methyl 7-(3,5-dimethyl-1,2-oxazol-4-yl)-8-fluoro-5H-pyrido[3,2-b]indole-3-carboxylate

C18H14FN3O3 — CID 122688371

IUPACmethyl 7-(3,5-dimethyl-1,2-oxazol-4-yl)-8-fluoro-5H-pyrido[3,2-b]indole-3-carboxylate
SMILESCOC(=O)c1cnc2c(c1)[nH]c1cc(-c3c(C)noc3C)c(F)cc12
InChIInChI=1S/C18H14FN3O3/c1-8-16(9(2)25-22-8)11-6-14-12(5-13(11)19)17-15(21-14)4-10(7-20-17)18(23)24-3/h4-7,21H,1-3H3
InChIKeyVBNGAAPBMPJHFI-UHFFFAOYSA-N
MW339.33 g/mol
LogP3.91
Rot. Bonds2

About methyl 7-(3,5-dimethyl-1,2-oxazol-4-yl)-8-fluoro-5H-pyrido[3,2-b]indole-3-carboxylate

methyl 7-(3,5-dimethyl-1,2-oxazol-4-yl)-8-fluoro-5H-pyrido[3,2-b]indole-3-carboxylate (PubChem CID 122688371) has the molecular formula C18H14FN3O3 and a molecular weight of 339.33 g/mol. Its IUPAC name is methyl 7-(3,5-dimethyl-1,2-oxazol-4-yl)-8-fluoro-5H-pyrido[3,2-b]indole-3-carboxylate.

Molecular Properties

Compound Namemethyl 7-(3,5-dimethyl-1,2-oxazol-4-yl)-8-fluoro-5H-pyrido[3,2-b]indole-3-carboxylate
PubChem CID122688371
Molecular FormulaC18H14FN3O3
Molecular Weight339.33 g/mol
Exact Mass339.10
IUPAC Namemethyl 7-(3,5-dimethyl-1,2-oxazol-4-yl)-8-fluoro-5H-pyrido[3,2-b]indole-3-carboxylate
SMILESCOC(=O)c1cnc2c(c1)[nH]c1cc(-c3c(C)noc3C)c(F)cc12
InChIInChI=1S/C18H14FN3O3/c1-8-16(9(2)25-22-8)11-6-14-12(5-13(11)19)17-15(21-14)4-10(7-20-17)18(23)24-3/h4-7,21H,1-3H3
InChIKeyVBNGAAPBMPJHFI-UHFFFAOYSA-N
XLogP3.91
TPSA81.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.33
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 7-(3,5-dimethyl-1,2-oxazol-4-yl)-8-fluoro-5H-pyrido[3,2-b]indole-3-carboxylate with MolForge

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Related Compounds

Plx-51107
CID 90448953
4-[1-(3,5-dimethyl-1,2-oxazol-4-yl)-8-methoxy-5H-pyrido[4,3-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole
CID 78322398
4-(8-methoxy-5H-pyrido[4,3-b]indol-7-yl)-3,5-dimethylisoxazole
CID 90388552
3,5-Dimethyl-4-[1-(pyridin-2-ylmethyl)indol-6-yl]-1,2-oxazole
CID 168279632
US10683290, Example 17
CID 122688389
7-(3,5-Dimethyl-1,2-oxazol-4-yl)-4-(2-fluoroanilino)quinoline-3-carboxylic acid
CID 71450297
N-(3,4-Difluorobenzyl)-6-(3,5-dimethylisoxazol-4-yl)-2-isopropyl-1-(pyridin-2-ylmethyl)-1H-indole-3-carboxamide
CID 59762407
4-[1-[(4,4-Difluorocyclohexyl)methyl]-6-(3,5-dimethylisoxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]benzoic acid
CID 90426474
Methyl 4-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethylisoxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]benzoate
CID 90426936
4-[1-[(4,4-Difluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-isoxazole
CID 118059878
US10112941, Example 25
CID 118196372
US10112941, Example 343
CID 118196378

Frequently Asked Questions

What is the IUPAC name of methyl 7-(3,5-dimethyl-1,2-oxazol-4-yl)-8-fluoro-5H-pyrido[3,2-b]indole-3-carboxylate?
The IUPAC name of methyl 7-(3,5-dimethyl-1,2-oxazol-4-yl)-8-fluoro-5H-pyrido[3,2-b]indole-3-carboxylate (CID 122688371) is methyl 7-(3,5-dimethyl-1,2-oxazol-4-yl)-8-fluoro-5H-pyrido[3,2-b]indole-3-carboxylate.
What is the SMILES notation for methyl 7-(3,5-dimethyl-1,2-oxazol-4-yl)-8-fluoro-5H-pyrido[3,2-b]indole-3-carboxylate?
The canonical SMILES for methyl 7-(3,5-dimethyl-1,2-oxazol-4-yl)-8-fluoro-5H-pyrido[3,2-b]indole-3-carboxylate is COC(=O)c1cnc2c(c1)[nH]c1cc(-c3c(C)noc3C)c(F)cc12.
What is the InChIKey of methyl 7-(3,5-dimethyl-1,2-oxazol-4-yl)-8-fluoro-5H-pyrido[3,2-b]indole-3-carboxylate?
The InChIKey is VBNGAAPBMPJHFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14FN3O3/c1-8-16(9(2)25-22-8)11-6-14-12(5-13(11)19)17-15(21-14)4-10(7-20-17)18(23)24-3/h4-7,21H,1-3H3.
What are the key properties of methyl 7-(3,5-dimethyl-1,2-oxazol-4-yl)-8-fluoro-5H-pyrido[3,2-b]indole-3-carboxylate?
methyl 7-(3,5-dimethyl-1,2-oxazol-4-yl)-8-fluoro-5H-pyrido[3,2-b]indole-3-carboxylate has a molecular weight of 339.33 g/mol, XLogP of 3.91, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-(3,5-dimethyl-1,2-oxazol-4-yl)-8-fluoro-5H-pyrido[3,2-b]indole-3-carboxylate is sourced from PubChem (CID 122688371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).