propan-2-yl 2-bromo-5-[1-(4-cyanopiperidin-1-yl)ethenyl]-6-methylindolizine-7-carboxylate

C21H24BrN3O2 — CID 138733582

IUPACpropan-2-yl 2-bromo-5-[1-(4-cyanopiperidin-1-yl)ethenyl]-6-methylindolizine-7-carboxylate
SMILESC=C(c1c(C)c(C(=O)OC(C)C)cc2cc(Br)cn12)N1CCC(C#N)CC1
InChIInChI=1S/C21H24BrN3O2/c1-13(2)27-21(26)19-10-18-9-17(22)12-25(18)20(14(19)3)15(4)24-7-5-16(11-23)6-8-24/h9-10,12-13,16H,4-8H2,1-3H3
InChIKeyDEBYROATEORZAA-UHFFFAOYSA-N
MW430.35 g/mol
LogP4.78
Rot. Bonds4

About propan-2-yl 2-bromo-5-[1-(4-cyanopiperidin-1-yl)ethenyl]-6-methylindolizine-7-carboxylate

propan-2-yl 2-bromo-5-[1-(4-cyanopiperidin-1-yl)ethenyl]-6-methylindolizine-7-carboxylate (PubChem CID 138733582) has the molecular formula C21H24BrN3O2 and a molecular weight of 430.35 g/mol. Its IUPAC name is propan-2-yl 2-bromo-5-[1-(4-cyanopiperidin-1-yl)ethenyl]-6-methylindolizine-7-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 2-bromo-5-[1-(4-cyanopiperidin-1-yl)ethenyl]-6-methylindolizine-7-carboxylate
PubChem CID138733582
Molecular FormulaC21H24BrN3O2
Molecular Weight430.35 g/mol
Exact Mass429.11
IUPAC Namepropan-2-yl 2-bromo-5-[1-(4-cyanopiperidin-1-yl)ethenyl]-6-methylindolizine-7-carboxylate
SMILESC=C(c1c(C)c(C(=O)OC(C)C)cc2cc(Br)cn12)N1CCC(C#N)CC1
InChIInChI=1S/C21H24BrN3O2/c1-13(2)27-21(26)19-10-18-9-17(22)12-25(18)20(14(19)3)15(4)24-7-5-16(11-23)6-8-24/h9-10,12-13,16H,4-8H2,1-3H3
InChIKeyDEBYROATEORZAA-UHFFFAOYSA-N
XLogP4.78
TPSA57.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.35
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

propan-2-yl 2-bromo-6-methyl-5-[1-(4-pyrrolidin-1-ylpiperidin-1-yl)ethenyl]indolizine-7-carboxylate
CID 138733675
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
propan-2-yl 2-bromo-6-methyl-5-[1-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethyl]indolizine-7-carboxylate
CID 138733766
propan-2-yl 2-bromo-6-methyl-5-(1-pyrrol-1-ylethyl)indolizine-7-carboxylate
CID 138733367
propan-2-yl 1-bromo-6-methyl-5-(1-piperazin-1-ylethenyl)indolizine-7-carboxylate
CID 138733398
propan-2-yl 6-methyl-5-[1-(4-methylpiperidin-1-yl)ethenyl]-1-phenylindolizine-7-carboxylate
CID 163973023
1-(5-acetyl-2-bromo-6-methylindolizin-7-yl)ethanone
CID 142300898
propan-2-yl 5-[1-[4-[[5-[5-[1-[4-(dimethylamino)piperidin-1-yl]ethenyl]-6-methyl-7-propan-2-yloxycarbonylindolizin-2-yl]-3-pyridinyl]methyl-methylamino]piperidin-1-yl]ethyl]-6-methyl-2-pyridin-3-ylindolizine-7-carboxylate
CID 139311085
CID 157059531
CID 157059531
ethane;1-[6-methyl-5-(1-morpholin-4-ylethenyl)-2-prop-1-en-2-ylindolizin-7-yl]ethanone
CID 142300590
CID 159982717
CID 159982717

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-bromo-5-[1-(4-cyanopiperidin-1-yl)ethenyl]-6-methylindolizine-7-carboxylate?
The IUPAC name of propan-2-yl 2-bromo-5-[1-(4-cyanopiperidin-1-yl)ethenyl]-6-methylindolizine-7-carboxylate (CID 138733582) is propan-2-yl 2-bromo-5-[1-(4-cyanopiperidin-1-yl)ethenyl]-6-methylindolizine-7-carboxylate.
What is the SMILES notation for propan-2-yl 2-bromo-5-[1-(4-cyanopiperidin-1-yl)ethenyl]-6-methylindolizine-7-carboxylate?
The canonical SMILES for propan-2-yl 2-bromo-5-[1-(4-cyanopiperidin-1-yl)ethenyl]-6-methylindolizine-7-carboxylate is C=C(c1c(C)c(C(=O)OC(C)C)cc2cc(Br)cn12)N1CCC(C#N)CC1.
What is the InChIKey of propan-2-yl 2-bromo-5-[1-(4-cyanopiperidin-1-yl)ethenyl]-6-methylindolizine-7-carboxylate?
The InChIKey is DEBYROATEORZAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrN3O2/c1-13(2)27-21(26)19-10-18-9-17(22)12-25(18)20(14(19)3)15(4)24-7-5-16(11-23)6-8-24/h9-10,12-13,16H,4-8H2,1-3H3.
What are the key properties of propan-2-yl 2-bromo-5-[1-(4-cyanopiperidin-1-yl)ethenyl]-6-methylindolizine-7-carboxylate?
propan-2-yl 2-bromo-5-[1-(4-cyanopiperidin-1-yl)ethenyl]-6-methylindolizine-7-carboxylate has a molecular weight of 430.35 g/mol, XLogP of 4.78, 4 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-5-[1-(4-cyanopiperidin-1-yl)ethenyl]-6-methylindolizine-7-carboxylate is sourced from PubChem (CID 138733582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).