3-isocyanato-5-methoxyindole-1-carboxamide

C11H9N3O3 — CID 86673801

IUPAC3-isocyanato-5-methoxyindole-1-carboxamide
SMILESCOc1ccc2c(c1)c(N=C=O)cn2C(N)=O
InChIInChI=1S/C11H9N3O3/c1-17-7-2-3-10-8(4-7)9(13-6-15)5-14(10)11(12)16/h2-5H,1H3,(H2,12,16)
InChIKeyWAKQNENIMUFCEQ-UHFFFAOYSA-N
MW231.21 g/mol
LogP1.54
Rot. Bonds2

About 3-isocyanato-5-methoxyindole-1-carboxamide

3-isocyanato-5-methoxyindole-1-carboxamide (PubChem CID 86673801) has the molecular formula C11H9N3O3 and a molecular weight of 231.21 g/mol. Its IUPAC name is 3-isocyanato-5-methoxyindole-1-carboxamide.

Molecular Properties

Compound Name3-isocyanato-5-methoxyindole-1-carboxamide
PubChem CID86673801
Molecular FormulaC11H9N3O3
Molecular Weight231.21 g/mol
Exact Mass231.06
IUPAC Name3-isocyanato-5-methoxyindole-1-carboxamide
SMILESCOc1ccc2c(c1)c(N=C=O)cn2C(N)=O
InChIInChI=1S/C11H9N3O3/c1-17-7-2-3-10-8(4-7)9(13-6-15)5-14(10)11(12)16/h2-5H,1H3,(H2,12,16)
InChIKeyWAKQNENIMUFCEQ-UHFFFAOYSA-N
XLogP1.54
TPSA86.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.21
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-isocyanato-5-methoxyindole-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-isocyanato-5-methoxyindole-1-carboxamide?
The IUPAC name of 3-isocyanato-5-methoxyindole-1-carboxamide (CID 86673801) is 3-isocyanato-5-methoxyindole-1-carboxamide.
What is the SMILES notation for 3-isocyanato-5-methoxyindole-1-carboxamide?
The canonical SMILES for 3-isocyanato-5-methoxyindole-1-carboxamide is COc1ccc2c(c1)c(N=C=O)cn2C(N)=O.
What is the InChIKey of 3-isocyanato-5-methoxyindole-1-carboxamide?
The InChIKey is WAKQNENIMUFCEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N3O3/c1-17-7-2-3-10-8(4-7)9(13-6-15)5-14(10)11(12)16/h2-5H,1H3,(H2,12,16).
What are the key properties of 3-isocyanato-5-methoxyindole-1-carboxamide?
3-isocyanato-5-methoxyindole-1-carboxamide has a molecular weight of 231.21 g/mol, XLogP of 1.54, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-isocyanato-5-methoxyindole-1-carboxamide is sourced from PubChem (CID 86673801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).