4-amino-2-[(4-ethenyl-7-nitro-1H-indol-3-yl)methyl]butanoic acid

C15H17N3O4 — CID 134260723

IUPAC4-amino-2-[(4-ethenyl-7-nitro-1H-indol-3-yl)methyl]butanoic acid
SMILESC=Cc1ccc([N+](=O)[O-])c2[nH]cc(CC(CCN)C(=O)O)c12
InChIInChI=1S/C15H17N3O4/c1-2-9-3-4-12(18(21)22)14-13(9)11(8-17-14)7-10(5-6-16)15(19)20/h2-4,8,10,17H,1,5-7,16H2,(H,19,20)
InChIKeyHHTQJIDLNGAMID-UHFFFAOYSA-N
MW303.32 g/mol
LogP2.31
Rot. Bonds7

About 4-amino-2-[(4-ethenyl-7-nitro-1H-indol-3-yl)methyl]butanoic acid

4-amino-2-[(4-ethenyl-7-nitro-1H-indol-3-yl)methyl]butanoic acid (PubChem CID 134260723) has the molecular formula C15H17N3O4 and a molecular weight of 303.32 g/mol. Its IUPAC name is 4-amino-2-[(4-ethenyl-7-nitro-1H-indol-3-yl)methyl]butanoic acid.

Molecular Properties

Compound Name4-amino-2-[(4-ethenyl-7-nitro-1H-indol-3-yl)methyl]butanoic acid
PubChem CID134260723
Molecular FormulaC15H17N3O4
Molecular Weight303.32 g/mol
Exact Mass303.12
IUPAC Name4-amino-2-[(4-ethenyl-7-nitro-1H-indol-3-yl)methyl]butanoic acid
SMILESC=Cc1ccc([N+](=O)[O-])c2[nH]cc(CC(CCN)C(=O)O)c12
InChIInChI=1S/C15H17N3O4/c1-2-9-3-4-12(18(21)22)14-13(9)11(8-17-14)7-10(5-6-16)15(19)20/h2-4,8,10,17H,1,5-7,16H2,(H,19,20)
InChIKeyHHTQJIDLNGAMID-UHFFFAOYSA-N
XLogP2.31
TPSA122.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.32
LogP ≤ 52.31
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-(4-amino-7-nitro-1H-indol-3-yl)propanoic acid
CID 122473852
2-amino-3-(7-fluoro-4-nitro-1H-indol-3-yl)propanoic acid
CID 122473693
5-amino-2-[(5-fluoro-2-nitrophenyl)methyl]pentanoic acid
CID 104681163
2-amino-3-(7-methylsulfanyl-4-nitro-1H-indol-3-yl)propanoic acid
CID 122473744
(2S)-2-amino-3-(7-methoxy-4-nitro-1H-indol-3-yl)propanoic acid
CID 122473904
(2S)-2-amino-3-(7-cyclopropyl-4-nitro-1H-indol-3-yl)propanoic acid
CID 122473936
4-amino-2-[(6-fluoro-1H-indol-3-yl)methyl]butanoic acid
CID 139519329
3-(4-bromo-7-nitro-1H-indol-3-yl)propanoic acid
CID 126583713
2-amino-3-[7-(dipropylamino)-4-nitro-1H-indol-3-yl]propanoic acid;ethane
CID 145142548
2-amino-3-(7-ethenyl-1,2-dimethyl-4-nitroindol-3-yl)propanoic acid
CID 122473649
2-(aminomethyl)-3-(4-amino-2-methyl-7-nitro-1H-indol-3-yl)propanoic acid
CID 142339103
4-amino-2-benzylbutanoic acid
CID 16679765

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[(4-ethenyl-7-nitro-1H-indol-3-yl)methyl]butanoic acid?
The IUPAC name of 4-amino-2-[(4-ethenyl-7-nitro-1H-indol-3-yl)methyl]butanoic acid (CID 134260723) is 4-amino-2-[(4-ethenyl-7-nitro-1H-indol-3-yl)methyl]butanoic acid.
What is the SMILES notation for 4-amino-2-[(4-ethenyl-7-nitro-1H-indol-3-yl)methyl]butanoic acid?
The canonical SMILES for 4-amino-2-[(4-ethenyl-7-nitro-1H-indol-3-yl)methyl]butanoic acid is C=Cc1ccc([N+](=O)[O-])c2[nH]cc(CC(CCN)C(=O)O)c12.
What is the InChIKey of 4-amino-2-[(4-ethenyl-7-nitro-1H-indol-3-yl)methyl]butanoic acid?
The InChIKey is HHTQJIDLNGAMID-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O4/c1-2-9-3-4-12(18(21)22)14-13(9)11(8-17-14)7-10(5-6-16)15(19)20/h2-4,8,10,17H,1,5-7,16H2,(H,19,20).
What are the key properties of 4-amino-2-[(4-ethenyl-7-nitro-1H-indol-3-yl)methyl]butanoic acid?
4-amino-2-[(4-ethenyl-7-nitro-1H-indol-3-yl)methyl]butanoic acid has a molecular weight of 303.32 g/mol, XLogP of 2.31, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[(4-ethenyl-7-nitro-1H-indol-3-yl)methyl]butanoic acid is sourced from PubChem (CID 134260723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).