3-(4-bromo-7-nitro-1H-indol-3-yl)propanoic acid

C11H9BrN2O4 — CID 126583713

IUPAC3-(4-bromo-7-nitro-1H-indol-3-yl)propanoic acid
SMILESO=C(O)CCc1c[nH]c2c([N+](=O)[O-])ccc(Br)c12
InChIInChI=1S/C11H9BrN2O4/c12-7-2-3-8(14(17)18)11-10(7)6(5-13-11)1-4-9(15)16/h2-3,5,13H,1,4H2,(H,15,16)
InChIKeyAXVBXSIDBLKZAO-UHFFFAOYSA-N
MW313.11 g/mol
LogP2.86
Rot. Bonds4

About 3-(4-bromo-7-nitro-1H-indol-3-yl)propanoic acid

3-(4-bromo-7-nitro-1H-indol-3-yl)propanoic acid (PubChem CID 126583713) has the molecular formula C11H9BrN2O4 and a molecular weight of 313.11 g/mol. Its IUPAC name is 3-(4-bromo-7-nitro-1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name3-(4-bromo-7-nitro-1H-indol-3-yl)propanoic acid
PubChem CID126583713
Molecular FormulaC11H9BrN2O4
Molecular Weight313.11 g/mol
Exact Mass311.97
IUPAC Name3-(4-bromo-7-nitro-1H-indol-3-yl)propanoic acid
SMILESO=C(O)CCc1c[nH]c2c([N+](=O)[O-])ccc(Br)c12
InChIInChI=1S/C11H9BrN2O4/c12-7-2-3-8(14(17)18)11-10(7)6(5-13-11)1-4-9(15)16/h2-3,5,13H,1,4H2,(H,15,16)
InChIKeyAXVBXSIDBLKZAO-UHFFFAOYSA-N
XLogP2.86
TPSA96.23 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.11
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(4-bromo-1H-indol-3-yl)propanoic acid
CID 28806342
3-(5-amino-4-nitro-1H-indol-3-yl)propanoic acid
CID 142339154
3-(5-methoxy-4-nitro-1H-indol-3-yl)propanoic acid
CID 126583909
(2S)-2-amino-3-(4-amino-7-nitro-1H-indol-3-yl)propanoic acid
CID 122473852
7-bromo-4-nitro-2H-isoindol-1-ol
CID 91229575
3-(2,4-dihydroxy-5-nitrophenyl)propanoic acid
CID 112719952
3-(7-cyano-4-fluoro-1H-indol-3-yl)propanoic acid
CID 123798943
3-(2-fluoro-3-nitrophenyl)propanoic acid
CID 107350213
2-(3-nitro-1H-indol-7-yl)acetic acid
CID 83889215
18-(5-bromo-4-chloro-1H-indol-3-yl)octadecanoic acid
CID 150939614
2-(3-bromo-2-methoxy-6-nitrophenyl)acetic acid
CID 171007889
3-(7-chloro-4-methoxy-1H-indol-3-yl)propanoic acid
CID 82499552

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-7-nitro-1H-indol-3-yl)propanoic acid?
The IUPAC name of 3-(4-bromo-7-nitro-1H-indol-3-yl)propanoic acid (CID 126583713) is 3-(4-bromo-7-nitro-1H-indol-3-yl)propanoic acid.
What is the SMILES notation for 3-(4-bromo-7-nitro-1H-indol-3-yl)propanoic acid?
The canonical SMILES for 3-(4-bromo-7-nitro-1H-indol-3-yl)propanoic acid is O=C(O)CCc1c[nH]c2c([N+](=O)[O-])ccc(Br)c12.
What is the InChIKey of 3-(4-bromo-7-nitro-1H-indol-3-yl)propanoic acid?
The InChIKey is AXVBXSIDBLKZAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrN2O4/c12-7-2-3-8(14(17)18)11-10(7)6(5-13-11)1-4-9(15)16/h2-3,5,13H,1,4H2,(H,15,16).
What are the key properties of 3-(4-bromo-7-nitro-1H-indol-3-yl)propanoic acid?
3-(4-bromo-7-nitro-1H-indol-3-yl)propanoic acid has a molecular weight of 313.11 g/mol, XLogP of 2.86, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-7-nitro-1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 126583713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).