methyl 3-[3-(3-fluorophenyl)-5-propan-2-yl-1,2-oxazole-4-carbonyl]-1H-indole-6-carboxylate

C23H19FN2O4 — CID 69111314

IUPACmethyl 3-[3-(3-fluorophenyl)-5-propan-2-yl-1,2-oxazole-4-carbonyl]-1H-indole-6-carboxylate
SMILESCOC(=O)c1ccc2c(C(=O)c3c(-c4cccc(F)c4)noc3C(C)C)c[nH]c2c1
InChIInChI=1S/C23H19FN2O4/c1-12(2)22-19(20(26-30-22)13-5-4-6-15(24)9-13)21(27)17-11-25-18-10-14(23(28)29-3)7-8-16(17)18/h4-12,25H,1-3H3
InChIKeyNTDPLWNWEIRIQQ-UHFFFAOYSA-N
MW406.41 g/mol
LogP5.10
Rot. Bonds5

About methyl 3-[3-(3-fluorophenyl)-5-propan-2-yl-1,2-oxazole-4-carbonyl]-1H-indole-6-carboxylate

methyl 3-[3-(3-fluorophenyl)-5-propan-2-yl-1,2-oxazole-4-carbonyl]-1H-indole-6-carboxylate (PubChem CID 69111314) has the molecular formula C23H19FN2O4 and a molecular weight of 406.41 g/mol. Its IUPAC name is methyl 3-[3-(3-fluorophenyl)-5-propan-2-yl-1,2-oxazole-4-carbonyl]-1H-indole-6-carboxylate.

Molecular Properties

Compound Namemethyl 3-[3-(3-fluorophenyl)-5-propan-2-yl-1,2-oxazole-4-carbonyl]-1H-indole-6-carboxylate
PubChem CID69111314
Molecular FormulaC23H19FN2O4
Molecular Weight406.41 g/mol
Exact Mass406.13
IUPAC Namemethyl 3-[3-(3-fluorophenyl)-5-propan-2-yl-1,2-oxazole-4-carbonyl]-1H-indole-6-carboxylate
SMILESCOC(=O)c1ccc2c(C(=O)c3c(-c4cccc(F)c4)noc3C(C)C)c[nH]c2c1
InChIInChI=1S/C23H19FN2O4/c1-12(2)22-19(20(26-30-22)13-5-4-6-15(24)9-13)21(27)17-11-25-18-10-14(23(28)29-3)7-8-16(17)18/h4-12,25H,1-3H3
InChIKeyNTDPLWNWEIRIQQ-UHFFFAOYSA-N
XLogP5.10
TPSA85.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.41
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-(3-fluorophenyl)-5-propan-2-yl-1,2-oxazole-4-carbonyl]-1H-indole-6-carboxylate?
The IUPAC name of methyl 3-[3-(3-fluorophenyl)-5-propan-2-yl-1,2-oxazole-4-carbonyl]-1H-indole-6-carboxylate (CID 69111314) is methyl 3-[3-(3-fluorophenyl)-5-propan-2-yl-1,2-oxazole-4-carbonyl]-1H-indole-6-carboxylate.
What is the SMILES notation for methyl 3-[3-(3-fluorophenyl)-5-propan-2-yl-1,2-oxazole-4-carbonyl]-1H-indole-6-carboxylate?
The canonical SMILES for methyl 3-[3-(3-fluorophenyl)-5-propan-2-yl-1,2-oxazole-4-carbonyl]-1H-indole-6-carboxylate is COC(=O)c1ccc2c(C(=O)c3c(-c4cccc(F)c4)noc3C(C)C)c[nH]c2c1.
What is the InChIKey of methyl 3-[3-(3-fluorophenyl)-5-propan-2-yl-1,2-oxazole-4-carbonyl]-1H-indole-6-carboxylate?
The InChIKey is NTDPLWNWEIRIQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN2O4/c1-12(2)22-19(20(26-30-22)13-5-4-6-15(24)9-13)21(27)17-11-25-18-10-14(23(28)29-3)7-8-16(17)18/h4-12,25H,1-3H3.
What are the key properties of methyl 3-[3-(3-fluorophenyl)-5-propan-2-yl-1,2-oxazole-4-carbonyl]-1H-indole-6-carboxylate?
methyl 3-[3-(3-fluorophenyl)-5-propan-2-yl-1,2-oxazole-4-carbonyl]-1H-indole-6-carboxylate has a molecular weight of 406.41 g/mol, XLogP of 5.10, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-(3-fluorophenyl)-5-propan-2-yl-1,2-oxazole-4-carbonyl]-1H-indole-6-carboxylate is sourced from PubChem (CID 69111314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).