3-[4-(methoxymethyl)-5-phenoxy-9H-pyrido[3,4-b]indol-3-yl]-1,2-oxazole

C22H17N3O3 — CID 23047366

IUPAC3-[4-(methoxymethyl)-5-phenoxy-9H-pyrido[3,4-b]indol-3-yl]-1,2-oxazole
SMILESCOCc1c(-c2ccon2)ncc2[nH]c3cccc(Oc4ccccc4)c3c12
InChIInChI=1S/C22H17N3O3/c1-26-13-15-20-18(12-23-22(15)17-10-11-27-25-17)24-16-8-5-9-19(21(16)20)28-14-6-3-2-4-7-14/h2-12,24H,13H2,1H3
InChIKeyRCUHPXDNBHPSMY-UHFFFAOYSA-N
MW371.40 g/mol
LogP5.31
Rot. Bonds5

About 3-[4-(methoxymethyl)-5-phenoxy-9H-pyrido[3,4-b]indol-3-yl]-1,2-oxazole

3-[4-(methoxymethyl)-5-phenoxy-9H-pyrido[3,4-b]indol-3-yl]-1,2-oxazole (PubChem CID 23047366) has the molecular formula C22H17N3O3 and a molecular weight of 371.40 g/mol. Its IUPAC name is 3-[4-(methoxymethyl)-5-phenoxy-9H-pyrido[3,4-b]indol-3-yl]-1,2-oxazole.

Molecular Properties

Compound Name3-[4-(methoxymethyl)-5-phenoxy-9H-pyrido[3,4-b]indol-3-yl]-1,2-oxazole
PubChem CID23047366
Molecular FormulaC22H17N3O3
Molecular Weight371.40 g/mol
Exact Mass371.13
IUPAC Name3-[4-(methoxymethyl)-5-phenoxy-9H-pyrido[3,4-b]indol-3-yl]-1,2-oxazole
SMILESCOCc1c(-c2ccon2)ncc2[nH]c3cccc(Oc4ccccc4)c3c12
InChIInChI=1S/C22H17N3O3/c1-26-13-15-20-18(12-23-22(15)17-10-11-27-25-17)24-16-8-5-9-19(21(16)20)28-14-6-3-2-4-7-14/h2-12,24H,13H2,1H3
InChIKeyRCUHPXDNBHPSMY-UHFFFAOYSA-N
XLogP5.31
TPSA73.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.40
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(methoxymethyl)-5-phenoxy-9H-pyrido[3,4-b]indol-3-yl]-1,2-oxazole?
The IUPAC name of 3-[4-(methoxymethyl)-5-phenoxy-9H-pyrido[3,4-b]indol-3-yl]-1,2-oxazole (CID 23047366) is 3-[4-(methoxymethyl)-5-phenoxy-9H-pyrido[3,4-b]indol-3-yl]-1,2-oxazole.
What is the SMILES notation for 3-[4-(methoxymethyl)-5-phenoxy-9H-pyrido[3,4-b]indol-3-yl]-1,2-oxazole?
The canonical SMILES for 3-[4-(methoxymethyl)-5-phenoxy-9H-pyrido[3,4-b]indol-3-yl]-1,2-oxazole is COCc1c(-c2ccon2)ncc2[nH]c3cccc(Oc4ccccc4)c3c12.
What is the InChIKey of 3-[4-(methoxymethyl)-5-phenoxy-9H-pyrido[3,4-b]indol-3-yl]-1,2-oxazole?
The InChIKey is RCUHPXDNBHPSMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O3/c1-26-13-15-20-18(12-23-22(15)17-10-11-27-25-17)24-16-8-5-9-19(21(16)20)28-14-6-3-2-4-7-14/h2-12,24H,13H2,1H3.
What are the key properties of 3-[4-(methoxymethyl)-5-phenoxy-9H-pyrido[3,4-b]indol-3-yl]-1,2-oxazole?
3-[4-(methoxymethyl)-5-phenoxy-9H-pyrido[3,4-b]indol-3-yl]-1,2-oxazole has a molecular weight of 371.40 g/mol, XLogP of 5.31, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(methoxymethyl)-5-phenoxy-9H-pyrido[3,4-b]indol-3-yl]-1,2-oxazole is sourced from PubChem (CID 23047366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).