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

C28H28Br2ClN3O — CID 44888843

IUPAC4-[2-[2-(4-chlorophenyl)-3-phenylpyrrolo[1,2-a]benzimidazol-4-yl]ethyl]morpholine;dihydrobromide
SMILESBr.Br.Clc1ccc(-c2cn3c4ccccc4n(CCN4CCOCC4)c3c2-c2ccccc2)cc1
InChIInChI=1S/C28H26ClN3O.2BrH/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
InChIKeyMQNKTPRTWSWOKQ-UHFFFAOYSA-N
MW617.81 g/mol
LogP7.37
Rot. Bonds5

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

4-[2-[2-(4-chlorophenyl)-3-phenylpyrrolo[1,2-a]benzimidazol-4-yl]ethyl]morpholine;dihydrobromide (PubChem CID 44888843) has the molecular formula C28H28Br2ClN3O and a molecular weight of 617.81 g/mol. Its IUPAC name is 4-[2-[2-(4-chlorophenyl)-3-phenylpyrrolo[1,2-a]benzimidazol-4-yl]ethyl]morpholine;dihydrobromide.

Molecular Properties

Compound Name4-[2-[2-(4-chlorophenyl)-3-phenylpyrrolo[1,2-a]benzimidazol-4-yl]ethyl]morpholine;dihydrobromide
PubChem CID44888843
Molecular FormulaC28H28Br2ClN3O
Molecular Weight617.81 g/mol
Exact Mass615.03
IUPAC Name4-[2-[2-(4-chlorophenyl)-3-phenylpyrrolo[1,2-a]benzimidazol-4-yl]ethyl]morpholine;dihydrobromide
SMILESBr.Br.Clc1ccc(-c2cn3c4ccccc4n(CCN4CCOCC4)c3c2-c2ccccc2)cc1
InChIInChI=1S/C28H26ClN3O.2BrH/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
InChIKeyMQNKTPRTWSWOKQ-UHFFFAOYSA-N
XLogP7.37
TPSA21.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.81
LogP ≤ 57.37
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;hydrate;dihydrochloride
CID 21155045
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
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
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
1-(2-chloroethyl)-3-(2-morpholin-4-ylethyl)benzimidazol-2-one
CID 18630863
3-(4-chlorophenyl)-4-(2-morpholin-4-ylethyl)-1H-1,2,4-triazole-5-thione
CID 56696930
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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-(4-chlorophenyl)-3-phenylpyrrolo[1,2-a]benzimidazol-4-yl]ethyl]morpholine;dihydrobromide?
The IUPAC name of 4-[2-[2-(4-chlorophenyl)-3-phenylpyrrolo[1,2-a]benzimidazol-4-yl]ethyl]morpholine;dihydrobromide (CID 44888843) is 4-[2-[2-(4-chlorophenyl)-3-phenylpyrrolo[1,2-a]benzimidazol-4-yl]ethyl]morpholine;dihydrobromide.
What is the SMILES notation for 4-[2-[2-(4-chlorophenyl)-3-phenylpyrrolo[1,2-a]benzimidazol-4-yl]ethyl]morpholine;dihydrobromide?
The canonical SMILES for 4-[2-[2-(4-chlorophenyl)-3-phenylpyrrolo[1,2-a]benzimidazol-4-yl]ethyl]morpholine;dihydrobromide is Br.Br.Clc1ccc(-c2cn3c4ccccc4n(CCN4CCOCC4)c3c2-c2ccccc2)cc1.
What is the InChIKey of 4-[2-[2-(4-chlorophenyl)-3-phenylpyrrolo[1,2-a]benzimidazol-4-yl]ethyl]morpholine;dihydrobromide?
The InChIKey is MQNKTPRTWSWOKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClN3O.2BrH/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.
What are the key properties of 4-[2-[2-(4-chlorophenyl)-3-phenylpyrrolo[1,2-a]benzimidazol-4-yl]ethyl]morpholine;dihydrobromide?
4-[2-[2-(4-chlorophenyl)-3-phenylpyrrolo[1,2-a]benzimidazol-4-yl]ethyl]morpholine;dihydrobromide has a molecular weight of 617.81 g/mol, XLogP of 7.37, 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;dihydrobromide is sourced from PubChem (CID 44888843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).