2-(aminomethyl)-3-(4-bromo-2-methyl-1H-indol-3-yl)propanoic acid

C13H15BrN2O2 — CID 153346410

IUPAC2-(aminomethyl)-3-(4-bromo-2-methyl-1H-indol-3-yl)propanoic acid
SMILESCc1[nH]c2cccc(Br)c2c1CC(CN)C(=O)O
InChIInChI=1S/C13H15BrN2O2/c1-7-9(5-8(6-15)13(17)18)12-10(14)3-2-4-11(12)16-7/h2-4,8,16H,5-6,15H2,1H3,(H,17,18)
InChIKeyZMTJQDNHMWCIJV-UHFFFAOYSA-N
MW311.18 g/mol
LogP2.44
Rot. Bonds4

About 2-(aminomethyl)-3-(4-bromo-2-methyl-1H-indol-3-yl)propanoic acid

2-(aminomethyl)-3-(4-bromo-2-methyl-1H-indol-3-yl)propanoic acid (PubChem CID 153346410) has the molecular formula C13H15BrN2O2 and a molecular weight of 311.18 g/mol. Its IUPAC name is 2-(aminomethyl)-3-(4-bromo-2-methyl-1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name2-(aminomethyl)-3-(4-bromo-2-methyl-1H-indol-3-yl)propanoic acid
PubChem CID153346410
Molecular FormulaC13H15BrN2O2
Molecular Weight311.18 g/mol
Exact Mass310.03
IUPAC Name2-(aminomethyl)-3-(4-bromo-2-methyl-1H-indol-3-yl)propanoic acid
SMILESCc1[nH]c2cccc(Br)c2c1CC(CN)C(=O)O
InChIInChI=1S/C13H15BrN2O2/c1-7-9(5-8(6-15)13(17)18)12-10(14)3-2-4-11(12)16-7/h2-4,8,16H,5-6,15H2,1H3,(H,17,18)
InChIKeyZMTJQDNHMWCIJV-UHFFFAOYSA-N
XLogP2.44
TPSA79.11 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.18
LogP ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

2-(4-bromo-2-methyl-1H-indol-3-yl)acetonitrile
CID 66738785
(4-bromo-2-propan-2-yl-1H-indol-3-yl)methanamine
CID 84711874
1-(4-bromo-2-methyl-1H-indol-3-yl)ethanone
CID 82382387
2-(aminomethyl)-3-(4-amino-2-methyl-7-nitro-1H-indol-3-yl)propanoic acid
CID 142339103
2-amino-3-(5-bromo-2-methyl-4-nitro-1H-indol-3-yl)propanoic acid
CID 122473702
methyl 4-bromo-2-methyl-1H-indole-3-carboxylate
CID 130049441
ethyl 4-bromo-3-(3-ethoxy-3-oxopropyl)-1H-indole-2-carboxylate
CID 67316463
(2S)-2-(aminomethyl)-3-(3-bromophenyl)propanoic acid
CID 11962264
2-methyl-3-propyl-1H-indole-4-carboxylic acid
CID 83964335
ethyl 4-bromo-3-hydroxy-1H-indole-2-carboxylate
CID 54708469
3-(4-bromo-2-chloro-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170881257
3-amino-4-bromo-1H-indole-2-carboxylic acid
CID 84804837

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-3-(4-bromo-2-methyl-1H-indol-3-yl)propanoic acid?
The IUPAC name of 2-(aminomethyl)-3-(4-bromo-2-methyl-1H-indol-3-yl)propanoic acid (CID 153346410) is 2-(aminomethyl)-3-(4-bromo-2-methyl-1H-indol-3-yl)propanoic acid.
What is the SMILES notation for 2-(aminomethyl)-3-(4-bromo-2-methyl-1H-indol-3-yl)propanoic acid?
The canonical SMILES for 2-(aminomethyl)-3-(4-bromo-2-methyl-1H-indol-3-yl)propanoic acid is Cc1[nH]c2cccc(Br)c2c1CC(CN)C(=O)O.
What is the InChIKey of 2-(aminomethyl)-3-(4-bromo-2-methyl-1H-indol-3-yl)propanoic acid?
The InChIKey is ZMTJQDNHMWCIJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O2/c1-7-9(5-8(6-15)13(17)18)12-10(14)3-2-4-11(12)16-7/h2-4,8,16H,5-6,15H2,1H3,(H,17,18).
What are the key properties of 2-(aminomethyl)-3-(4-bromo-2-methyl-1H-indol-3-yl)propanoic acid?
2-(aminomethyl)-3-(4-bromo-2-methyl-1H-indol-3-yl)propanoic acid has a molecular weight of 311.18 g/mol, XLogP of 2.44, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-3-(4-bromo-2-methyl-1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 153346410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).