3-[4,5-dihydro-1H-imidazol-2-yl-[[2-(4-methoxyphenyl)-1H-indol-3-yl]methyl]amino]propan-1-ol;hydroiodide

C22H27IN4O2 — CID 3060029

IUPAC3-[4,5-dihydro-1H-imidazol-2-yl-[[2-(4-methoxyphenyl)-1H-indol-3-yl]methyl]amino]propan-1-ol;hydroiodide
SMILESCOc1ccc(-c2[nH]c3ccccc3c2CN(CCCO)C2=NCCN2)cc1.I
InChIInChI=1S/C22H26N4O2.HI/c1-28-17-9-7-16(8-10-17)21-19(18-5-2-3-6-20(18)25-21)15-26(13-4-14-27)22-23-11-12-24-22;/h2-3,5-10,25,27H,4,11-15H2,1H3,(H,23,24);1H
InChIKeyCEBMKZVENMZZDH-UHFFFAOYSA-N
MW506.39 g/mol
LogP3.61
Rot. Bonds7

About 3-[4,5-dihydro-1H-imidazol-2-yl-[[2-(4-methoxyphenyl)-1H-indol-3-yl]methyl]amino]propan-1-ol;hydroiodide

3-[4,5-dihydro-1H-imidazol-2-yl-[[2-(4-methoxyphenyl)-1H-indol-3-yl]methyl]amino]propan-1-ol;hydroiodide (PubChem CID 3060029) has the molecular formula C22H27IN4O2 and a molecular weight of 506.39 g/mol. Its IUPAC name is 3-[4,5-dihydro-1H-imidazol-2-yl-[[2-(4-methoxyphenyl)-1H-indol-3-yl]methyl]amino]propan-1-ol;hydroiodide.

Molecular Properties

Compound Name3-[4,5-dihydro-1H-imidazol-2-yl-[[2-(4-methoxyphenyl)-1H-indol-3-yl]methyl]amino]propan-1-ol;hydroiodide
PubChem CID3060029
Molecular FormulaC22H27IN4O2
Molecular Weight506.39 g/mol
Exact Mass506.12
IUPAC Name3-[4,5-dihydro-1H-imidazol-2-yl-[[2-(4-methoxyphenyl)-1H-indol-3-yl]methyl]amino]propan-1-ol;hydroiodide
SMILESCOc1ccc(-c2[nH]c3ccccc3c2CN(CCCO)C2=NCCN2)cc1.I
InChIInChI=1S/C22H26N4O2.HI/c1-28-17-9-7-16(8-10-17)21-19(18-5-2-3-6-20(18)25-21)15-26(13-4-14-27)22-23-11-12-24-22;/h2-3,5-10,25,27H,4,11-15H2,1H3,(H,23,24);1H
InChIKeyCEBMKZVENMZZDH-UHFFFAOYSA-N
XLogP3.61
TPSA72.88 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.39
LogP ≤ 53.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4,5-dihydro-1H-imidazol-2-yl-[[2-(4-methoxyphenyl)-1H-indol-3-yl]methyl]amino]propan-1-ol;hydroiodide?
The IUPAC name of 3-[4,5-dihydro-1H-imidazol-2-yl-[[2-(4-methoxyphenyl)-1H-indol-3-yl]methyl]amino]propan-1-ol;hydroiodide (CID 3060029) is 3-[4,5-dihydro-1H-imidazol-2-yl-[[2-(4-methoxyphenyl)-1H-indol-3-yl]methyl]amino]propan-1-ol;hydroiodide.
What is the SMILES notation for 3-[4,5-dihydro-1H-imidazol-2-yl-[[2-(4-methoxyphenyl)-1H-indol-3-yl]methyl]amino]propan-1-ol;hydroiodide?
The canonical SMILES for 3-[4,5-dihydro-1H-imidazol-2-yl-[[2-(4-methoxyphenyl)-1H-indol-3-yl]methyl]amino]propan-1-ol;hydroiodide is COc1ccc(-c2[nH]c3ccccc3c2CN(CCCO)C2=NCCN2)cc1.I.
What is the InChIKey of 3-[4,5-dihydro-1H-imidazol-2-yl-[[2-(4-methoxyphenyl)-1H-indol-3-yl]methyl]amino]propan-1-ol;hydroiodide?
The InChIKey is CEBMKZVENMZZDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O2.HI/c1-28-17-9-7-16(8-10-17)21-19(18-5-2-3-6-20(18)25-21)15-26(13-4-14-27)22-23-11-12-24-22;/h2-3,5-10,25,27H,4,11-15H2,1H3,(H,23,24);1H.
What are the key properties of 3-[4,5-dihydro-1H-imidazol-2-yl-[[2-(4-methoxyphenyl)-1H-indol-3-yl]methyl]amino]propan-1-ol;hydroiodide?
3-[4,5-dihydro-1H-imidazol-2-yl-[[2-(4-methoxyphenyl)-1H-indol-3-yl]methyl]amino]propan-1-ol;hydroiodide has a molecular weight of 506.39 g/mol, XLogP of 3.61, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4,5-dihydro-1H-imidazol-2-yl-[[2-(4-methoxyphenyl)-1H-indol-3-yl]methyl]amino]propan-1-ol;hydroiodide is sourced from PubChem (CID 3060029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).