5-[4-(imidazol-1-ylmethyl)phenyl]-2,3-dihydro-1H-isoindole

C18H17N3 — CID 72910079

IUPAC5-[4-(imidazol-1-ylmethyl)phenyl]-2,3-dihydro-1H-isoindole
SMILESc1cn(Cc2ccc(-c3ccc4c(c3)CNC4)cc2)cn1
InChIInChI=1S/C18H17N3/c1-3-15(4-2-14(1)12-21-8-7-19-13-21)16-5-6-17-10-20-11-18(17)9-16/h1-9,13,20H,10-12H2
InChIKeyARBXUFQDJQHQBW-UHFFFAOYSA-N
MW275.36 g/mol
LogP3.20
Rot. Bonds3

About 5-[4-(imidazol-1-ylmethyl)phenyl]-2,3-dihydro-1H-isoindole

5-[4-(imidazol-1-ylmethyl)phenyl]-2,3-dihydro-1H-isoindole (PubChem CID 72910079) has the molecular formula C18H17N3 and a molecular weight of 275.36 g/mol. Its IUPAC name is 5-[4-(imidazol-1-ylmethyl)phenyl]-2,3-dihydro-1H-isoindole.

Molecular Properties

Compound Name5-[4-(imidazol-1-ylmethyl)phenyl]-2,3-dihydro-1H-isoindole
PubChem CID72910079
Molecular FormulaC18H17N3
Molecular Weight275.36 g/mol
Exact Mass275.14
IUPAC Name5-[4-(imidazol-1-ylmethyl)phenyl]-2,3-dihydro-1H-isoindole
SMILESc1cn(Cc2ccc(-c3ccc4c(c3)CNC4)cc2)cn1
InChIInChI=1S/C18H17N3/c1-3-15(4-2-14(1)12-21-8-7-19-13-21)16-5-6-17-10-20-11-18(17)9-16/h1-9,13,20H,10-12H2
InChIKeyARBXUFQDJQHQBW-UHFFFAOYSA-N
XLogP3.20
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.36
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-[4-(imidazol-1-ylmethyl)phenyl]benzene-1,2,3-triol
CID 23644764
1-[[4-(1H-pyrazol-5-yl)phenyl]methyl]imidazole
CID 28740129
1-[(4-methylphenyl)methyl]imidazole;molecular hydrogen
CID 167543192
[(2S)-7-fluoro-5-[4-(imidazol-1-ylmethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methanamine
CID 95199582
N-[4-(imidazol-1-ylmethyl)phenyl]methanimine
CID 123643271
5-phenyl-2,3-dihydro-1H-isoindole
CID 19691969
N-[4-(imidazol-1-ylmethyl)phenyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-amine
CID 170324799
5-(imidazol-1-ylmethyl)-2H-benzotriazole;hydrochloride
CID 19995935
1-[4-(imidazol-1-ylmethyl)phenyl]-N-phenylmethanimine
CID 123541179
1-[1-[[3-[4-(imidazol-1-ylmethyl)phenyl]phenyl]methyl]piperidin-4-yl]ethane-1,2-diol
CID 166622132
(1S)-2-[4-(imidazol-1-ylmethyl)phenyl]cyclohex-2-en-1-ol
CID 166306335
5-(imidazol-1-ylmethyl)-2-[4-(1H-pyrazol-4-yl)phenyl]pyridine
CID 155918504

Frequently Asked Questions

What is the IUPAC name of 5-[4-(imidazol-1-ylmethyl)phenyl]-2,3-dihydro-1H-isoindole?
The IUPAC name of 5-[4-(imidazol-1-ylmethyl)phenyl]-2,3-dihydro-1H-isoindole (CID 72910079) is 5-[4-(imidazol-1-ylmethyl)phenyl]-2,3-dihydro-1H-isoindole.
What is the SMILES notation for 5-[4-(imidazol-1-ylmethyl)phenyl]-2,3-dihydro-1H-isoindole?
The canonical SMILES for 5-[4-(imidazol-1-ylmethyl)phenyl]-2,3-dihydro-1H-isoindole is c1cn(Cc2ccc(-c3ccc4c(c3)CNC4)cc2)cn1.
What is the InChIKey of 5-[4-(imidazol-1-ylmethyl)phenyl]-2,3-dihydro-1H-isoindole?
The InChIKey is ARBXUFQDJQHQBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3/c1-3-15(4-2-14(1)12-21-8-7-19-13-21)16-5-6-17-10-20-11-18(17)9-16/h1-9,13,20H,10-12H2.
What are the key properties of 5-[4-(imidazol-1-ylmethyl)phenyl]-2,3-dihydro-1H-isoindole?
5-[4-(imidazol-1-ylmethyl)phenyl]-2,3-dihydro-1H-isoindole has a molecular weight of 275.36 g/mol, XLogP of 3.20, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(imidazol-1-ylmethyl)phenyl]-2,3-dihydro-1H-isoindole is sourced from PubChem (CID 72910079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).