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

C29H23N3O2 — CID 78323024

IUPAC4-[8-methoxy-1-(4-phenylphenyl)-5H-pyrido[4,3-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole
SMILESCOc1cc2c(cc1-c1c(C)noc1C)[nH]c1ccnc(-c3ccc(-c4ccccc4)cc3)c12
InChIInChI=1S/C29H23N3O2/c1-17-27(18(2)34-32-17)23-15-25-22(16-26(23)33-3)28-24(31-25)13-14-30-29(28)21-11-9-20(10-12-21)19-7-5-4-6-8-19/h4-16,31H,1-3H3
InChIKeyNNBADCFEVPUOHE-UHFFFAOYSA-N
MW445.52 g/mol
LogP7.33
Rot. Bonds4

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

4-[8-methoxy-1-(4-phenylphenyl)-5H-pyrido[4,3-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole (PubChem CID 78323024) has the molecular formula C29H23N3O2 and a molecular weight of 445.52 g/mol. Its IUPAC name is 4-[8-methoxy-1-(4-phenylphenyl)-5H-pyrido[4,3-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole.

Molecular Properties

Compound Name4-[8-methoxy-1-(4-phenylphenyl)-5H-pyrido[4,3-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole
PubChem CID78323024
Molecular FormulaC29H23N3O2
Molecular Weight445.52 g/mol
Exact Mass445.18
IUPAC Name4-[8-methoxy-1-(4-phenylphenyl)-5H-pyrido[4,3-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole
SMILESCOc1cc2c(cc1-c1c(C)noc1C)[nH]c1ccnc(-c3ccc(-c4ccccc4)cc3)c12
InChIInChI=1S/C29H23N3O2/c1-17-27(18(2)34-32-17)23-15-25-22(16-26(23)33-3)28-24(31-25)13-14-30-29(28)21-11-9-20(10-12-21)19-7-5-4-6-8-19/h4-16,31H,1-3H3
InChIKeyNNBADCFEVPUOHE-UHFFFAOYSA-N
XLogP7.33
TPSA63.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.52
LogP ≤ 57.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[8-methoxy-1-(4-phenylphenyl)-5H-pyrido[4,3-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole?
The IUPAC name of 4-[8-methoxy-1-(4-phenylphenyl)-5H-pyrido[4,3-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole (CID 78323024) is 4-[8-methoxy-1-(4-phenylphenyl)-5H-pyrido[4,3-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole.
What is the SMILES notation for 4-[8-methoxy-1-(4-phenylphenyl)-5H-pyrido[4,3-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole?
The canonical SMILES for 4-[8-methoxy-1-(4-phenylphenyl)-5H-pyrido[4,3-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole is COc1cc2c(cc1-c1c(C)noc1C)[nH]c1ccnc(-c3ccc(-c4ccccc4)cc3)c12.
What is the InChIKey of 4-[8-methoxy-1-(4-phenylphenyl)-5H-pyrido[4,3-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole?
The InChIKey is NNBADCFEVPUOHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23N3O2/c1-17-27(18(2)34-32-17)23-15-25-22(16-26(23)33-3)28-24(31-25)13-14-30-29(28)21-11-9-20(10-12-21)19-7-5-4-6-8-19/h4-16,31H,1-3H3.
What are the key properties of 4-[8-methoxy-1-(4-phenylphenyl)-5H-pyrido[4,3-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole?
4-[8-methoxy-1-(4-phenylphenyl)-5H-pyrido[4,3-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole has a molecular weight of 445.52 g/mol, XLogP of 7.33, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-methoxy-1-(4-phenylphenyl)-5H-pyrido[4,3-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole is sourced from PubChem (CID 78323024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).