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

C23H19N3O3 — CID 23047368

IUPAC3-[4-(methoxymethyl)-5-phenylmethoxy-9H-pyrido[3,4-b]indol-3-yl]-1,2-oxazole
SMILESCOCc1c(-c2ccon2)ncc2[nH]c3cccc(OCc4ccccc4)c3c12
InChIInChI=1S/C23H19N3O3/c1-27-14-16-21-19(12-24-23(16)18-10-11-29-26-18)25-17-8-5-9-20(22(17)21)28-13-15-6-3-2-4-7-15/h2-12,25H,13-14H2,1H3
InChIKeySPJBMSLUXZDWKV-UHFFFAOYSA-N
MW385.42 g/mol
LogP5.10
Rot. Bonds6

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

3-[4-(methoxymethyl)-5-phenylmethoxy-9H-pyrido[3,4-b]indol-3-yl]-1,2-oxazole (PubChem CID 23047368) has the molecular formula C23H19N3O3 and a molecular weight of 385.42 g/mol. Its IUPAC name is 3-[4-(methoxymethyl)-5-phenylmethoxy-9H-pyrido[3,4-b]indol-3-yl]-1,2-oxazole.

Molecular Properties

Compound Name3-[4-(methoxymethyl)-5-phenylmethoxy-9H-pyrido[3,4-b]indol-3-yl]-1,2-oxazole
PubChem CID23047368
Molecular FormulaC23H19N3O3
Molecular Weight385.42 g/mol
Exact Mass385.14
IUPAC Name3-[4-(methoxymethyl)-5-phenylmethoxy-9H-pyrido[3,4-b]indol-3-yl]-1,2-oxazole
SMILESCOCc1c(-c2ccon2)ncc2[nH]c3cccc(OCc4ccccc4)c3c12
InChIInChI=1S/C23H19N3O3/c1-27-14-16-21-19(12-24-23(16)18-10-11-29-26-18)25-17-8-5-9-20(22(17)21)28-13-15-6-3-2-4-7-15/h2-12,25H,13-14H2,1H3
InChIKeySPJBMSLUXZDWKV-UHFFFAOYSA-N
XLogP5.10
TPSA73.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.42
LogP ≤ 55.10
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-phenylmethoxy-9H-pyrido[3,4-b]indol-3-yl]-1,2-oxazole?
The IUPAC name of 3-[4-(methoxymethyl)-5-phenylmethoxy-9H-pyrido[3,4-b]indol-3-yl]-1,2-oxazole (CID 23047368) is 3-[4-(methoxymethyl)-5-phenylmethoxy-9H-pyrido[3,4-b]indol-3-yl]-1,2-oxazole.
What is the SMILES notation for 3-[4-(methoxymethyl)-5-phenylmethoxy-9H-pyrido[3,4-b]indol-3-yl]-1,2-oxazole?
The canonical SMILES for 3-[4-(methoxymethyl)-5-phenylmethoxy-9H-pyrido[3,4-b]indol-3-yl]-1,2-oxazole is COCc1c(-c2ccon2)ncc2[nH]c3cccc(OCc4ccccc4)c3c12.
What is the InChIKey of 3-[4-(methoxymethyl)-5-phenylmethoxy-9H-pyrido[3,4-b]indol-3-yl]-1,2-oxazole?
The InChIKey is SPJBMSLUXZDWKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O3/c1-27-14-16-21-19(12-24-23(16)18-10-11-29-26-18)25-17-8-5-9-20(22(17)21)28-13-15-6-3-2-4-7-15/h2-12,25H,13-14H2,1H3.
What are the key properties of 3-[4-(methoxymethyl)-5-phenylmethoxy-9H-pyrido[3,4-b]indol-3-yl]-1,2-oxazole?
3-[4-(methoxymethyl)-5-phenylmethoxy-9H-pyrido[3,4-b]indol-3-yl]-1,2-oxazole has a molecular weight of 385.42 g/mol, XLogP of 5.10, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(methoxymethyl)-5-phenylmethoxy-9H-pyrido[3,4-b]indol-3-yl]-1,2-oxazole is sourced from PubChem (CID 23047368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).