2-amino-3-(7-chloro-2-methyl-4-nitro-1H-indol-3-yl)propanoic acid

C12H12ClN3O4 — CID 122473694

IUPAC2-amino-3-(7-chloro-2-methyl-4-nitro-1H-indol-3-yl)propanoic acid
SMILESCc1[nH]c2c(Cl)ccc([N+](=O)[O-])c2c1CC(N)C(=O)O
InChIInChI=1S/C12H12ClN3O4/c1-5-6(4-8(14)12(17)18)10-9(16(19)20)3-2-7(13)11(10)15-5/h2-3,8,15H,4,14H2,1H3,(H,17,18)
InChIKeyOZKKTLOOVNXCAA-UHFFFAOYSA-N
MW297.70 g/mol
LogP1.99
Rot. Bonds4

About 2-amino-3-(7-chloro-2-methyl-4-nitro-1H-indol-3-yl)propanoic acid

2-amino-3-(7-chloro-2-methyl-4-nitro-1H-indol-3-yl)propanoic acid (PubChem CID 122473694) has the molecular formula C12H12ClN3O4 and a molecular weight of 297.70 g/mol. Its IUPAC name is 2-amino-3-(7-chloro-2-methyl-4-nitro-1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name2-amino-3-(7-chloro-2-methyl-4-nitro-1H-indol-3-yl)propanoic acid
PubChem CID122473694
Molecular FormulaC12H12ClN3O4
Molecular Weight297.70 g/mol
Exact Mass297.05
IUPAC Name2-amino-3-(7-chloro-2-methyl-4-nitro-1H-indol-3-yl)propanoic acid
SMILESCc1[nH]c2c(Cl)ccc([N+](=O)[O-])c2c1CC(N)C(=O)O
InChIInChI=1S/C12H12ClN3O4/c1-5-6(4-8(14)12(17)18)10-9(16(19)20)3-2-7(13)11(10)15-5/h2-3,8,15H,4,14H2,1H3,(H,17,18)
InChIKeyOZKKTLOOVNXCAA-UHFFFAOYSA-N
XLogP1.99
TPSA122.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.70
LogP ≤ 51.99
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-(aminomethyl)-3-(4-amino-2-methyl-7-nitro-1H-indol-3-yl)propanoic acid
CID 142339103
2-amino-3-(5-bromo-2-methyl-4-nitro-1H-indol-3-yl)propanoic acid
CID 122473702
(2S)-2-amino-3-(7-methoxy-4-nitro-1H-indol-3-yl)propanoic acid
CID 122473904
1-(2,6-dichloro-3-nitrophenyl)propan-2-amine
CID 131531071
2-amino-3-(7-methylsulfanyl-4-nitro-1H-indol-3-yl)propanoic acid
CID 122473744
2-amino-3-(7-fluoro-1,2-dimethyl-4-nitroindol-3-yl)propanoic acid
CID 122473821
2-amino-3-(7-fluoro-4-nitro-1H-indol-3-yl)propanoic acid
CID 122473693
2-amino-3-(7-amino-2-methyl-1H-indol-3-yl)propanoic acid
CID 122499525
(2S)-3-(6-acetyl-2,4,5,7-tetramethyl-1H-indol-3-yl)-2-aminopropanoic acid
CID 175961766
2-amino-3-(7-ethenyl-1,2-dimethyl-4-nitroindol-3-yl)propanoic acid
CID 122473649
(2S)-2-amino-3-(5-chloro-2-methyl-1H-indol-3-yl)propanoic acid
CID 91184565
2-amino-3-(2,3-dimethoxy-6-nitrophenyl)propanoic acid
CID 170879641

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(7-chloro-2-methyl-4-nitro-1H-indol-3-yl)propanoic acid?
The IUPAC name of 2-amino-3-(7-chloro-2-methyl-4-nitro-1H-indol-3-yl)propanoic acid (CID 122473694) is 2-amino-3-(7-chloro-2-methyl-4-nitro-1H-indol-3-yl)propanoic acid.
What is the SMILES notation for 2-amino-3-(7-chloro-2-methyl-4-nitro-1H-indol-3-yl)propanoic acid?
The canonical SMILES for 2-amino-3-(7-chloro-2-methyl-4-nitro-1H-indol-3-yl)propanoic acid is Cc1[nH]c2c(Cl)ccc([N+](=O)[O-])c2c1CC(N)C(=O)O.
What is the InChIKey of 2-amino-3-(7-chloro-2-methyl-4-nitro-1H-indol-3-yl)propanoic acid?
The InChIKey is OZKKTLOOVNXCAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3O4/c1-5-6(4-8(14)12(17)18)10-9(16(19)20)3-2-7(13)11(10)15-5/h2-3,8,15H,4,14H2,1H3,(H,17,18).
What are the key properties of 2-amino-3-(7-chloro-2-methyl-4-nitro-1H-indol-3-yl)propanoic acid?
2-amino-3-(7-chloro-2-methyl-4-nitro-1H-indol-3-yl)propanoic acid has a molecular weight of 297.70 g/mol, XLogP of 1.99, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(7-chloro-2-methyl-4-nitro-1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 122473694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).