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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Related Compounds

propan-2-yl 2-bromo-5-[1-(4-cyanopiperidin-1-yl)ethenyl]-6-methylindolizine-7-carboxylate
CID 138733582
propan-2-yl 5-[1-[4-(dimethylamino)piperidin-1-yl]ethenyl]-6-methyl-2-pyridin-4-ylindolizine-7-carboxylate
CID 139312187
propan-2-yl 2-bromo-5-[1-(4-methoxypiperidin-1-yl)ethyl]-6-methylindolizine-7-carboxylate
CID 134340523
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CID 138733398
propan-2-yl 6-methyl-5-[1-(4-methylpiperidin-1-yl)ethenyl]-1-phenylindolizine-7-carboxylate
CID 163973023
propan-2-yl 2-bromo-6-methyl-5-[1-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethyl]indolizine-7-carboxylate
CID 138733766
1-(5-acetyl-2-bromo-6-methylindolizin-7-yl)ethanone
CID 142300898
propan-2-yl 6-methyl-5-(1-morpholin-4-ylethenyl)-1-(1H-pyrazol-4-yl)indolizine-7-carboxylate
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CID 157059531
CID 157059531
propan-2-yl 4-bromo-2-[(cyclopropylmethylamino)methyl]benzoate
CID 69074587
ethyl 4-[1-(2-amino-5-bromobenzoyl)piperidin-4-yl]-1,4-diazepane-1-carboxylate
CID 171665879
2-amino-1-(4-pyrrolidin-1-ylpiperidin-1-yl)propan-1-one
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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).