4-[2-[2-(4-chlorophenyl)-3-phenylpyrrolo[1,2-a]benzimidazol-4-yl]ethyl]morpholine;hydrate;dihydrochloride

C28H30Cl3N3O2 — CID 21155045

IUPAC4-[2-[2-(4-chlorophenyl)-3-phenylpyrrolo[1,2-a]benzimidazol-4-yl]ethyl]morpholine;hydrate;dihydrochloride
SMILESCl.Cl.Clc1ccc(-c2cn3c4ccccc4n(CCN4CCOCC4)c3c2-c2ccccc2)cc1.O
InChIInChI=1S/C28H26ClN3O.2ClH.H2O/c29-23-12-10-21(11-13-23)24-20-32-26-9-5-4-8-25(26)31(15-14-30-16-18-33-19-17-30)28(32)27(24)22-6-2-1-3-7-22;;;/h1-13,20H,14-19H2;2*1H;1H2
InChIKeyCPIMJAPTIRFGIZ-UHFFFAOYSA-N
MW546.93 g/mol
LogP6.23
Rot. Bonds5

About 4-[2-[2-(4-chlorophenyl)-3-phenylpyrrolo[1,2-a]benzimidazol-4-yl]ethyl]morpholine;hydrate;dihydrochloride

4-[2-[2-(4-chlorophenyl)-3-phenylpyrrolo[1,2-a]benzimidazol-4-yl]ethyl]morpholine;hydrate;dihydrochloride (PubChem CID 21155045) has the molecular formula C28H30Cl3N3O2 and a molecular weight of 546.93 g/mol. Its IUPAC name is 4-[2-[2-(4-chlorophenyl)-3-phenylpyrrolo[1,2-a]benzimidazol-4-yl]ethyl]morpholine;hydrate;dihydrochloride.

Molecular Properties

Compound Name4-[2-[2-(4-chlorophenyl)-3-phenylpyrrolo[1,2-a]benzimidazol-4-yl]ethyl]morpholine;hydrate;dihydrochloride
PubChem CID21155045
Molecular FormulaC28H30Cl3N3O2
Molecular Weight546.93 g/mol
Exact Mass545.14
IUPAC Name4-[2-[2-(4-chlorophenyl)-3-phenylpyrrolo[1,2-a]benzimidazol-4-yl]ethyl]morpholine;hydrate;dihydrochloride
SMILESCl.Cl.Clc1ccc(-c2cn3c4ccccc4n(CCN4CCOCC4)c3c2-c2ccccc2)cc1.O
InChIInChI=1S/C28H26ClN3O.2ClH.H2O/c29-23-12-10-21(11-13-23)24-20-32-26-9-5-4-8-25(26)31(15-14-30-16-18-33-19-17-30)28(32)27(24)22-6-2-1-3-7-22;;;/h1-13,20H,14-19H2;2*1H;1H2
InChIKeyCPIMJAPTIRFGIZ-UHFFFAOYSA-N
XLogP6.23
TPSA53.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.93
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-[2-(4-chlorophenyl)-3-phenylpyrrolo[1,2-a]benzimidazol-4-yl]ethyl]morpholine;dihydrobromide
CID 44888843
4-[2-[3-(3,4-dimethoxyphenyl)-2-(4-methoxyphenyl)pyrrolo[1,2-a]benzimidazol-4-yl]ethyl]morpholine;sulfuric acid
CID 3075311
4-[2-(2-phenylimidazo[1,2-a]benzimidazol-3-yl)ethyl]morpholine;dihydrochloride
CID 2851496
4-[2-(2-phenylimidazo[1,2-a]benzimidazol-3-yl)ethyl]morpholine;hydrochloride
CID 146051190
4-[2-(2-phenylimidazo[1,2-a]benzimidazol-3-yl)ethyl]morpholine
CID 749145
4-[2-[4-(4-chlorophenyl)-1-phenylpyrazol-3-yl]oxyethyl]morpholine
CID 3047072
4-chloro-2-(morpholin-4-ylmethyl)-6-phenylphenol
CID 23797967
1-(2-chloroethyl)-3-(2-morpholin-4-ylethyl)benzimidazol-2-one
CID 18630863
2,6-bis(4-chlorophenyl)-5-(2-morpholin-4-ylethyl)pyrazolo[1,5-a]pyrazin-4-one
CID 56952948
4-[3-[4-(2-chlorophenyl)phenyl]propyl]morpholine
CID 170869885
ethane;1-methyl-3-(2-morpholin-4-ylethyl)benzimidazol-2-one
CID 143665895
(4-chlorophenyl)-[2-methyl-4-(2-morpholin-4-ylethyl)imidazo[1,2-a]benzimidazol-1-yl]methanone;dihydrochloride
CID 19040811

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-(4-chlorophenyl)-3-phenylpyrrolo[1,2-a]benzimidazol-4-yl]ethyl]morpholine;hydrate;dihydrochloride?
The IUPAC name of 4-[2-[2-(4-chlorophenyl)-3-phenylpyrrolo[1,2-a]benzimidazol-4-yl]ethyl]morpholine;hydrate;dihydrochloride (CID 21155045) is 4-[2-[2-(4-chlorophenyl)-3-phenylpyrrolo[1,2-a]benzimidazol-4-yl]ethyl]morpholine;hydrate;dihydrochloride.
What is the SMILES notation for 4-[2-[2-(4-chlorophenyl)-3-phenylpyrrolo[1,2-a]benzimidazol-4-yl]ethyl]morpholine;hydrate;dihydrochloride?
The canonical SMILES for 4-[2-[2-(4-chlorophenyl)-3-phenylpyrrolo[1,2-a]benzimidazol-4-yl]ethyl]morpholine;hydrate;dihydrochloride is Cl.Cl.Clc1ccc(-c2cn3c4ccccc4n(CCN4CCOCC4)c3c2-c2ccccc2)cc1.O.
What is the InChIKey of 4-[2-[2-(4-chlorophenyl)-3-phenylpyrrolo[1,2-a]benzimidazol-4-yl]ethyl]morpholine;hydrate;dihydrochloride?
The InChIKey is CPIMJAPTIRFGIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClN3O.2ClH.H2O/c29-23-12-10-21(11-13-23)24-20-32-26-9-5-4-8-25(26)31(15-14-30-16-18-33-19-17-30)28(32)27(24)22-6-2-1-3-7-22;;;/h1-13,20H,14-19H2;2*1H;1H2.
What are the key properties of 4-[2-[2-(4-chlorophenyl)-3-phenylpyrrolo[1,2-a]benzimidazol-4-yl]ethyl]morpholine;hydrate;dihydrochloride?
4-[2-[2-(4-chlorophenyl)-3-phenylpyrrolo[1,2-a]benzimidazol-4-yl]ethyl]morpholine;hydrate;dihydrochloride has a molecular weight of 546.93 g/mol, XLogP of 6.23, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-(4-chlorophenyl)-3-phenylpyrrolo[1,2-a]benzimidazol-4-yl]ethyl]morpholine;hydrate;dihydrochloride is sourced from PubChem (CID 21155045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).