2-amino-3-(4-iodooxy-1,2-dimethyl-7-nitrosoindol-3-yl)propanoic acid

C13H14IN3O4 — CID 174117223

IUPAC2-amino-3-(4-iodooxy-1,2-dimethyl-7-nitrosoindol-3-yl)propanoic acid
SMILESCc1c(CC(N)C(=O)O)c2c(OI)ccc(N=O)c2n1C
InChIInChI=1S/C13H14IN3O4/c1-6-7(5-8(15)13(18)19)11-10(21-14)4-3-9(16-20)12(11)17(6)2/h3-4,8H,5,15H2,1-2H3,(H,18,19)
InChIKeyCREWJCJCCVOQKR-UHFFFAOYSA-N
MW403.18 g/mol
LogP2.57
Rot. Bonds5

About 2-amino-3-(4-iodooxy-1,2-dimethyl-7-nitrosoindol-3-yl)propanoic acid

2-amino-3-(4-iodooxy-1,2-dimethyl-7-nitrosoindol-3-yl)propanoic acid (PubChem CID 174117223) has the molecular formula C13H14IN3O4 and a molecular weight of 403.18 g/mol. Its IUPAC name is 2-amino-3-(4-iodooxy-1,2-dimethyl-7-nitrosoindol-3-yl)propanoic acid.

Molecular Properties

Compound Name2-amino-3-(4-iodooxy-1,2-dimethyl-7-nitrosoindol-3-yl)propanoic acid
PubChem CID174117223
Molecular FormulaC13H14IN3O4
Molecular Weight403.18 g/mol
Exact Mass403.00
IUPAC Name2-amino-3-(4-iodooxy-1,2-dimethyl-7-nitrosoindol-3-yl)propanoic acid
SMILESCc1c(CC(N)C(=O)O)c2c(OI)ccc(N=O)c2n1C
InChIInChI=1S/C13H14IN3O4/c1-6-7(5-8(15)13(18)19)11-10(21-14)4-3-9(16-20)12(11)17(6)2/h3-4,8H,5,15H2,1-2H3,(H,18,19)
InChIKeyCREWJCJCCVOQKR-UHFFFAOYSA-N
XLogP2.57
TPSA106.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.18
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-amino-3-(5-methoxy-1,2-dimethyl-4-nitroindol-3-yl)propanoic acid
CID 122473961
2-amino-3-(7-fluoro-1,2-dimethyl-4-nitroindol-3-yl)propanoic acid
CID 122473821
2-amino-3-(2-bromo-7-methoxy-1,4-dimethylindol-3-yl)propanoic acid
CID 84646705
2-amino-3-(7-ethenyl-1,2-dimethyl-4-nitroindol-3-yl)propanoic acid
CID 122473649
2-amino-3-(1,2,4-trimethyl-6-phenylindol-3-yl)propanoic acid
CID 174117234
2-amino-3-(5-amino-1,2-dimethyl-4-nitroindol-3-yl)propanoic acid
CID 122473907
2-amino-3-(2,3,6-trimethylphenyl)propanoic acid
CID 122505443
3-(4,7-diamino-1,2-dimethylindol-3-yl)-2-(methylamino)propanoic acid
CID 174117212
2-amino-3-(5-chloro-1,2-dimethylindol-3-yl)propanoic acid
CID 122499642
2-amino-3-(6-amino-1,2-dimethyl-4-nitroindol-3-yl)propanoic acid
CID 122473822
3-amino-4-(7-amino-4-ethynyl-1,2-dimethylindol-3-yl)butan-2-one
CID 174117279
2-amino-3-(6-methoxy-1-methyl-4-nitrosoindol-3-yl)propanoic acid
CID 175620011

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(4-iodooxy-1,2-dimethyl-7-nitrosoindol-3-yl)propanoic acid?
The IUPAC name of 2-amino-3-(4-iodooxy-1,2-dimethyl-7-nitrosoindol-3-yl)propanoic acid (CID 174117223) is 2-amino-3-(4-iodooxy-1,2-dimethyl-7-nitrosoindol-3-yl)propanoic acid.
What is the SMILES notation for 2-amino-3-(4-iodooxy-1,2-dimethyl-7-nitrosoindol-3-yl)propanoic acid?
The canonical SMILES for 2-amino-3-(4-iodooxy-1,2-dimethyl-7-nitrosoindol-3-yl)propanoic acid is Cc1c(CC(N)C(=O)O)c2c(OI)ccc(N=O)c2n1C.
What is the InChIKey of 2-amino-3-(4-iodooxy-1,2-dimethyl-7-nitrosoindol-3-yl)propanoic acid?
The InChIKey is CREWJCJCCVOQKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14IN3O4/c1-6-7(5-8(15)13(18)19)11-10(21-14)4-3-9(16-20)12(11)17(6)2/h3-4,8H,5,15H2,1-2H3,(H,18,19).
What are the key properties of 2-amino-3-(4-iodooxy-1,2-dimethyl-7-nitrosoindol-3-yl)propanoic acid?
2-amino-3-(4-iodooxy-1,2-dimethyl-7-nitrosoindol-3-yl)propanoic acid has a molecular weight of 403.18 g/mol, XLogP of 2.57, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(4-iodooxy-1,2-dimethyl-7-nitrosoindol-3-yl)propanoic acid is sourced from PubChem (CID 174117223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).