347.21
IUPAC Name(1-benzylpyrrol-2-yl)methyl-[(2S)-2-hydroxy-2-phenylethyl]-prop-2-enylazanium
SMILESC=CC[NH+](Cc1cccn1Cc1ccccc1)C[C@@H](O)c1ccccc1
InChIInChI=1S/C23H26N2O/c1-2-15-24(19-23(26)21-12-7-4-8-13-21)18-22-14-9-16-25(22)17-20-10-5-3-6-11-20/h2-14,16,23,26H,1,15,17-19H2/p+1/t23-/m1/s1
InChIKeyLQEHQRKLAIGQCI-HSZRJFAPSA-O
XLogP2.84
TPSA29.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.48
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1-benzylpyrrol-2-yl)methyl-[(2S)-2-hydroxy-2-phenylethyl]-prop-2-enylazanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1-benzylpyrrol-2-yl)methyl-[(2S)-2-hydroxy-2-phenylethyl]-prop-2-enylazanium?
The IUPAC name of (1-benzylpyrrol-2-yl)methyl-[(2S)-2-hydroxy-2-phenylethyl]-prop-2-enylazanium (CID 7356571) is (1-benzylpyrrol-2-yl)methyl-[(2S)-2-hydroxy-2-phenylethyl]-prop-2-enylazanium.
What is the SMILES notation for (1-benzylpyrrol-2-yl)methyl-[(2S)-2-hydroxy-2-phenylethyl]-prop-2-enylazanium?
The canonical SMILES for (1-benzylpyrrol-2-yl)methyl-[(2S)-2-hydroxy-2-phenylethyl]-prop-2-enylazanium is C=CC[NH+](Cc1cccn1Cc1ccccc1)C[C@@H](O)c1ccccc1.
What is the InChIKey of (1-benzylpyrrol-2-yl)methyl-[(2S)-2-hydroxy-2-phenylethyl]-prop-2-enylazanium?
The InChIKey is LQEHQRKLAIGQCI-HSZRJFAPSA-O. The full InChI is InChI=1S/C23H26N2O/c1-2-15-24(19-23(26)21-12-7-4-8-13-21)18-22-14-9-16-25(22)17-20-10-5-3-6-11-20/h2-14,16,23,26H,1,15,17-19H2/p+1/t23-/m1/s1.
What are the key properties of (1-benzylpyrrol-2-yl)methyl-[(2S)-2-hydroxy-2-phenylethyl]-prop-2-enylazanium?
(1-benzylpyrrol-2-yl)methyl-[(2S)-2-hydroxy-2-phenylethyl]-prop-2-enylazanium has a molecular weight of 347.48 g/mol, XLogP of 2.84, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-benzylpyrrol-2-yl)methyl-[(2S)-2-hydroxy-2-phenylethyl]-prop-2-enylazanium is sourced from PubChem (CID 7356571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).