3-isocyanato-4-methyl-1H-indole

C10H8N2O — CID 83914581

IUPAC3-isocyanato-4-methyl-1H-indole
SMILESCc1cccc2[nH]cc(N=C=O)c12
InChIInChI=1S/C10H8N2O/c1-7-3-2-4-8-10(7)9(5-11-8)12-6-13/h2-5,11H,1H3
InChIKeyUEVPDMDCCMKTBD-UHFFFAOYSA-N
MW172.19 g/mol
LogP2.44
Rot. Bonds1

About 3-isocyanato-4-methyl-1H-indole

3-isocyanato-4-methyl-1H-indole (PubChem CID 83914581) has the molecular formula C10H8N2O and a molecular weight of 172.19 g/mol. Its IUPAC name is 3-isocyanato-4-methyl-1H-indole.

Molecular Properties

Compound Name3-isocyanato-4-methyl-1H-indole
PubChem CID83914581
Molecular FormulaC10H8N2O
Molecular Weight172.19 g/mol
Exact Mass172.06
IUPAC Name3-isocyanato-4-methyl-1H-indole
SMILESCc1cccc2[nH]cc(N=C=O)c12
InChIInChI=1S/C10H8N2O/c1-7-3-2-4-8-10(7)9(5-11-8)12-6-13/h2-5,11H,1H3
InChIKeyUEVPDMDCCMKTBD-UHFFFAOYSA-N
XLogP2.44
TPSA45.22 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.19
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-isocyanato-4-methyl-1H-indole?
The IUPAC name of 3-isocyanato-4-methyl-1H-indole (CID 83914581) is 3-isocyanato-4-methyl-1H-indole.
What is the SMILES notation for 3-isocyanato-4-methyl-1H-indole?
The canonical SMILES for 3-isocyanato-4-methyl-1H-indole is Cc1cccc2[nH]cc(N=C=O)c12.
What is the InChIKey of 3-isocyanato-4-methyl-1H-indole?
The InChIKey is UEVPDMDCCMKTBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2O/c1-7-3-2-4-8-10(7)9(5-11-8)12-6-13/h2-5,11H,1H3.
What are the key properties of 3-isocyanato-4-methyl-1H-indole?
3-isocyanato-4-methyl-1H-indole has a molecular weight of 172.19 g/mol, XLogP of 2.44, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-isocyanato-4-methyl-1H-indole is sourced from PubChem (CID 83914581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).