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

C22H16ClN3O2 — CID 90395758

IUPAC4-(1-chloro-8-methoxy-5H-pyrido[4,3-b]indol-7-yl)-3-methyl-5-phenyl-1,2-oxazole
SMILESCOc1cc2c(cc1-c1c(C)noc1-c1ccccc1)[nH]c1ccnc(Cl)c12
InChIInChI=1S/C22H16ClN3O2/c1-12-19(21(28-26-12)13-6-4-3-5-7-13)15-10-17-14(11-18(15)27-2)20-16(25-17)8-9-24-22(20)23/h3-11,25H,1-2H3
InChIKeyZNSLXIRTXSYRBI-UHFFFAOYSA-N
MW389.84 g/mol
LogP6.01
Rot. Bonds3

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

4-(1-chloro-8-methoxy-5H-pyrido[4,3-b]indol-7-yl)-3-methyl-5-phenyl-1,2-oxazole (PubChem CID 90395758) has the molecular formula C22H16ClN3O2 and a molecular weight of 389.84 g/mol. Its IUPAC name is 4-(1-chloro-8-methoxy-5H-pyrido[4,3-b]indol-7-yl)-3-methyl-5-phenyl-1,2-oxazole.

Molecular Properties

Compound Name4-(1-chloro-8-methoxy-5H-pyrido[4,3-b]indol-7-yl)-3-methyl-5-phenyl-1,2-oxazole
PubChem CID90395758
Molecular FormulaC22H16ClN3O2
Molecular Weight389.84 g/mol
Exact Mass389.09
IUPAC Name4-(1-chloro-8-methoxy-5H-pyrido[4,3-b]indol-7-yl)-3-methyl-5-phenyl-1,2-oxazole
SMILESCOc1cc2c(cc1-c1c(C)noc1-c1ccccc1)[nH]c1ccnc(Cl)c12
InChIInChI=1S/C22H16ClN3O2/c1-12-19(21(28-26-12)13-6-4-3-5-7-13)15-10-17-14(11-18(15)27-2)20-16(25-17)8-9-24-22(20)23/h3-11,25H,1-2H3
InChIKeyZNSLXIRTXSYRBI-UHFFFAOYSA-N
XLogP6.01
TPSA63.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.84
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(1-chloro-8-methoxy-5H-pyrido[4,3-b]indol-7-yl)-3-methyl-5-phenyl-1,2-oxazole?
The IUPAC name of 4-(1-chloro-8-methoxy-5H-pyrido[4,3-b]indol-7-yl)-3-methyl-5-phenyl-1,2-oxazole (CID 90395758) is 4-(1-chloro-8-methoxy-5H-pyrido[4,3-b]indol-7-yl)-3-methyl-5-phenyl-1,2-oxazole.
What is the SMILES notation for 4-(1-chloro-8-methoxy-5H-pyrido[4,3-b]indol-7-yl)-3-methyl-5-phenyl-1,2-oxazole?
The canonical SMILES for 4-(1-chloro-8-methoxy-5H-pyrido[4,3-b]indol-7-yl)-3-methyl-5-phenyl-1,2-oxazole is COc1cc2c(cc1-c1c(C)noc1-c1ccccc1)[nH]c1ccnc(Cl)c12.
What is the InChIKey of 4-(1-chloro-8-methoxy-5H-pyrido[4,3-b]indol-7-yl)-3-methyl-5-phenyl-1,2-oxazole?
The InChIKey is ZNSLXIRTXSYRBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClN3O2/c1-12-19(21(28-26-12)13-6-4-3-5-7-13)15-10-17-14(11-18(15)27-2)20-16(25-17)8-9-24-22(20)23/h3-11,25H,1-2H3.
What are the key properties of 4-(1-chloro-8-methoxy-5H-pyrido[4,3-b]indol-7-yl)-3-methyl-5-phenyl-1,2-oxazole?
4-(1-chloro-8-methoxy-5H-pyrido[4,3-b]indol-7-yl)-3-methyl-5-phenyl-1,2-oxazole has a molecular weight of 389.84 g/mol, XLogP of 6.01, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-chloro-8-methoxy-5H-pyrido[4,3-b]indol-7-yl)-3-methyl-5-phenyl-1,2-oxazole is sourced from PubChem (CID 90395758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).