2-amino-3-(7-ethenyl-1,2-dimethyl-4-nitroindol-3-yl)propanoic acid

C15H17N3O4 — CID 122473649

IUPAC2-amino-3-(7-ethenyl-1,2-dimethyl-4-nitroindol-3-yl)propanoic acid
SMILESC=Cc1ccc([N+](=O)[O-])c2c(CC(N)C(=O)O)c(C)n(C)c12
InChIInChI=1S/C15H17N3O4/c1-4-9-5-6-12(18(21)22)13-10(7-11(16)15(19)20)8(2)17(3)14(9)13/h4-6,11H,1,7,16H2,2-3H3,(H,19,20)
InChIKeyFKDHNBDCFODEKW-UHFFFAOYSA-N
MW303.32 g/mol
LogP1.99
Rot. Bonds5

About 2-amino-3-(7-ethenyl-1,2-dimethyl-4-nitroindol-3-yl)propanoic acid

2-amino-3-(7-ethenyl-1,2-dimethyl-4-nitroindol-3-yl)propanoic acid (PubChem CID 122473649) has the molecular formula C15H17N3O4 and a molecular weight of 303.32 g/mol. Its IUPAC name is 2-amino-3-(7-ethenyl-1,2-dimethyl-4-nitroindol-3-yl)propanoic acid.

Molecular Properties

Compound Name2-amino-3-(7-ethenyl-1,2-dimethyl-4-nitroindol-3-yl)propanoic acid
PubChem CID122473649
Molecular FormulaC15H17N3O4
Molecular Weight303.32 g/mol
Exact Mass303.12
IUPAC Name2-amino-3-(7-ethenyl-1,2-dimethyl-4-nitroindol-3-yl)propanoic acid
SMILESC=Cc1ccc([N+](=O)[O-])c2c(CC(N)C(=O)O)c(C)n(C)c12
InChIInChI=1S/C15H17N3O4/c1-4-9-5-6-12(18(21)22)13-10(7-11(16)15(19)20)8(2)17(3)14(9)13/h4-6,11H,1,7,16H2,2-3H3,(H,19,20)
InChIKeyFKDHNBDCFODEKW-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-(7-fluoro-1,2-dimethyl-4-nitroindol-3-yl)propanoic acid
CID 122473821
2-amino-3-(6-ethenyl-1,2-dimethyl-4-nitroindol-3-yl)propanoic acid
CID 122473712
2-amino-3-(6-amino-1,2-dimethyl-4-nitroindol-3-yl)propanoic acid
CID 122473822
2-amino-3-(5-amino-1,2-dimethyl-4-nitroindol-3-yl)propanoic acid
CID 122473907
2-amino-3-(5-methoxy-1,2-dimethyl-4-nitroindol-3-yl)propanoic acid
CID 122473961
2-amino-3-(7-chloro-2-methyl-4-nitro-1H-indol-3-yl)propanoic acid
CID 122473694
2-amino-3-(1-methyl-4-methylsulfanyl-7-nitroindol-3-yl)propanoic acid
CID 122473849
2-anilino-3-(4-chloro-1,2-dimethyl-7-nitroindol-3-yl)propanoic acid
CID 126574409
2-amino-3-(4-iodooxy-1,2-dimethyl-7-nitrosoindol-3-yl)propanoic acid
CID 174117223
3-(7-cyclopropyl-1,2-dimethyl-4-nitroindol-3-yl)propanoic acid
CID 153346450
2-amino-3-(2,3-dimethoxy-6-nitrophenyl)propanoic acid
CID 170879641
2-amino-3-(7-ethenyl-1-methylindol-3-yl)propanoic acid;ethane
CID 145142529

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(7-ethenyl-1,2-dimethyl-4-nitroindol-3-yl)propanoic acid?
The IUPAC name of 2-amino-3-(7-ethenyl-1,2-dimethyl-4-nitroindol-3-yl)propanoic acid (CID 122473649) is 2-amino-3-(7-ethenyl-1,2-dimethyl-4-nitroindol-3-yl)propanoic acid.
What is the SMILES notation for 2-amino-3-(7-ethenyl-1,2-dimethyl-4-nitroindol-3-yl)propanoic acid?
The canonical SMILES for 2-amino-3-(7-ethenyl-1,2-dimethyl-4-nitroindol-3-yl)propanoic acid is C=Cc1ccc([N+](=O)[O-])c2c(CC(N)C(=O)O)c(C)n(C)c12.
What is the InChIKey of 2-amino-3-(7-ethenyl-1,2-dimethyl-4-nitroindol-3-yl)propanoic acid?
The InChIKey is FKDHNBDCFODEKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O4/c1-4-9-5-6-12(18(21)22)13-10(7-11(16)15(19)20)8(2)17(3)14(9)13/h4-6,11H,1,7,16H2,2-3H3,(H,19,20).
What are the key properties of 2-amino-3-(7-ethenyl-1,2-dimethyl-4-nitroindol-3-yl)propanoic acid?
2-amino-3-(7-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-(7-ethenyl-1,2-dimethyl-4-nitroindol-3-yl)propanoic acid is sourced from PubChem (CID 122473649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).