4-amino-3-(6-bromo-1H-indol-3-yl)butanoic acid

C12H13BrN2O2 — CID 165476099

IUPAC4-amino-3-(6-bromo-1H-indol-3-yl)butanoic acid
SMILESNCC(CC(=O)O)c1c[nH]c2cc(Br)ccc12
InChIInChI=1S/C12H13BrN2O2/c13-8-1-2-9-10(6-15-11(9)4-8)7(5-14)3-12(16)17/h1-2,4,6-7,15H,3,5,14H2,(H,16,17)
InChIKeyBMDIGWZIWIYZQI-UHFFFAOYSA-N
MW297.15 g/mol
LogP2.45
Rot. Bonds4

About 4-amino-3-(6-bromo-1H-indol-3-yl)butanoic acid

4-amino-3-(6-bromo-1H-indol-3-yl)butanoic acid (PubChem CID 165476099) has the molecular formula C12H13BrN2O2 and a molecular weight of 297.15 g/mol. Its IUPAC name is 4-amino-3-(6-bromo-1H-indol-3-yl)butanoic acid.

Molecular Properties

Compound Name4-amino-3-(6-bromo-1H-indol-3-yl)butanoic acid
PubChem CID165476099
Molecular FormulaC12H13BrN2O2
Molecular Weight297.15 g/mol
Exact Mass296.02
IUPAC Name4-amino-3-(6-bromo-1H-indol-3-yl)butanoic acid
SMILESNCC(CC(=O)O)c1c[nH]c2cc(Br)ccc12
InChIInChI=1S/C12H13BrN2O2/c13-8-1-2-9-10(6-15-11(9)4-8)7(5-14)3-12(16)17/h1-2,4,6-7,15H,3,5,14H2,(H,16,17)
InChIKeyBMDIGWZIWIYZQI-UHFFFAOYSA-N
XLogP2.45
TPSA79.11 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.15
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

3-amino-1-(6-bromo-1H-indol-3-yl)propane-1,2-diol
CID 170829404
4-amino-3-(4-bromo-2-fluorophenyl)butanoic acid
CID 84714296
3-(6-bromo-1H-indol-3-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid
CID 170816022
3-bromo-4-(6-bromo-1H-indol-3-yl)-4-oxobutanoic acid
CID 79786908
(2R)-2-(6-bromo-1H-indol-3-yl)-2-piperidin-1-ylacetic acid
CID 42580822
(1S)-1-(6-bromo-1H-indol-3-yl)propan-1-amine
CID 82758929
(2R)-2-(6-bromo-1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)acetic acid
CID 101100300
5-fluoro-3-(1H-indol-3-yl)pentanoic acid
CID 175501351
(2S)-2-(6-bromo-1H-indol-3-yl)-2-(4-methylpiperazin-1-yl)acetic acid
CID 29112432
3-(1H-indol-3-yl)pentanoic acid
CID 12616752
(3S)-3-(1H-indol-3-yl)pentanoic acid
CID 7446864
1-(6-bromo-1H-indol-3-yl)-2-(methylamino)ethanol
CID 82277649

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-(6-bromo-1H-indol-3-yl)butanoic acid?
The IUPAC name of 4-amino-3-(6-bromo-1H-indol-3-yl)butanoic acid (CID 165476099) is 4-amino-3-(6-bromo-1H-indol-3-yl)butanoic acid.
What is the SMILES notation for 4-amino-3-(6-bromo-1H-indol-3-yl)butanoic acid?
The canonical SMILES for 4-amino-3-(6-bromo-1H-indol-3-yl)butanoic acid is NCC(CC(=O)O)c1c[nH]c2cc(Br)ccc12.
What is the InChIKey of 4-amino-3-(6-bromo-1H-indol-3-yl)butanoic acid?
The InChIKey is BMDIGWZIWIYZQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O2/c13-8-1-2-9-10(6-15-11(9)4-8)7(5-14)3-12(16)17/h1-2,4,6-7,15H,3,5,14H2,(H,16,17).
What are the key properties of 4-amino-3-(6-bromo-1H-indol-3-yl)butanoic acid?
4-amino-3-(6-bromo-1H-indol-3-yl)butanoic acid has a molecular weight of 297.15 g/mol, XLogP of 2.45, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-(6-bromo-1H-indol-3-yl)butanoic acid is sourced from PubChem (CID 165476099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).