2-amino-3-(6-ethenyl-1,2-dimethyl-4-nitroindol-3-yl)propanoic acid

C15H17N3O4 — CID 122473712

IUPAC2-amino-3-(6-ethenyl-1,2-dimethyl-4-nitroindol-3-yl)propanoic acid
SMILESC=Cc1cc([N+](=O)[O-])c2c(CC(N)C(=O)O)c(C)n(C)c2c1
InChIInChI=1S/C15H17N3O4/c1-4-9-5-12-14(13(6-9)18(21)22)10(8(2)17(12)3)7-11(16)15(19)20/h4-6,11H,1,7,16H2,2-3H3,(H,19,20)
InChIKeyZMRAHZHWQMFFBK-UHFFFAOYSA-N
MW303.32 g/mol
LogP1.99
Rot. Bonds5

About 2-amino-3-(6-ethenyl-1,2-dimethyl-4-nitroindol-3-yl)propanoic acid

2-amino-3-(6-ethenyl-1,2-dimethyl-4-nitroindol-3-yl)propanoic acid (PubChem CID 122473712) has the molecular formula C15H17N3O4 and a molecular weight of 303.32 g/mol. Its IUPAC name is 2-amino-3-(6-ethenyl-1,2-dimethyl-4-nitroindol-3-yl)propanoic acid.

Molecular Properties

Compound Name2-amino-3-(6-ethenyl-1,2-dimethyl-4-nitroindol-3-yl)propanoic acid
PubChem CID122473712
Molecular FormulaC15H17N3O4
Molecular Weight303.32 g/mol
Exact Mass303.12
IUPAC Name2-amino-3-(6-ethenyl-1,2-dimethyl-4-nitroindol-3-yl)propanoic acid
SMILESC=Cc1cc([N+](=O)[O-])c2c(CC(N)C(=O)O)c(C)n(C)c2c1
InChIInChI=1S/C15H17N3O4/c1-4-9-5-12-14(13(6-9)18(21)22)10(8(2)17(12)3)7-11(16)15(19)20/h4-6,11H,1,7,16H2,2-3H3,(H,19,20)
InChIKeyZMRAHZHWQMFFBK-UHFFFAOYSA-N
XLogP1.99
TPSA111.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.32
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(6-amino-1,2-dimethyl-4-nitroindol-3-yl)propanoic acid
CID 122473822
2-amino-3-(7-ethenyl-1,2-dimethyl-4-nitroindol-3-yl)propanoic acid
CID 122473649
2-amino-3-(5-amino-1,2-dimethyl-4-nitroindol-3-yl)propanoic acid
CID 122473907
2-amino-3-(6-ethenyl-1-methylindol-3-yl)propanoic acid;2-amino-3-(6-ethenyl-1-methyl-4-nitroindol-3-yl)propanoic acid;6-ethenyl-1-methylindole
CID 158729543
2-amino-3-(7-fluoro-1,2-dimethyl-4-nitroindol-3-yl)propanoic acid
CID 122473821
2-amino-3-(5-methoxy-1,2-dimethyl-4-nitroindol-3-yl)propanoic acid
CID 122473961
2-amino-3-(1,2,4-trimethyl-6-phenylindol-3-yl)propanoic acid
CID 174117234
2-amino-3-(5-chloro-1,2-dimethylindol-3-yl)propanoic acid
CID 122499642
2-amino-3-(4-hydroxy-2,6-dinitrophenyl)propanoic acid
CID 175337913
3-(6-ethynyl-1,2-dimethyl-4-nitroindol-3-yl)propanoic acid
CID 126583875
2-amino-3-(1,2,6-trimethyl-5,7-dihydropyrrolo[3,4-f]indol-3-yl)propanoic acid
CID 83984309
2-amino-3-(1,2-dimethyl-6-methylsulfanylindol-3-yl)propanoic acid
CID 122499629

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(6-ethenyl-1,2-dimethyl-4-nitroindol-3-yl)propanoic acid?
The IUPAC name of 2-amino-3-(6-ethenyl-1,2-dimethyl-4-nitroindol-3-yl)propanoic acid (CID 122473712) is 2-amino-3-(6-ethenyl-1,2-dimethyl-4-nitroindol-3-yl)propanoic acid.
What is the SMILES notation for 2-amino-3-(6-ethenyl-1,2-dimethyl-4-nitroindol-3-yl)propanoic acid?
The canonical SMILES for 2-amino-3-(6-ethenyl-1,2-dimethyl-4-nitroindol-3-yl)propanoic acid is C=Cc1cc([N+](=O)[O-])c2c(CC(N)C(=O)O)c(C)n(C)c2c1.
What is the InChIKey of 2-amino-3-(6-ethenyl-1,2-dimethyl-4-nitroindol-3-yl)propanoic acid?
The InChIKey is ZMRAHZHWQMFFBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O4/c1-4-9-5-12-14(13(6-9)18(21)22)10(8(2)17(12)3)7-11(16)15(19)20/h4-6,11H,1,7,16H2,2-3H3,(H,19,20).
What are the key properties of 2-amino-3-(6-ethenyl-1,2-dimethyl-4-nitroindol-3-yl)propanoic acid?
2-amino-3-(6-ethenyl-1,2-dimethyl-4-nitroindol-3-yl)propanoic acid has a molecular weight of 303.32 g/mol, XLogP of 1.99, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(6-ethenyl-1,2-dimethyl-4-nitroindol-3-yl)propanoic acid is sourced from PubChem (CID 122473712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).