6-chloro-3-(isocyanomethyl)-1H-indole

C10H7ClN2 — CID 83483881

IUPAC6-chloro-3-(isocyanomethyl)-1H-indole
SMILES[C-]#[N+]Cc1c[nH]c2cc(Cl)ccc12
InChIInChI=1S/C10H7ClN2/c1-12-5-7-6-13-10-4-8(11)2-3-9(7)10/h2-4,6,13H,5H2
InChIKeyJLZUKUAGKOSCSS-UHFFFAOYSA-N
MW190.63 g/mol
LogP3.24
Rot. Bonds1

About 6-chloro-3-(isocyanomethyl)-1H-indole

6-chloro-3-(isocyanomethyl)-1H-indole (PubChem CID 83483881) has the molecular formula C10H7ClN2 and a molecular weight of 190.63 g/mol. Its IUPAC name is 6-chloro-3-(isocyanomethyl)-1H-indole.

Molecular Properties

Compound Name6-chloro-3-(isocyanomethyl)-1H-indole
PubChem CID83483881
Molecular FormulaC10H7ClN2
Molecular Weight190.63 g/mol
Exact Mass190.03
IUPAC Name6-chloro-3-(isocyanomethyl)-1H-indole
SMILES[C-]#[N+]Cc1c[nH]c2cc(Cl)ccc12
InChIInChI=1S/C10H7ClN2/c1-12-5-7-6-13-10-4-8(11)2-3-9(7)10/h2-4,6,13H,5H2
InChIKeyJLZUKUAGKOSCSS-UHFFFAOYSA-N
XLogP3.24
TPSA20.15 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.63
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-(isocyanomethyl)-1H-indole?
The IUPAC name of 6-chloro-3-(isocyanomethyl)-1H-indole (CID 83483881) is 6-chloro-3-(isocyanomethyl)-1H-indole.
What is the SMILES notation for 6-chloro-3-(isocyanomethyl)-1H-indole?
The canonical SMILES for 6-chloro-3-(isocyanomethyl)-1H-indole is [C-]#[N+]Cc1c[nH]c2cc(Cl)ccc12.
What is the InChIKey of 6-chloro-3-(isocyanomethyl)-1H-indole?
The InChIKey is JLZUKUAGKOSCSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClN2/c1-12-5-7-6-13-10-4-8(11)2-3-9(7)10/h2-4,6,13H,5H2.
What are the key properties of 6-chloro-3-(isocyanomethyl)-1H-indole?
6-chloro-3-(isocyanomethyl)-1H-indole has a molecular weight of 190.63 g/mol, XLogP of 3.24, 1 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-(isocyanomethyl)-1H-indole is sourced from PubChem (CID 83483881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).