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

C12H13N3O4 — CID 122473699

IUPAC2-amino-3-(5-methyl-4-nitro-1H-indol-3-yl)propanoic acid
SMILESCc1ccc2[nH]cc(CC(N)C(=O)O)c2c1[N+](=O)[O-]
InChIInChI=1S/C12H13N3O4/c1-6-2-3-9-10(11(6)15(18)19)7(5-14-9)4-8(13)12(16)17/h2-3,5,8,14H,4,13H2,1H3,(H,16,17)
InChIKeyUFZXCBFLYUKCLV-UHFFFAOYSA-N
MW263.25 g/mol
LogP1.34
Rot. Bonds4

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

2-amino-3-(5-methyl-4-nitro-1H-indol-3-yl)propanoic acid (PubChem CID 122473699) has the molecular formula C12H13N3O4 and a molecular weight of 263.25 g/mol. Its IUPAC name is 2-amino-3-(5-methyl-4-nitro-1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name2-amino-3-(5-methyl-4-nitro-1H-indol-3-yl)propanoic acid
PubChem CID122473699
Molecular FormulaC12H13N3O4
Molecular Weight263.25 g/mol
Exact Mass263.09
IUPAC Name2-amino-3-(5-methyl-4-nitro-1H-indol-3-yl)propanoic acid
SMILESCc1ccc2[nH]cc(CC(N)C(=O)O)c2c1[N+](=O)[O-]
InChIInChI=1S/C12H13N3O4/c1-6-2-3-9-10(11(6)15(18)19)7(5-14-9)4-8(13)12(16)17/h2-3,5,8,14H,4,13H2,1H3,(H,16,17)
InChIKeyUFZXCBFLYUKCLV-UHFFFAOYSA-N
XLogP1.34
TPSA122.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.25
LogP ≤ 51.34
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

(2S)-2-amino-3-(5-ethynyl-4-nitro-1H-indol-3-yl)propanoic acid
CID 122473703
(2S)-2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid;(2S)-2-amino-3-(5-hydroxy-4-nitro-1H-indol-3-yl)propanoic acid
CID 160951159
(2S)-2-amino-3-(6-hydroxy-4-nitro-1H-indol-3-yl)propanoic acid
CID 122473679
2-amino-3-(4-ethynyl-1H-indol-3-yl)propanoic acid
CID 122499648
(2S)-2-amino-3-(6-chloro-4-nitro-1H-indol-3-yl)propanoic acid
CID 122473919
(2S)-2-amino-3-(6-ethynyl-4-nitro-1H-indol-3-yl)propanoic acid
CID 122473774
2-(5-methyl-4-nitro-1H-indol-3-yl)acetonitrile
CID 143201146
methyl 2-amino-3-(4-methyl-5-nitro-1H-indol-3-yl)propanoate
CID 166609529
(2S)-2-amino-3-(4,6-dimethyl-1H-indol-3-yl)propanoic acid
CID 96598910
2-amino-3-(4-hydroxy-1H-indol-3-yl)propanoic acid
CID 589768
2-amino-3-(5-methyl-1H-indol-3-yl)propanoic acid;hydrate
CID 18530245
2-amino-3-(4-amino-1H-indol-3-yl)propanoic acid;ethane
CID 145142447

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(5-methyl-4-nitro-1H-indol-3-yl)propanoic acid?
The IUPAC name of 2-amino-3-(5-methyl-4-nitro-1H-indol-3-yl)propanoic acid (CID 122473699) is 2-amino-3-(5-methyl-4-nitro-1H-indol-3-yl)propanoic acid.
What is the SMILES notation for 2-amino-3-(5-methyl-4-nitro-1H-indol-3-yl)propanoic acid?
The canonical SMILES for 2-amino-3-(5-methyl-4-nitro-1H-indol-3-yl)propanoic acid is Cc1ccc2[nH]cc(CC(N)C(=O)O)c2c1[N+](=O)[O-].
What is the InChIKey of 2-amino-3-(5-methyl-4-nitro-1H-indol-3-yl)propanoic acid?
The InChIKey is UFZXCBFLYUKCLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O4/c1-6-2-3-9-10(11(6)15(18)19)7(5-14-9)4-8(13)12(16)17/h2-3,5,8,14H,4,13H2,1H3,(H,16,17).
What are the key properties of 2-amino-3-(5-methyl-4-nitro-1H-indol-3-yl)propanoic acid?
2-amino-3-(5-methyl-4-nitro-1H-indol-3-yl)propanoic acid has a molecular weight of 263.25 g/mol, XLogP of 1.34, 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-methyl-4-nitro-1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 122473699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).