3-(2-aminoethyl)-6-bromo-5-methyl-1H-indole-2-carboxylic acid

C12H13BrN2O2 — CID 118245927

IUPAC3-(2-aminoethyl)-6-bromo-5-methyl-1H-indole-2-carboxylic acid
SMILESCc1cc2c(CCN)c(C(=O)O)[nH]c2cc1Br
InChIInChI=1S/C12H13BrN2O2/c1-6-4-8-7(2-3-14)11(12(16)17)15-10(8)5-9(6)13/h4-5,15H,2-3,14H2,1H3,(H,16,17)
InChIKeyYVYMYFYSMMZOIP-UHFFFAOYSA-N
MW297.15 g/mol
LogP2.44
Rot. Bonds3

About 3-(2-aminoethyl)-6-bromo-5-methyl-1H-indole-2-carboxylic acid

3-(2-aminoethyl)-6-bromo-5-methyl-1H-indole-2-carboxylic acid (PubChem CID 118245927) has the molecular formula C12H13BrN2O2 and a molecular weight of 297.15 g/mol. Its IUPAC name is 3-(2-aminoethyl)-6-bromo-5-methyl-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name3-(2-aminoethyl)-6-bromo-5-methyl-1H-indole-2-carboxylic acid
PubChem CID118245927
Molecular FormulaC12H13BrN2O2
Molecular Weight297.15 g/mol
Exact Mass296.02
IUPAC Name3-(2-aminoethyl)-6-bromo-5-methyl-1H-indole-2-carboxylic acid
SMILESCc1cc2c(CCN)c(C(=O)O)[nH]c2cc1Br
InChIInChI=1S/C12H13BrN2O2/c1-6-4-8-7(2-3-14)11(12(16)17)15-10(8)5-9(6)13/h4-5,15H,2-3,14H2,1H3,(H,16,17)
InChIKeyYVYMYFYSMMZOIP-UHFFFAOYSA-N
XLogP2.44
TPSA79.11 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.15
LogP ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

3-(2-aminoethyl)-6-chloro-5-methoxy-1H-indole-2-carboxylic acid
CID 84743045
3-(2-aminoethyl)-2,5-dimethyl-1H-indole-6-carboxylic acid
CID 83964250
3-(2-aminoethyl)-1H-indole-2-carboxylic acid;ethane
CID 90797708
3-(2-aminoethyl)-7-ethyl-1H-indole-2-carboxylic acid
CID 84740939
6-chloro-3-(3-hydroxypropyl)-1H-indole-2-carboxylic acid
CID 90083235
2-(6-methoxy-2,5-dimethyl-1H-indol-3-yl)ethanamine
CID 105472777
3-(3-aminopropyl)-5-[(4-methylphenyl)carbamoyl]-1H-indole-2-carboxylic acid
CID 25006601
3-(3-aminopropyl)-1H-pyrrolo[3,2-c]pyridine-2-carboxylic acid
CID 165352496
5-(2-aminoethyl)-4-methyl-1H-pyrrole-2-carboxylic acid
CID 83873741
5-chloro-3-[2-(5-chloro-N,2-dimethylanilino)-2-oxoethyl]-1H-indole-2-carboxylic acid
CID 22431028
3-(3-aminopropyl)-5-(2-phenylethylcarbamoyl)-1H-indole-2-carboxylic acid
CID 58172028
6-bromo-5-methyl-3-nitroso-1H-indol-2-ol
CID 675822

Frequently Asked Questions

What is the IUPAC name of 3-(2-aminoethyl)-6-bromo-5-methyl-1H-indole-2-carboxylic acid?
The IUPAC name of 3-(2-aminoethyl)-6-bromo-5-methyl-1H-indole-2-carboxylic acid (CID 118245927) is 3-(2-aminoethyl)-6-bromo-5-methyl-1H-indole-2-carboxylic acid.
What is the SMILES notation for 3-(2-aminoethyl)-6-bromo-5-methyl-1H-indole-2-carboxylic acid?
The canonical SMILES for 3-(2-aminoethyl)-6-bromo-5-methyl-1H-indole-2-carboxylic acid is Cc1cc2c(CCN)c(C(=O)O)[nH]c2cc1Br.
What is the InChIKey of 3-(2-aminoethyl)-6-bromo-5-methyl-1H-indole-2-carboxylic acid?
The InChIKey is YVYMYFYSMMZOIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O2/c1-6-4-8-7(2-3-14)11(12(16)17)15-10(8)5-9(6)13/h4-5,15H,2-3,14H2,1H3,(H,16,17).
What are the key properties of 3-(2-aminoethyl)-6-bromo-5-methyl-1H-indole-2-carboxylic acid?
3-(2-aminoethyl)-6-bromo-5-methyl-1H-indole-2-carboxylic acid has a molecular weight of 297.15 g/mol, XLogP of 2.44, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminoethyl)-6-bromo-5-methyl-1H-indole-2-carboxylic acid is sourced from PubChem (CID 118245927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).