(2S)-2-amino-3-(6-chloro-4-nitro-1H-indol-3-yl)propanoic acid

C11H10ClN3O4 — CID 122473919

IUPAC(2S)-2-amino-3-(6-chloro-4-nitro-1H-indol-3-yl)propanoic acid
SMILESN[C@@H](Cc1c[nH]c2cc(Cl)cc([N+](=O)[O-])c12)C(=O)O
InChIInChI=1S/C11H10ClN3O4/c12-6-2-8-10(9(3-6)15(18)19)5(4-14-8)1-7(13)11(16)17/h2-4,7,14H,1,13H2,(H,16,17)/t7-/m0/s1
InChIKeyDAQMLMRJRPFYHZ-ZETCQYMHSA-N
MW283.67 g/mol
LogP1.68
Rot. Bonds4

About (2S)-2-amino-3-(6-chloro-4-nitro-1H-indol-3-yl)propanoic acid

(2S)-2-amino-3-(6-chloro-4-nitro-1H-indol-3-yl)propanoic acid (PubChem CID 122473919) has the molecular formula C11H10ClN3O4 and a molecular weight of 283.67 g/mol. Its IUPAC name is (2S)-2-amino-3-(6-chloro-4-nitro-1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-(6-chloro-4-nitro-1H-indol-3-yl)propanoic acid
PubChem CID122473919
Molecular FormulaC11H10ClN3O4
Molecular Weight283.67 g/mol
Exact Mass283.04
IUPAC Name(2S)-2-amino-3-(6-chloro-4-nitro-1H-indol-3-yl)propanoic acid
SMILESN[C@@H](Cc1c[nH]c2cc(Cl)cc([N+](=O)[O-])c12)C(=O)O
InChIInChI=1S/C11H10ClN3O4/c12-6-2-8-10(9(3-6)15(18)19)5(4-14-8)1-7(13)11(16)17/h2-4,7,14H,1,13H2,(H,16,17)/t7-/m0/s1
InChIKeyDAQMLMRJRPFYHZ-ZETCQYMHSA-N
XLogP1.68
TPSA122.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.67
LogP ≤ 51.68
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-(6-hydroxy-4-nitro-1H-indol-3-yl)propanoic acid
CID 122473679
(2S)-2-amino-3-(6-ethynyl-4-nitro-1H-indol-3-yl)propanoic acid
CID 122473774
(2S)-2-amino-3-(6-chloro-4-hydroxy-1H-indol-3-yl)propanoic acid
CID 162744818
2-amino-3-(5-methyl-4-nitro-1H-indol-3-yl)propanoic acid
CID 122473699
2-amino-3-(7-fluoro-4-nitro-1H-indol-3-yl)propanoic acid
CID 122473693
(2S)-2-amino-3-(6-bromo-1H-indol-3-yl)propanoic acid;(2S)-2-amino-3-(6-bromo-4-nitro-1H-indol-3-yl)propanoic acid;6-bromo-1H-indole
CID 160587107
(2S)-2-amino-3-(4-amino-7-nitro-1H-indol-3-yl)propanoic acid
CID 122473852
(2S)-2-amino-3-(5-ethynyl-4-nitro-1H-indol-3-yl)propanoic acid
CID 122473703
2-amino-3-(6-chloro-1H-indol-3-yl)propanoic acid;ethane
CID 145142461
2-amino-3-(7-methylsulfanyl-4-nitro-1H-indol-3-yl)propanoic acid
CID 122473744
(2S)-2-amino-3-(4,6-dimethyl-1H-indol-3-yl)propanoic acid
CID 96598910
(2S)-2-amino-3-(7-methoxy-4-nitro-1H-indol-3-yl)propanoic acid
CID 122473904

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(6-chloro-4-nitro-1H-indol-3-yl)propanoic acid?
The IUPAC name of (2S)-2-amino-3-(6-chloro-4-nitro-1H-indol-3-yl)propanoic acid (CID 122473919) is (2S)-2-amino-3-(6-chloro-4-nitro-1H-indol-3-yl)propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-(6-chloro-4-nitro-1H-indol-3-yl)propanoic acid?
The canonical SMILES for (2S)-2-amino-3-(6-chloro-4-nitro-1H-indol-3-yl)propanoic acid is N[C@@H](Cc1c[nH]c2cc(Cl)cc([N+](=O)[O-])c12)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-(6-chloro-4-nitro-1H-indol-3-yl)propanoic acid?
The InChIKey is DAQMLMRJRPFYHZ-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H10ClN3O4/c12-6-2-8-10(9(3-6)15(18)19)5(4-14-8)1-7(13)11(16)17/h2-4,7,14H,1,13H2,(H,16,17)/t7-/m0/s1.
What are the key properties of (2S)-2-amino-3-(6-chloro-4-nitro-1H-indol-3-yl)propanoic acid?
(2S)-2-amino-3-(6-chloro-4-nitro-1H-indol-3-yl)propanoic acid has a molecular weight of 283.67 g/mol, XLogP of 1.68, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(6-chloro-4-nitro-1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 122473919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).