3-(1-bromo-2-methylindolizine-3-carbonyl)benzoic acid

C17H12BrNO3 — CID 174680935

IUPAC3-(1-bromo-2-methylindolizine-3-carbonyl)benzoic acid
SMILESCc1c(Br)c2ccccn2c1C(=O)c1cccc(C(=O)O)c1
InChIInChI=1S/C17H12BrNO3/c1-10-14(18)13-7-2-3-8-19(13)15(10)16(20)11-5-4-6-12(9-11)17(21)22/h2-9H,1H3,(H,21,22)
InChIKeyCKPSGAROEVYZBM-UHFFFAOYSA-N
MW358.19 g/mol
LogP3.94
Rot. Bonds3

About 3-(1-bromo-2-methylindolizine-3-carbonyl)benzoic acid

3-(1-bromo-2-methylindolizine-3-carbonyl)benzoic acid (PubChem CID 174680935) has the molecular formula C17H12BrNO3 and a molecular weight of 358.19 g/mol. Its IUPAC name is 3-(1-bromo-2-methylindolizine-3-carbonyl)benzoic acid.

Molecular Properties

Compound Name3-(1-bromo-2-methylindolizine-3-carbonyl)benzoic acid
PubChem CID174680935
Molecular FormulaC17H12BrNO3
Molecular Weight358.19 g/mol
Exact Mass357.00
IUPAC Name3-(1-bromo-2-methylindolizine-3-carbonyl)benzoic acid
SMILESCc1c(Br)c2ccccn2c1C(=O)c1cccc(C(=O)O)c1
InChIInChI=1S/C17H12BrNO3/c1-10-14(18)13-7-2-3-8-19(13)15(10)16(20)11-5-4-6-12(9-11)17(21)22/h2-9H,1H3,(H,21,22)
InChIKeyCKPSGAROEVYZBM-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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Related Compounds

(1-bromo-2-methylindolizin-3-yl)-(3-chloro-4-hydroxyphenyl)methanone
CID 13400082
(3-benzoyl-2-methylindolizin-1-yl)-dimethylsulfanium
CID 3578883
4-[3-(2,6-dichlorobenzoyl)-2-methylindolizin-1-yl]-3-fluorobenzoic acid
CID 121472785
3-(4-amino-3-methoxycarbonylbenzoyl)-2-methylindolizine-1-carboxylic acid
CID 151503394
3-(3-carboxybenzoyl)benzoic acid
CID 754396
(1-amino-2-methylindolizin-3-yl)-(4-aminophenyl)methanone
CID 141181646
N-[(3-benzoyl-2-methylindolizin-1-yl)methylideneamino]-4-bromobenzamide
CID 2312208
(1-bromo-2-phenylindolizin-3-yl)-(3,5-dichloro-4-hydroxyphenyl)methanone
CID 57081637
(3-bromo-4-hydroxyphenyl)-(1-methyl-2-propylindolizin-3-yl)methanone
CID 13400143
3-benzoylindolizine-1-carboxylic acid
CID 71356515
2-(1-bromo-2-methylindolizin-3-yl)cyclopropane-1-carboxylic acid
CID 116993878
methyl 2-(1-benzoyl-2-methylindolizin-3-yl)-2-oxoacetate
CID 69122341

Frequently Asked Questions

What is the IUPAC name of 3-(1-bromo-2-methylindolizine-3-carbonyl)benzoic acid?
The IUPAC name of 3-(1-bromo-2-methylindolizine-3-carbonyl)benzoic acid (CID 174680935) is 3-(1-bromo-2-methylindolizine-3-carbonyl)benzoic acid.
What is the SMILES notation for 3-(1-bromo-2-methylindolizine-3-carbonyl)benzoic acid?
The canonical SMILES for 3-(1-bromo-2-methylindolizine-3-carbonyl)benzoic acid is Cc1c(Br)c2ccccn2c1C(=O)c1cccc(C(=O)O)c1.
What is the InChIKey of 3-(1-bromo-2-methylindolizine-3-carbonyl)benzoic acid?
The InChIKey is CKPSGAROEVYZBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrNO3/c1-10-14(18)13-7-2-3-8-19(13)15(10)16(20)11-5-4-6-12(9-11)17(21)22/h2-9H,1H3,(H,21,22).
What are the key properties of 3-(1-bromo-2-methylindolizine-3-carbonyl)benzoic acid?
3-(1-bromo-2-methylindolizine-3-carbonyl)benzoic 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-(1-bromo-2-methylindolizine-3-carbonyl)benzoic acid is sourced from PubChem (CID 174680935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).