2-[6-(4,5-dihydro-1H-imidazol-2-yl)-2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-1H-indol-3-yl]acetaldehyde;dihydrochloride

C22H23Cl2N5O — CID 10388717

IUPAC2-[6-(4,5-dihydro-1H-imidazol-2-yl)-2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-1H-indol-3-yl]acetaldehyde;dihydrochloride
SMILESCl.Cl.O=CCc1c(-c2ccc(C3=NCCN3)cc2)[nH]c2cc(C3=NCCN3)ccc12
InChIInChI=1S/C22H21N5O.2ClH/c28-12-7-18-17-6-5-16(22-25-10-11-26-22)13-19(17)27-20(18)14-1-3-15(4-2-14)21-23-8-9-24-21;;/h1-6,12-13,27H,7-11H2,(H,23,24)(H,25,26);2*1H
InChIKeyWPCJZGDYLUQGFZ-UHFFFAOYSA-N
MW444.37 g/mol
LogP3.12
Rot. Bonds5

About 2-[6-(4,5-dihydro-1H-imidazol-2-yl)-2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-1H-indol-3-yl]acetaldehyde;dihydrochloride

2-[6-(4,5-dihydro-1H-imidazol-2-yl)-2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-1H-indol-3-yl]acetaldehyde;dihydrochloride (PubChem CID 10388717) has the molecular formula C22H23Cl2N5O and a molecular weight of 444.37 g/mol. Its IUPAC name is 2-[6-(4,5-dihydro-1H-imidazol-2-yl)-2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-1H-indol-3-yl]acetaldehyde;dihydrochloride.

Molecular Properties

Compound Name2-[6-(4,5-dihydro-1H-imidazol-2-yl)-2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-1H-indol-3-yl]acetaldehyde;dihydrochloride
PubChem CID10388717
Molecular FormulaC22H23Cl2N5O
Molecular Weight444.37 g/mol
Exact Mass443.13
IUPAC Name2-[6-(4,5-dihydro-1H-imidazol-2-yl)-2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-1H-indol-3-yl]acetaldehyde;dihydrochloride
SMILESCl.Cl.O=CCc1c(-c2ccc(C3=NCCN3)cc2)[nH]c2cc(C3=NCCN3)ccc12
InChIInChI=1S/C22H21N5O.2ClH/c28-12-7-18-17-6-5-16(22-25-10-11-26-22)13-19(17)27-20(18)14-1-3-15(4-2-14)21-23-8-9-24-21;;/h1-6,12-13,27H,7-11H2,(H,23,24)(H,25,26);2*1H
InChIKeyWPCJZGDYLUQGFZ-UHFFFAOYSA-N
XLogP3.12
TPSA81.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.37
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(4,5-dihydro-1H-imidazol-2-yl)-2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-1H-indol-3-yl]acetaldehyde;dihydrochloride?
The IUPAC name of 2-[6-(4,5-dihydro-1H-imidazol-2-yl)-2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-1H-indol-3-yl]acetaldehyde;dihydrochloride (CID 10388717) is 2-[6-(4,5-dihydro-1H-imidazol-2-yl)-2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-1H-indol-3-yl]acetaldehyde;dihydrochloride.
What is the SMILES notation for 2-[6-(4,5-dihydro-1H-imidazol-2-yl)-2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-1H-indol-3-yl]acetaldehyde;dihydrochloride?
The canonical SMILES for 2-[6-(4,5-dihydro-1H-imidazol-2-yl)-2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-1H-indol-3-yl]acetaldehyde;dihydrochloride is Cl.Cl.O=CCc1c(-c2ccc(C3=NCCN3)cc2)[nH]c2cc(C3=NCCN3)ccc12.
What is the InChIKey of 2-[6-(4,5-dihydro-1H-imidazol-2-yl)-2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-1H-indol-3-yl]acetaldehyde;dihydrochloride?
The InChIKey is WPCJZGDYLUQGFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O.2ClH/c28-12-7-18-17-6-5-16(22-25-10-11-26-22)13-19(17)27-20(18)14-1-3-15(4-2-14)21-23-8-9-24-21;;/h1-6,12-13,27H,7-11H2,(H,23,24)(H,25,26);2*1H.
What are the key properties of 2-[6-(4,5-dihydro-1H-imidazol-2-yl)-2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-1H-indol-3-yl]acetaldehyde;dihydrochloride?
2-[6-(4,5-dihydro-1H-imidazol-2-yl)-2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-1H-indol-3-yl]acetaldehyde;dihydrochloride has a molecular weight of 444.37 g/mol, XLogP of 3.12, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(4,5-dihydro-1H-imidazol-2-yl)-2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-1H-indol-3-yl]acetaldehyde;dihydrochloride is sourced from PubChem (CID 10388717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).