methyl 3-amino-2-(4-bromo-1H-indol-3-yl)propanoate

C12H13BrN2O2 — CID 156758001

IUPACmethyl 3-amino-2-(4-bromo-1H-indol-3-yl)propanoate
SMILESCOC(=O)C(CN)c1c[nH]c2cccc(Br)c12
InChIInChI=1S/C12H13BrN2O2/c1-17-12(16)7(5-14)8-6-15-10-4-2-3-9(13)11(8)10/h2-4,6-7,15H,5,14H2,1H3
InChIKeyPOILRZFBBMNYHT-UHFFFAOYSA-N
MW297.15 g/mol
LogP2.15
Rot. Bonds3

About methyl 3-amino-2-(4-bromo-1H-indol-3-yl)propanoate

methyl 3-amino-2-(4-bromo-1H-indol-3-yl)propanoate (PubChem CID 156758001) has the molecular formula C12H13BrN2O2 and a molecular weight of 297.15 g/mol. Its IUPAC name is methyl 3-amino-2-(4-bromo-1H-indol-3-yl)propanoate.

Molecular Properties

Compound Namemethyl 3-amino-2-(4-bromo-1H-indol-3-yl)propanoate
PubChem CID156758001
Molecular FormulaC12H13BrN2O2
Molecular Weight297.15 g/mol
Exact Mass296.02
IUPAC Namemethyl 3-amino-2-(4-bromo-1H-indol-3-yl)propanoate
SMILESCOC(=O)C(CN)c1c[nH]c2cccc(Br)c12
InChIInChI=1S/C12H13BrN2O2/c1-17-12(16)7(5-14)8-6-15-10-4-2-3-9(13)11(8)10/h2-4,6-7,15H,5,14H2,1H3
InChIKeyPOILRZFBBMNYHT-UHFFFAOYSA-N
XLogP2.15
TPSA68.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.15
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze methyl 3-amino-2-(4-bromo-1H-indol-3-yl)propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-amino-2-(1H-indol-3-yl)propanoate
CID 11470824
2-(3-bromo-1H-indol-4-yl)propan-1-amine
CID 83900751
methyl 3-amino-2-naphthalen-1-ylpropanoate;hydrochloride
CID 19963460
2-bromo-1-(4-bromo-1H-indol-3-yl)ethanone
CID 115351482
2-amino-2-(3-bromo-1H-indol-4-yl)acetic acid
CID 83903017
2-bromo-1-(4-bromo-1H-indol-3-yl)propan-1-one
CID 115351483
CID 172861742
CID 172861742
[(1R)-1-(1H-indol-3-yl)-2-methoxy-2-oxoethyl]azanium
CID 2374175
methyl 2-amino-5-[(4-bromo-1H-indol-3-yl)methyl]thiophene-3-carboxylate
CID 132507672
methyl 3-amino-2-[5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1H-indol-3-yl]propanoate
CID 158232060
methyl (2R)-3-amino-2-phenylpropanoate
CID 7183129
1-(4-bromo-1H-indol-3-yl)-2,2-dimethylpropan-1-one
CID 115351529

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-2-(4-bromo-1H-indol-3-yl)propanoate?
The IUPAC name of methyl 3-amino-2-(4-bromo-1H-indol-3-yl)propanoate (CID 156758001) is methyl 3-amino-2-(4-bromo-1H-indol-3-yl)propanoate.
What is the SMILES notation for methyl 3-amino-2-(4-bromo-1H-indol-3-yl)propanoate?
The canonical SMILES for methyl 3-amino-2-(4-bromo-1H-indol-3-yl)propanoate is COC(=O)C(CN)c1c[nH]c2cccc(Br)c12.
What is the InChIKey of methyl 3-amino-2-(4-bromo-1H-indol-3-yl)propanoate?
The InChIKey is POILRZFBBMNYHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O2/c1-17-12(16)7(5-14)8-6-15-10-4-2-3-9(13)11(8)10/h2-4,6-7,15H,5,14H2,1H3.
What are the key properties of methyl 3-amino-2-(4-bromo-1H-indol-3-yl)propanoate?
methyl 3-amino-2-(4-bromo-1H-indol-3-yl)propanoate has a molecular weight of 297.15 g/mol, XLogP of 2.15, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-2-(4-bromo-1H-indol-3-yl)propanoate is sourced from PubChem (CID 156758001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).