4-bromo-1-cyclopropyl-3-methylindole-2-carboxylic acid

C13H12BrNO2 — CID 115053126

IUPAC4-bromo-1-cyclopropyl-3-methylindole-2-carboxylic acid
SMILESCc1c(C(=O)O)n(C2CC2)c2cccc(Br)c12
InChIInChI=1S/C13H12BrNO2/c1-7-11-9(14)3-2-4-10(11)15(8-5-6-8)12(7)13(16)17/h2-4,8H,5-6H2,1H3,(H,16,17)
InChIKeyRIPITHAYOFWZEQ-UHFFFAOYSA-N
MW294.15 g/mol
LogP3.75
Rot. Bonds2

About 4-bromo-1-cyclopropyl-3-methylindole-2-carboxylic acid

4-bromo-1-cyclopropyl-3-methylindole-2-carboxylic acid (PubChem CID 115053126) has the molecular formula C13H12BrNO2 and a molecular weight of 294.15 g/mol. Its IUPAC name is 4-bromo-1-cyclopropyl-3-methylindole-2-carboxylic acid.

Molecular Properties

Compound Name4-bromo-1-cyclopropyl-3-methylindole-2-carboxylic acid
PubChem CID115053126
Molecular FormulaC13H12BrNO2
Molecular Weight294.15 g/mol
Exact Mass293.01
IUPAC Name4-bromo-1-cyclopropyl-3-methylindole-2-carboxylic acid
SMILESCc1c(C(=O)O)n(C2CC2)c2cccc(Br)c12
InChIInChI=1S/C13H12BrNO2/c1-7-11-9(14)3-2-4-10(11)15(8-5-6-8)12(7)13(16)17/h2-4,8H,5-6H2,1H3,(H,16,17)
InChIKeyRIPITHAYOFWZEQ-UHFFFAOYSA-N
XLogP3.75
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.15
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(4-bromo-1-cyclopropyl-3-methylindol-2-yl)ethanamine
CID 115053079
1-cyclopropyl-5-hydroxy-3-methylindole-2-carboxylic acid
CID 115038140
1-cyclopropyl-6-methoxy-3-methyl-4-oxoquinoline-2-carboxylic acid
CID 82247794
5-chloro-1-cyclopropyl-3,8-dimethyl-4-oxoquinoline-2-carboxylic acid
CID 82250951
4-(4-bromo-2-oxo-3H-benzimidazol-1-yl)cyclohexane-1-carboxylic acid
CID 155679397
1-(6-bromo-1-cyclopropyl-3-methylindol-2-yl)ethanone
CID 115052933
5-bromo-2-cyclopropyl-3-methylisoquinolin-1-one
CID 82378708
4-bromo-3-(diethylamino)-1-phenylindole-2-carboxylic acid
CID 155367259
1-cyclopropyl-4-methylindole-3-carboxylic acid
CID 115029078
3-bromo-1,4-dimethylindole-2-carboxylic acid
CID 115049841
1-cyclopentyl-7-fluoro-3-methyl-4-oxoquinoline-2-carboxylic acid
CID 82250430
1-(4-hydroxycyclohexyl)-2-methylbenzimidazole-4-carboxylic acid
CID 104966804

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-cyclopropyl-3-methylindole-2-carboxylic acid?
The IUPAC name of 4-bromo-1-cyclopropyl-3-methylindole-2-carboxylic acid (CID 115053126) is 4-bromo-1-cyclopropyl-3-methylindole-2-carboxylic acid.
What is the SMILES notation for 4-bromo-1-cyclopropyl-3-methylindole-2-carboxylic acid?
The canonical SMILES for 4-bromo-1-cyclopropyl-3-methylindole-2-carboxylic acid is Cc1c(C(=O)O)n(C2CC2)c2cccc(Br)c12.
What is the InChIKey of 4-bromo-1-cyclopropyl-3-methylindole-2-carboxylic acid?
The InChIKey is RIPITHAYOFWZEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrNO2/c1-7-11-9(14)3-2-4-10(11)15(8-5-6-8)12(7)13(16)17/h2-4,8H,5-6H2,1H3,(H,16,17).
What are the key properties of 4-bromo-1-cyclopropyl-3-methylindole-2-carboxylic acid?
4-bromo-1-cyclopropyl-3-methylindole-2-carboxylic acid has a molecular weight of 294.15 g/mol, XLogP of 3.75, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-cyclopropyl-3-methylindole-2-carboxylic acid is sourced from PubChem (CID 115053126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).