2-[[2-(2-phenylethyl)-1H-pyrrol-3-yl]methyl]-3,4-dihydro-1H-isoquinoline

C22H24N2 — CID 141135041

IUPAC2-[[2-(2-phenylethyl)-1H-pyrrol-3-yl]methyl]-3,4-dihydro-1H-isoquinoline
SMILESc1ccc(CCc2[nH]ccc2CN2CCc3ccccc3C2)cc1
InChIInChI=1S/C22H24N2/c1-2-6-18(7-3-1)10-11-22-21(12-14-23-22)17-24-15-13-19-8-4-5-9-20(19)16-24/h1-9,12,14,23H,10-11,13,15-17H2
InChIKeyICAPOICAFREHHR-UHFFFAOYSA-N
MW316.45 g/mol
LogP4.36
Rot. Bonds5

About 2-[[2-(2-phenylethyl)-1H-pyrrol-3-yl]methyl]-3,4-dihydro-1H-isoquinoline

2-[[2-(2-phenylethyl)-1H-pyrrol-3-yl]methyl]-3,4-dihydro-1H-isoquinoline (PubChem CID 141135041) has the molecular formula C22H24N2 and a molecular weight of 316.45 g/mol. Its IUPAC name is 2-[[2-(2-phenylethyl)-1H-pyrrol-3-yl]methyl]-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-[[2-(2-phenylethyl)-1H-pyrrol-3-yl]methyl]-3,4-dihydro-1H-isoquinoline
PubChem CID141135041
Molecular FormulaC22H24N2
Molecular Weight316.45 g/mol
Exact Mass316.19
IUPAC Name2-[[2-(2-phenylethyl)-1H-pyrrol-3-yl]methyl]-3,4-dihydro-1H-isoquinoline
SMILESc1ccc(CCc2[nH]ccc2CN2CCc3ccccc3C2)cc1
InChIInChI=1S/C22H24N2/c1-2-6-18(7-3-1)10-11-22-21(12-14-23-22)17-24-15-13-19-8-4-5-9-20(19)16-24/h1-9,12,14,23H,10-11,13,15-17H2
InChIKeyICAPOICAFREHHR-UHFFFAOYSA-N
XLogP4.36
TPSA19.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.45
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 2-[[2-(2-phenylethyl)-1H-pyrrol-3-yl]methyl]-3,4-dihydro-1H-isoquinoline 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 2-[[2-(2-phenylethyl)-1H-pyrrol-3-yl]methyl]-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-[[2-(2-phenylethyl)-1H-pyrrol-3-yl]methyl]-3,4-dihydro-1H-isoquinoline (CID 141135041) is 2-[[2-(2-phenylethyl)-1H-pyrrol-3-yl]methyl]-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-[[2-(2-phenylethyl)-1H-pyrrol-3-yl]methyl]-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-[[2-(2-phenylethyl)-1H-pyrrol-3-yl]methyl]-3,4-dihydro-1H-isoquinoline is c1ccc(CCc2[nH]ccc2CN2CCc3ccccc3C2)cc1.
What is the InChIKey of 2-[[2-(2-phenylethyl)-1H-pyrrol-3-yl]methyl]-3,4-dihydro-1H-isoquinoline?
The InChIKey is ICAPOICAFREHHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2/c1-2-6-18(7-3-1)10-11-22-21(12-14-23-22)17-24-15-13-19-8-4-5-9-20(19)16-24/h1-9,12,14,23H,10-11,13,15-17H2.
What are the key properties of 2-[[2-(2-phenylethyl)-1H-pyrrol-3-yl]methyl]-3,4-dihydro-1H-isoquinoline?
2-[[2-(2-phenylethyl)-1H-pyrrol-3-yl]methyl]-3,4-dihydro-1H-isoquinoline has a molecular weight of 316.45 g/mol, XLogP of 4.36, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-phenylethyl)-1H-pyrrol-3-yl]methyl]-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 141135041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).