ethyl 2-bromo-6-methyl-5-[1-[4-(2,3,3-trifluoropropyl)piperazin-1-yl]ethyl]indolizine-7-carboxylate

C21H27BrF3N3O2 — CID 175336984

IUPACethyl 2-bromo-6-methyl-5-[1-[4-(2,3,3-trifluoropropyl)piperazin-1-yl]ethyl]indolizine-7-carboxylate
SMILESCCOC(=O)c1cc2cc(Br)cn2c(C(C)N2CCN(CC(F)C(F)F)CC2)c1C
InChIInChI=1S/C21H27BrF3N3O2/c1-4-30-21(29)17-10-16-9-15(22)11-28(16)19(13(17)2)14(3)27-7-5-26(6-8-27)12-18(23)20(24)25/h9-11,14,18,20H,4-8,12H2,1-3H3
InChIKeyPGZSIGSUXPGBCG-UHFFFAOYSA-N
MW490.36 g/mol
LogP4.47
Rot. Bonds7

About ethyl 2-bromo-6-methyl-5-[1-[4-(2,3,3-trifluoropropyl)piperazin-1-yl]ethyl]indolizine-7-carboxylate

ethyl 2-bromo-6-methyl-5-[1-[4-(2,3,3-trifluoropropyl)piperazin-1-yl]ethyl]indolizine-7-carboxylate (PubChem CID 175336984) has the molecular formula C21H27BrF3N3O2 and a molecular weight of 490.36 g/mol. Its IUPAC name is ethyl 2-bromo-6-methyl-5-[1-[4-(2,3,3-trifluoropropyl)piperazin-1-yl]ethyl]indolizine-7-carboxylate.

Molecular Properties

Compound Nameethyl 2-bromo-6-methyl-5-[1-[4-(2,3,3-trifluoropropyl)piperazin-1-yl]ethyl]indolizine-7-carboxylate
PubChem CID175336984
Molecular FormulaC21H27BrF3N3O2
Molecular Weight490.36 g/mol
Exact Mass489.12
IUPAC Nameethyl 2-bromo-6-methyl-5-[1-[4-(2,3,3-trifluoropropyl)piperazin-1-yl]ethyl]indolizine-7-carboxylate
SMILESCCOC(=O)c1cc2cc(Br)cn2c(C(C)N2CCN(CC(F)C(F)F)CC2)c1C
InChIInChI=1S/C21H27BrF3N3O2/c1-4-30-21(29)17-10-16-9-15(22)11-28(16)19(13(17)2)14(3)27-7-5-26(6-8-27)12-18(23)20(24)25/h9-11,14,18,20H,4-8,12H2,1-3H3
InChIKeyPGZSIGSUXPGBCG-UHFFFAOYSA-N
XLogP4.47
TPSA37.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.36
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 2-bromo-6-methyl-5-[1-[4-(2,3,3-trifluoropropyl)piperazin-1-yl]ethyl]indolizine-7-carboxylate with MolForge

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Related Compounds

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
CID 159982717
CID 159982717
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]ethyl]-6-methyl-2-(3,4,5-trimethoxyphenyl)indolizine-7-carboxylate
CID 134340981
ethyl 3-(bromomethyl)-5-fluoro-2-methylbenzoate
CID 171017231
ethyl 3,5-dibromo-2-(difluoromethoxy)benzoate
CID 134632750
2-bromo-6-methyl-7-(1-morpholin-4-ylpropyl)indolizine-5-carboxylic acid
CID 138733660
ethyl 5-(difluoromethyl)-1-(2-methylpropyl)pyrazole-4-carboxylate
CID 55175786
6-methyl-5-(1-morpholin-4-ylethyl)-2-pyridin-3-ylindolizine-7-carboxylic acid
CID 139311468
propan-2-yl 1-(2-fluoro-4-pyridinyl)-6-methyl-5-[1-[4-(1,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylate
CID 175336958

Frequently Asked Questions

What is the IUPAC name of ethyl 2-bromo-6-methyl-5-[1-[4-(2,3,3-trifluoropropyl)piperazin-1-yl]ethyl]indolizine-7-carboxylate?
The IUPAC name of ethyl 2-bromo-6-methyl-5-[1-[4-(2,3,3-trifluoropropyl)piperazin-1-yl]ethyl]indolizine-7-carboxylate (CID 175336984) is ethyl 2-bromo-6-methyl-5-[1-[4-(2,3,3-trifluoropropyl)piperazin-1-yl]ethyl]indolizine-7-carboxylate.
What is the SMILES notation for ethyl 2-bromo-6-methyl-5-[1-[4-(2,3,3-trifluoropropyl)piperazin-1-yl]ethyl]indolizine-7-carboxylate?
The canonical SMILES for ethyl 2-bromo-6-methyl-5-[1-[4-(2,3,3-trifluoropropyl)piperazin-1-yl]ethyl]indolizine-7-carboxylate is CCOC(=O)c1cc2cc(Br)cn2c(C(C)N2CCN(CC(F)C(F)F)CC2)c1C.
What is the InChIKey of ethyl 2-bromo-6-methyl-5-[1-[4-(2,3,3-trifluoropropyl)piperazin-1-yl]ethyl]indolizine-7-carboxylate?
The InChIKey is PGZSIGSUXPGBCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27BrF3N3O2/c1-4-30-21(29)17-10-16-9-15(22)11-28(16)19(13(17)2)14(3)27-7-5-26(6-8-27)12-18(23)20(24)25/h9-11,14,18,20H,4-8,12H2,1-3H3.
What are the key properties of ethyl 2-bromo-6-methyl-5-[1-[4-(2,3,3-trifluoropropyl)piperazin-1-yl]ethyl]indolizine-7-carboxylate?
ethyl 2-bromo-6-methyl-5-[1-[4-(2,3,3-trifluoropropyl)piperazin-1-yl]ethyl]indolizine-7-carboxylate has a molecular weight of 490.36 g/mol, XLogP of 4.47, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-bromo-6-methyl-5-[1-[4-(2,3,3-trifluoropropyl)piperazin-1-yl]ethyl]indolizine-7-carboxylate is sourced from PubChem (CID 175336984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).