2-amino-3-(5-bromo-2-methyl-4-nitro-1H-indol-3-yl)propanoic acid

C12H12BrN3O4 — CID 122473702

IUPAC2-amino-3-(5-bromo-2-methyl-4-nitro-1H-indol-3-yl)propanoic acid
SMILESCc1[nH]c2ccc(Br)c([N+](=O)[O-])c2c1CC(N)C(=O)O
InChIInChI=1S/C12H12BrN3O4/c1-5-6(4-8(14)12(17)18)10-9(15-5)3-2-7(13)11(10)16(19)20/h2-3,8,15H,4,14H2,1H3,(H,17,18)
InChIKeyCZOYNQCOLPTHHC-UHFFFAOYSA-N
MW342.15 g/mol
LogP2.10
Rot. Bonds4

About 2-amino-3-(5-bromo-2-methyl-4-nitro-1H-indol-3-yl)propanoic acid

2-amino-3-(5-bromo-2-methyl-4-nitro-1H-indol-3-yl)propanoic acid (PubChem CID 122473702) has the molecular formula C12H12BrN3O4 and a molecular weight of 342.15 g/mol. Its IUPAC name is 2-amino-3-(5-bromo-2-methyl-4-nitro-1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name2-amino-3-(5-bromo-2-methyl-4-nitro-1H-indol-3-yl)propanoic acid
PubChem CID122473702
Molecular FormulaC12H12BrN3O4
Molecular Weight342.15 g/mol
Exact Mass341.00
IUPAC Name2-amino-3-(5-bromo-2-methyl-4-nitro-1H-indol-3-yl)propanoic acid
SMILESCc1[nH]c2ccc(Br)c([N+](=O)[O-])c2c1CC(N)C(=O)O
InChIInChI=1S/C12H12BrN3O4/c1-5-6(4-8(14)12(17)18)10-9(15-5)3-2-7(13)11(10)16(19)20/h2-3,8,15H,4,14H2,1H3,(H,17,18)
InChIKeyCZOYNQCOLPTHHC-UHFFFAOYSA-N
XLogP2.10
TPSA122.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.15
LogP ≤ 52.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

2-amino-3-(7-chloro-2-methyl-4-nitro-1H-indol-3-yl)propanoic acid
CID 122473694
2-amino-3-(5-methyl-4-nitro-1H-indol-3-yl)propanoic acid
CID 122473699
(2S)-2-amino-3-(5-chloro-2-methyl-1H-indol-3-yl)propanoic acid
CID 91184565
ethyl 5-bromo-4-nitro-1H-indazole-3-carboxylate
CID 76846261
2-amino-3-(6-hydroxy-2-methyl-1H-indol-3-yl)propanoic acid
CID 82620288
2-(aminomethyl)-3-(4-bromo-2-methyl-1H-indol-3-yl)propanoic acid
CID 153346410
2-amino-3-(5-methoxy-2-methyl-1H-indol-3-yl)propanoic acid;ethane
CID 145142423
(2S)-2-amino-3-(5-ethynyl-4-nitro-1H-indol-3-yl)propanoic acid
CID 122473703
2-amino-3-(5-amino-1,2-dimethyl-4-nitroindol-3-yl)propanoic acid
CID 122473907
2-amino-3-(7-ethynyl-2-methyl-4-nitro-5,6-dihydro-1H-indol-3-yl)propanoic acid
CID 122499542
2-amino-3-(5-methoxy-1,2-dimethyl-4-nitroindol-3-yl)propanoic acid
CID 122473961
2-amino-3-(6-bromo-2,3-dihydroxyphenyl)propanoic acid
CID 117441558

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(5-bromo-2-methyl-4-nitro-1H-indol-3-yl)propanoic acid?
The IUPAC name of 2-amino-3-(5-bromo-2-methyl-4-nitro-1H-indol-3-yl)propanoic acid (CID 122473702) is 2-amino-3-(5-bromo-2-methyl-4-nitro-1H-indol-3-yl)propanoic acid.
What is the SMILES notation for 2-amino-3-(5-bromo-2-methyl-4-nitro-1H-indol-3-yl)propanoic acid?
The canonical SMILES for 2-amino-3-(5-bromo-2-methyl-4-nitro-1H-indol-3-yl)propanoic acid is Cc1[nH]c2ccc(Br)c([N+](=O)[O-])c2c1CC(N)C(=O)O.
What is the InChIKey of 2-amino-3-(5-bromo-2-methyl-4-nitro-1H-indol-3-yl)propanoic acid?
The InChIKey is CZOYNQCOLPTHHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN3O4/c1-5-6(4-8(14)12(17)18)10-9(15-5)3-2-7(13)11(10)16(19)20/h2-3,8,15H,4,14H2,1H3,(H,17,18).
What are the key properties of 2-amino-3-(5-bromo-2-methyl-4-nitro-1H-indol-3-yl)propanoic acid?
2-amino-3-(5-bromo-2-methyl-4-nitro-1H-indol-3-yl)propanoic acid has a molecular weight of 342.15 g/mol, XLogP of 2.10, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(5-bromo-2-methyl-4-nitro-1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 122473702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).