ethyl 3-(4-fluorophenyl)-7-[[4-(2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxylate

C24H25FN4O3 — CID 71173938

IUPACethyl 3-(4-fluorophenyl)-7-[[4-(2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxylate
SMILESCCOC(=O)c1cc2cc(Cn3cc(C(C)(O)CC)nn3)ccn2c1-c1ccc(F)cc1
InChIInChI=1S/C24H25FN4O3/c1-4-24(3,31)21-15-28(27-26-21)14-16-10-11-29-19(12-16)13-20(23(30)32-5-2)22(29)17-6-8-18(25)9-7-17/h6-13,15,31H,4-5,14H2,1-3H3
InChIKeyYURYQYZDGBAHQP-UHFFFAOYSA-N
MW436.49 g/mol
LogP4.18
Rot. Bonds7

About ethyl 3-(4-fluorophenyl)-7-[[4-(2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxylate

ethyl 3-(4-fluorophenyl)-7-[[4-(2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxylate (PubChem CID 71173938) has the molecular formula C24H25FN4O3 and a molecular weight of 436.49 g/mol. Its IUPAC name is ethyl 3-(4-fluorophenyl)-7-[[4-(2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-(4-fluorophenyl)-7-[[4-(2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxylate
PubChem CID71173938
Molecular FormulaC24H25FN4O3
Molecular Weight436.49 g/mol
Exact Mass436.19
IUPAC Nameethyl 3-(4-fluorophenyl)-7-[[4-(2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxylate
SMILESCCOC(=O)c1cc2cc(Cn3cc(C(C)(O)CC)nn3)ccn2c1-c1ccc(F)cc1
InChIInChI=1S/C24H25FN4O3/c1-4-24(3,31)21-15-28(27-26-21)14-16-10-11-29-19(12-16)13-20(23(30)32-5-2)22(29)17-6-8-18(25)9-7-17/h6-13,15,31H,4-5,14H2,1-3H3
InChIKeyYURYQYZDGBAHQP-UHFFFAOYSA-N
XLogP4.18
TPSA81.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.49
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-fluorophenyl)-7-[[4-(2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxylate?
The IUPAC name of ethyl 3-(4-fluorophenyl)-7-[[4-(2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxylate (CID 71173938) is ethyl 3-(4-fluorophenyl)-7-[[4-(2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxylate.
What is the SMILES notation for ethyl 3-(4-fluorophenyl)-7-[[4-(2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxylate?
The canonical SMILES for ethyl 3-(4-fluorophenyl)-7-[[4-(2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxylate is CCOC(=O)c1cc2cc(Cn3cc(C(C)(O)CC)nn3)ccn2c1-c1ccc(F)cc1.
What is the InChIKey of ethyl 3-(4-fluorophenyl)-7-[[4-(2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxylate?
The InChIKey is YURYQYZDGBAHQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN4O3/c1-4-24(3,31)21-15-28(27-26-21)14-16-10-11-29-19(12-16)13-20(23(30)32-5-2)22(29)17-6-8-18(25)9-7-17/h6-13,15,31H,4-5,14H2,1-3H3.
What are the key properties of ethyl 3-(4-fluorophenyl)-7-[[4-(2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxylate?
ethyl 3-(4-fluorophenyl)-7-[[4-(2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxylate has a molecular weight of 436.49 g/mol, XLogP of 4.18, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-fluorophenyl)-7-[[4-(2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxylate is sourced from PubChem (CID 71173938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).