3-(3-chlorophenyl)-5-[3-(imidazol-1-ylmethyl)indol-1-yl]-1,2-oxazole;hydrochloride

C21H16Cl2N4O — CID 67796301

IUPAC3-(3-chlorophenyl)-5-[3-(imidazol-1-ylmethyl)indol-1-yl]-1,2-oxazole;hydrochloride
SMILESCl.Clc1cccc(-c2cc(-n3cc(Cn4ccnc4)c4ccccc43)on2)c1
InChIInChI=1S/C21H15ClN4O.ClH/c22-17-5-3-4-15(10-17)19-11-21(27-24-19)26-13-16(12-25-9-8-23-14-25)18-6-1-2-7-20(18)26;/h1-11,13-14H,12H2;1H
InChIKeyUHYFSHLXQZUUME-UHFFFAOYSA-N
MW411.29 g/mol
LogP5.61
Rot. Bonds4

About 3-(3-chlorophenyl)-5-[3-(imidazol-1-ylmethyl)indol-1-yl]-1,2-oxazole;hydrochloride

3-(3-chlorophenyl)-5-[3-(imidazol-1-ylmethyl)indol-1-yl]-1,2-oxazole;hydrochloride (PubChem CID 67796301) has the molecular formula C21H16Cl2N4O and a molecular weight of 411.29 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-5-[3-(imidazol-1-ylmethyl)indol-1-yl]-1,2-oxazole;hydrochloride.

Molecular Properties

Compound Name3-(3-chlorophenyl)-5-[3-(imidazol-1-ylmethyl)indol-1-yl]-1,2-oxazole;hydrochloride
PubChem CID67796301
Molecular FormulaC21H16Cl2N4O
Molecular Weight411.29 g/mol
Exact Mass410.07
IUPAC Name3-(3-chlorophenyl)-5-[3-(imidazol-1-ylmethyl)indol-1-yl]-1,2-oxazole;hydrochloride
SMILESCl.Clc1cccc(-c2cc(-n3cc(Cn4ccnc4)c4ccccc43)on2)c1
InChIInChI=1S/C21H15ClN4O.ClH/c22-17-5-3-4-15(10-17)19-11-21(27-24-19)26-13-16(12-25-9-8-23-14-25)18-6-1-2-7-20(18)26;/h1-11,13-14H,12H2;1H
InChIKeyUHYFSHLXQZUUME-UHFFFAOYSA-N
XLogP5.61
TPSA48.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.29
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-5-[3-(imidazol-1-ylmethyl)indol-1-yl]-1,2-oxazole;hydrochloride?
The IUPAC name of 3-(3-chlorophenyl)-5-[3-(imidazol-1-ylmethyl)indol-1-yl]-1,2-oxazole;hydrochloride (CID 67796301) is 3-(3-chlorophenyl)-5-[3-(imidazol-1-ylmethyl)indol-1-yl]-1,2-oxazole;hydrochloride.
What is the SMILES notation for 3-(3-chlorophenyl)-5-[3-(imidazol-1-ylmethyl)indol-1-yl]-1,2-oxazole;hydrochloride?
The canonical SMILES for 3-(3-chlorophenyl)-5-[3-(imidazol-1-ylmethyl)indol-1-yl]-1,2-oxazole;hydrochloride is Cl.Clc1cccc(-c2cc(-n3cc(Cn4ccnc4)c4ccccc43)on2)c1.
What is the InChIKey of 3-(3-chlorophenyl)-5-[3-(imidazol-1-ylmethyl)indol-1-yl]-1,2-oxazole;hydrochloride?
The InChIKey is UHYFSHLXQZUUME-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClN4O.ClH/c22-17-5-3-4-15(10-17)19-11-21(27-24-19)26-13-16(12-25-9-8-23-14-25)18-6-1-2-7-20(18)26;/h1-11,13-14H,12H2;1H.
What are the key properties of 3-(3-chlorophenyl)-5-[3-(imidazol-1-ylmethyl)indol-1-yl]-1,2-oxazole;hydrochloride?
3-(3-chlorophenyl)-5-[3-(imidazol-1-ylmethyl)indol-1-yl]-1,2-oxazole;hydrochloride has a molecular weight of 411.29 g/mol, XLogP of 5.61, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)-5-[3-(imidazol-1-ylmethyl)indol-1-yl]-1,2-oxazole;hydrochloride is sourced from PubChem (CID 67796301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).