2-amino-3-(1H-indol-3-yl)propanoyl isocyanate

C12H11N3O2 — CID 175429154

IUPAC2-amino-3-(1H-indol-3-yl)propanoyl isocyanate
SMILESNC(Cc1c[nH]c2ccccc12)C(=O)N=C=O
InChIInChI=1S/C12H11N3O2/c13-10(12(17)15-7-16)5-8-6-14-11-4-2-1-3-9(8)11/h1-4,6,10,14H,5,13H2
InChIKeyJICWDRHGKOKZBS-UHFFFAOYSA-N
MW229.24 g/mol
LogP0.90
Rot. Bonds3

About 2-amino-3-(1H-indol-3-yl)propanoyl isocyanate

2-amino-3-(1H-indol-3-yl)propanoyl isocyanate (PubChem CID 175429154) has the molecular formula C12H11N3O2 and a molecular weight of 229.24 g/mol. Its IUPAC name is 2-amino-3-(1H-indol-3-yl)propanoyl isocyanate.

Molecular Properties

Compound Name2-amino-3-(1H-indol-3-yl)propanoyl isocyanate
PubChem CID175429154
Molecular FormulaC12H11N3O2
Molecular Weight229.24 g/mol
Exact Mass229.09
IUPAC Name2-amino-3-(1H-indol-3-yl)propanoyl isocyanate
SMILESNC(Cc1c[nH]c2ccccc12)C(=O)N=C=O
InChIInChI=1S/C12H11N3O2/c13-10(12(17)15-7-16)5-8-6-14-11-4-2-1-3-9(8)11/h1-4,6,10,14H,5,13H2
InChIKeyJICWDRHGKOKZBS-UHFFFAOYSA-N
XLogP0.90
TPSA88.31 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.24
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

tris((2S)-2-amino-3-(1H-indol-3-yl)propanoate);chromium(3+)
CID 172797922
(2S)-2-amino-3-(1H-indol-3-yl)(1,2,3-13C3)propanoic acid
CID 162642150
(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid
CID 6305
(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;manganese
CID 159424306
CID 70188356
CID 70188356
(2R)-2-amino-3-(1H-indol-3-yl)propanoyl fluoride
CID 175991895
2-amino-3-(1H-indol-3-yl)propanoic acid;gold
CID 175305655
2-amino-3-(1H-indol-3-yl)propanoic acid;dihydrate
CID 86010535
sulfanyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate
CID 175583817
2-amino-3-(1H-indol-3-yl)propanoic acid;sulfuric acid
CID 19909490
(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;phenol
CID 160637775
2-amino-3-(1H-indol-3-yl)propanoic acid;2-aminopropanoic acid
CID 19078905

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(1H-indol-3-yl)propanoyl isocyanate?
The IUPAC name of 2-amino-3-(1H-indol-3-yl)propanoyl isocyanate (CID 175429154) is 2-amino-3-(1H-indol-3-yl)propanoyl isocyanate.
What is the SMILES notation for 2-amino-3-(1H-indol-3-yl)propanoyl isocyanate?
The canonical SMILES for 2-amino-3-(1H-indol-3-yl)propanoyl isocyanate is NC(Cc1c[nH]c2ccccc12)C(=O)N=C=O.
What is the InChIKey of 2-amino-3-(1H-indol-3-yl)propanoyl isocyanate?
The InChIKey is JICWDRHGKOKZBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O2/c13-10(12(17)15-7-16)5-8-6-14-11-4-2-1-3-9(8)11/h1-4,6,10,14H,5,13H2.
What are the key properties of 2-amino-3-(1H-indol-3-yl)propanoyl isocyanate?
2-amino-3-(1H-indol-3-yl)propanoyl isocyanate has a molecular weight of 229.24 g/mol, XLogP of 0.90, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(1H-indol-3-yl)propanoyl isocyanate is sourced from PubChem (CID 175429154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).