3-(4-bromobenzoyl)-7-methylindolizine-1-carboxylic acid

C17H12BrNO3 — CID 118724662

IUPAC3-(4-bromobenzoyl)-7-methylindolizine-1-carboxylic acid
SMILESCc1ccn2c(C(=O)c3ccc(Br)cc3)cc(C(=O)O)c2c1
InChIInChI=1S/C17H12BrNO3/c1-10-6-7-19-14(8-10)13(17(21)22)9-15(19)16(20)11-2-4-12(18)5-3-11/h2-9H,1H3,(H,21,22)
InChIKeyUMDCXHJPHRNBPH-UHFFFAOYSA-N
MW358.19 g/mol
LogP3.94
Rot. Bonds3

About 3-(4-bromobenzoyl)-7-methylindolizine-1-carboxylic acid

3-(4-bromobenzoyl)-7-methylindolizine-1-carboxylic acid (PubChem CID 118724662) has the molecular formula C17H12BrNO3 and a molecular weight of 358.19 g/mol. Its IUPAC name is 3-(4-bromobenzoyl)-7-methylindolizine-1-carboxylic acid.

Molecular Properties

Compound Name3-(4-bromobenzoyl)-7-methylindolizine-1-carboxylic acid
PubChem CID118724662
Molecular FormulaC17H12BrNO3
Molecular Weight358.19 g/mol
Exact Mass357.00
IUPAC Name3-(4-bromobenzoyl)-7-methylindolizine-1-carboxylic acid
SMILESCc1ccn2c(C(=O)c3ccc(Br)cc3)cc(C(=O)O)c2c1
InChIInChI=1S/C17H12BrNO3/c1-10-6-7-19-14(8-10)13(17(21)22)9-15(19)16(20)11-2-4-12(18)5-3-11/h2-9H,1H3,(H,21,22)
InChIKeyUMDCXHJPHRNBPH-UHFFFAOYSA-N
XLogP3.94
TPSA58.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.19
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromobenzoyl)-7-methylindolizine-1-carboxylic acid?
The IUPAC name of 3-(4-bromobenzoyl)-7-methylindolizine-1-carboxylic acid (CID 118724662) is 3-(4-bromobenzoyl)-7-methylindolizine-1-carboxylic acid.
What is the SMILES notation for 3-(4-bromobenzoyl)-7-methylindolizine-1-carboxylic acid?
The canonical SMILES for 3-(4-bromobenzoyl)-7-methylindolizine-1-carboxylic acid is Cc1ccn2c(C(=O)c3ccc(Br)cc3)cc(C(=O)O)c2c1.
What is the InChIKey of 3-(4-bromobenzoyl)-7-methylindolizine-1-carboxylic acid?
The InChIKey is UMDCXHJPHRNBPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrNO3/c1-10-6-7-19-14(8-10)13(17(21)22)9-15(19)16(20)11-2-4-12(18)5-3-11/h2-9H,1H3,(H,21,22).
What are the key properties of 3-(4-bromobenzoyl)-7-methylindolizine-1-carboxylic acid?
3-(4-bromobenzoyl)-7-methylindolizine-1-carboxylic acid has a molecular weight of 358.19 g/mol, XLogP of 3.94, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromobenzoyl)-7-methylindolizine-1-carboxylic acid is sourced from PubChem (CID 118724662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).