3-(4-bromobenzoyl)-5-methyl-N-prop-2-ynylindolizine-1-carboxamide

C20H15BrN2O2 — CID 118724668

IUPAC3-(4-bromobenzoyl)-5-methyl-N-prop-2-ynylindolizine-1-carboxamide
SMILESC#CCNC(=O)c1cc(C(=O)c2ccc(Br)cc2)n2c(C)cccc12
InChIInChI=1S/C20H15BrN2O2/c1-3-11-22-20(25)16-12-18(23-13(2)5-4-6-17(16)23)19(24)14-7-9-15(21)10-8-14/h1,4-10,12H,11H2,2H3,(H,22,25)
InChIKeyGGVXLBJAMQIBGF-UHFFFAOYSA-N
MW395.26 g/mol
LogP3.60
Rot. Bonds4

About 3-(4-bromobenzoyl)-5-methyl-N-prop-2-ynylindolizine-1-carboxamide

3-(4-bromobenzoyl)-5-methyl-N-prop-2-ynylindolizine-1-carboxamide (PubChem CID 118724668) has the molecular formula C20H15BrN2O2 and a molecular weight of 395.26 g/mol. Its IUPAC name is 3-(4-bromobenzoyl)-5-methyl-N-prop-2-ynylindolizine-1-carboxamide.

Molecular Properties

Compound Name3-(4-bromobenzoyl)-5-methyl-N-prop-2-ynylindolizine-1-carboxamide
PubChem CID118724668
Molecular FormulaC20H15BrN2O2
Molecular Weight395.26 g/mol
Exact Mass394.03
IUPAC Name3-(4-bromobenzoyl)-5-methyl-N-prop-2-ynylindolizine-1-carboxamide
SMILESC#CCNC(=O)c1cc(C(=O)c2ccc(Br)cc2)n2c(C)cccc12
InChIInChI=1S/C20H15BrN2O2/c1-3-11-22-20(25)16-12-18(23-13(2)5-4-6-17(16)23)19(24)14-7-9-15(21)10-8-14/h1,4-10,12H,11H2,2H3,(H,22,25)
InChIKeyGGVXLBJAMQIBGF-UHFFFAOYSA-N
XLogP3.60
TPSA50.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.26
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-benzoyl-N-prop-2-ynylindolizine-1-carboxamide
CID 118724663
ethyl 1-(4-bromobenzoyl)pyrrolo[1,2-a]quinoline-3-carboxylate
CID 980306
1-(4-bromophenyl)-5-methyl-N-prop-2-ynylpyrazole-4-carboxamide
CID 32693366
4-bromo-3-methyl-N-prop-2-ynylbenzamide
CID 115769506
(4-bromophenyl)-(7-methylpyrazolo[1,5-a]pyridin-3-yl)methanone;butane
CID 67715193
2-fluoro-3-methyl-N-prop-2-ynylbenzamide
CID 80717864
2-(4-bromoanilino)-N-prop-2-ynylpyridine-3-carboxamide
CID 118126274
2,6-dimethyl-N-prop-2-ynylbenzamide
CID 103767922
ethyl 3-(4-bromobenzoyl)-7-[3-(4-bromobenzoyl)-1-ethoxycarbonylindolizin-7-yl]indolizine-1-carboxylate
CID 101053717
5-hydroxy-2-methyl-N-prop-2-ynylbenzamide
CID 130595323
4-methyl-N-prop-2-ynyl-3-pyrrol-1-ylbenzamide
CID 18156699
4-bromo-N-[2-(2-methylindol-1-yl)ethyl]benzamide
CID 4144460

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromobenzoyl)-5-methyl-N-prop-2-ynylindolizine-1-carboxamide?
The IUPAC name of 3-(4-bromobenzoyl)-5-methyl-N-prop-2-ynylindolizine-1-carboxamide (CID 118724668) is 3-(4-bromobenzoyl)-5-methyl-N-prop-2-ynylindolizine-1-carboxamide.
What is the SMILES notation for 3-(4-bromobenzoyl)-5-methyl-N-prop-2-ynylindolizine-1-carboxamide?
The canonical SMILES for 3-(4-bromobenzoyl)-5-methyl-N-prop-2-ynylindolizine-1-carboxamide is C#CCNC(=O)c1cc(C(=O)c2ccc(Br)cc2)n2c(C)cccc12.
What is the InChIKey of 3-(4-bromobenzoyl)-5-methyl-N-prop-2-ynylindolizine-1-carboxamide?
The InChIKey is GGVXLBJAMQIBGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15BrN2O2/c1-3-11-22-20(25)16-12-18(23-13(2)5-4-6-17(16)23)19(24)14-7-9-15(21)10-8-14/h1,4-10,12H,11H2,2H3,(H,22,25).
What are the key properties of 3-(4-bromobenzoyl)-5-methyl-N-prop-2-ynylindolizine-1-carboxamide?
3-(4-bromobenzoyl)-5-methyl-N-prop-2-ynylindolizine-1-carboxamide has a molecular weight of 395.26 g/mol, XLogP of 3.60, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromobenzoyl)-5-methyl-N-prop-2-ynylindolizine-1-carboxamide is sourced from PubChem (CID 118724668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).