4-[1-(2-chlorophenyl)-8-methoxy-5H-pyrido[4,3-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole

C23H18ClN3O2 — CID 78322718

IUPAC4-[1-(2-chlorophenyl)-8-methoxy-5H-pyrido[4,3-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole
SMILESCOc1cc2c(cc1-c1c(C)noc1C)[nH]c1ccnc(-c3ccccc3Cl)c12
InChIInChI=1S/C23H18ClN3O2/c1-12-21(13(2)29-27-12)16-10-19-15(11-20(16)28-3)22-18(26-19)8-9-25-23(22)14-6-4-5-7-17(14)24/h4-11,26H,1-3H3
InChIKeyJNEJGGKMCQCQQF-UHFFFAOYSA-N
MW403.87 g/mol
LogP6.32
Rot. Bonds3

About 4-[1-(2-chlorophenyl)-8-methoxy-5H-pyrido[4,3-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole

4-[1-(2-chlorophenyl)-8-methoxy-5H-pyrido[4,3-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole (PubChem CID 78322718) has the molecular formula C23H18ClN3O2 and a molecular weight of 403.87 g/mol. Its IUPAC name is 4-[1-(2-chlorophenyl)-8-methoxy-5H-pyrido[4,3-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole.

Molecular Properties

Compound Name4-[1-(2-chlorophenyl)-8-methoxy-5H-pyrido[4,3-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole
PubChem CID78322718
Molecular FormulaC23H18ClN3O2
Molecular Weight403.87 g/mol
Exact Mass403.11
IUPAC Name4-[1-(2-chlorophenyl)-8-methoxy-5H-pyrido[4,3-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole
SMILESCOc1cc2c(cc1-c1c(C)noc1C)[nH]c1ccnc(-c3ccccc3Cl)c12
InChIInChI=1S/C23H18ClN3O2/c1-12-21(13(2)29-27-12)16-10-19-15(11-20(16)28-3)22-18(26-19)8-9-25-23(22)14-6-4-5-7-17(14)24/h4-11,26H,1-3H3
InChIKeyJNEJGGKMCQCQQF-UHFFFAOYSA-N
XLogP6.32
TPSA63.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.87
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(2-chlorophenyl)-8-methoxy-5H-pyrido[4,3-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole?
The IUPAC name of 4-[1-(2-chlorophenyl)-8-methoxy-5H-pyrido[4,3-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole (CID 78322718) is 4-[1-(2-chlorophenyl)-8-methoxy-5H-pyrido[4,3-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole.
What is the SMILES notation for 4-[1-(2-chlorophenyl)-8-methoxy-5H-pyrido[4,3-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole?
The canonical SMILES for 4-[1-(2-chlorophenyl)-8-methoxy-5H-pyrido[4,3-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole is COc1cc2c(cc1-c1c(C)noc1C)[nH]c1ccnc(-c3ccccc3Cl)c12.
What is the InChIKey of 4-[1-(2-chlorophenyl)-8-methoxy-5H-pyrido[4,3-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole?
The InChIKey is JNEJGGKMCQCQQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClN3O2/c1-12-21(13(2)29-27-12)16-10-19-15(11-20(16)28-3)22-18(26-19)8-9-25-23(22)14-6-4-5-7-17(14)24/h4-11,26H,1-3H3.
What are the key properties of 4-[1-(2-chlorophenyl)-8-methoxy-5H-pyrido[4,3-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole?
4-[1-(2-chlorophenyl)-8-methoxy-5H-pyrido[4,3-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole has a molecular weight of 403.87 g/mol, XLogP of 6.32, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2-chlorophenyl)-8-methoxy-5H-pyrido[4,3-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole is sourced from PubChem (CID 78322718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).