propan-2-yl 2-bromo-6-methyl-5-[1-(4-pyrrolidin-1-ylpiperidin-1-yl)ethenyl]indolizine-7-carboxylate

C24H32BrN3O2 — CID 138733675

IUPACpropan-2-yl 2-bromo-6-methyl-5-[1-(4-pyrrolidin-1-ylpiperidin-1-yl)ethenyl]indolizine-7-carboxylate
SMILESC=C(c1c(C)c(C(=O)OC(C)C)cc2cc(Br)cn12)N1CCC(N2CCCC2)CC1
InChIInChI=1S/C24H32BrN3O2/c1-16(2)30-24(29)22-14-21-13-19(25)15-28(21)23(17(22)3)18(4)26-11-7-20(8-12-26)27-9-5-6-10-27/h13-16,20H,4-12H2,1-3H3
InChIKeyYLMOHTIAIGEPFY-UHFFFAOYSA-N
MW474.44 g/mol
LogP5.11
Rot. Bonds5

About propan-2-yl 2-bromo-6-methyl-5-[1-(4-pyrrolidin-1-ylpiperidin-1-yl)ethenyl]indolizine-7-carboxylate

propan-2-yl 2-bromo-6-methyl-5-[1-(4-pyrrolidin-1-ylpiperidin-1-yl)ethenyl]indolizine-7-carboxylate (PubChem CID 138733675) has the molecular formula C24H32BrN3O2 and a molecular weight of 474.44 g/mol. Its IUPAC name is propan-2-yl 2-bromo-6-methyl-5-[1-(4-pyrrolidin-1-ylpiperidin-1-yl)ethenyl]indolizine-7-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 2-bromo-6-methyl-5-[1-(4-pyrrolidin-1-ylpiperidin-1-yl)ethenyl]indolizine-7-carboxylate
PubChem CID138733675
Molecular FormulaC24H32BrN3O2
Molecular Weight474.44 g/mol
Exact Mass473.17
IUPAC Namepropan-2-yl 2-bromo-6-methyl-5-[1-(4-pyrrolidin-1-ylpiperidin-1-yl)ethenyl]indolizine-7-carboxylate
SMILESC=C(c1c(C)c(C(=O)OC(C)C)cc2cc(Br)cn12)N1CCC(N2CCCC2)CC1
InChIInChI=1S/C24H32BrN3O2/c1-16(2)30-24(29)22-14-21-13-19(25)15-28(21)23(17(22)3)18(4)26-11-7-20(8-12-26)27-9-5-6-10-27/h13-16,20H,4-12H2,1-3H3
InChIKeyYLMOHTIAIGEPFY-UHFFFAOYSA-N
XLogP5.11
TPSA37.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.44
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-bromo-6-methyl-5-[1-(4-pyrrolidin-1-ylpiperidin-1-yl)ethenyl]indolizine-7-carboxylate?
The IUPAC name of propan-2-yl 2-bromo-6-methyl-5-[1-(4-pyrrolidin-1-ylpiperidin-1-yl)ethenyl]indolizine-7-carboxylate (CID 138733675) is propan-2-yl 2-bromo-6-methyl-5-[1-(4-pyrrolidin-1-ylpiperidin-1-yl)ethenyl]indolizine-7-carboxylate.
What is the SMILES notation for propan-2-yl 2-bromo-6-methyl-5-[1-(4-pyrrolidin-1-ylpiperidin-1-yl)ethenyl]indolizine-7-carboxylate?
The canonical SMILES for propan-2-yl 2-bromo-6-methyl-5-[1-(4-pyrrolidin-1-ylpiperidin-1-yl)ethenyl]indolizine-7-carboxylate is C=C(c1c(C)c(C(=O)OC(C)C)cc2cc(Br)cn12)N1CCC(N2CCCC2)CC1.
What is the InChIKey of propan-2-yl 2-bromo-6-methyl-5-[1-(4-pyrrolidin-1-ylpiperidin-1-yl)ethenyl]indolizine-7-carboxylate?
The InChIKey is YLMOHTIAIGEPFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32BrN3O2/c1-16(2)30-24(29)22-14-21-13-19(25)15-28(21)23(17(22)3)18(4)26-11-7-20(8-12-26)27-9-5-6-10-27/h13-16,20H,4-12H2,1-3H3.
What are the key properties of propan-2-yl 2-bromo-6-methyl-5-[1-(4-pyrrolidin-1-ylpiperidin-1-yl)ethenyl]indolizine-7-carboxylate?
propan-2-yl 2-bromo-6-methyl-5-[1-(4-pyrrolidin-1-ylpiperidin-1-yl)ethenyl]indolizine-7-carboxylate has a molecular weight of 474.44 g/mol, XLogP of 5.11, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-bromo-6-methyl-5-[1-(4-pyrrolidin-1-ylpiperidin-1-yl)ethenyl]indolizine-7-carboxylate is sourced from PubChem (CID 138733675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).