6-(isocyanomethyl)-1,2,3-trimethylindole

C13H14N2 — CID 83485141

IUPAC6-(isocyanomethyl)-1,2,3-trimethylindole
SMILES[C-]#[N+]Cc1ccc2c(C)c(C)n(C)c2c1
InChIInChI=1S/C13H14N2/c1-9-10(2)15(4)13-7-11(8-14-3)5-6-12(9)13/h5-7H,8H2,1-2,4H3
InChIKeyAKMMQHBCXLHQNM-UHFFFAOYSA-N
MW198.27 g/mol
LogP3.21
Rot. Bonds1

About 6-(isocyanomethyl)-1,2,3-trimethylindole

6-(isocyanomethyl)-1,2,3-trimethylindole (PubChem CID 83485141) has the molecular formula C13H14N2 and a molecular weight of 198.27 g/mol. Its IUPAC name is 6-(isocyanomethyl)-1,2,3-trimethylindole.

Molecular Properties

Compound Name6-(isocyanomethyl)-1,2,3-trimethylindole
PubChem CID83485141
Molecular FormulaC13H14N2
Molecular Weight198.27 g/mol
Exact Mass198.12
IUPAC Name6-(isocyanomethyl)-1,2,3-trimethylindole
SMILES[C-]#[N+]Cc1ccc2c(C)c(C)n(C)c2c1
InChIInChI=1S/C13H14N2/c1-9-10(2)15(4)13-7-11(8-14-3)5-6-12(9)13/h5-7H,8H2,1-2,4H3
InChIKeyAKMMQHBCXLHQNM-UHFFFAOYSA-N
XLogP3.21
TPSA9.29 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.27
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

1-(1,2,3-trimethylindol-6-yl)propan-2-amine
CID 117308494
2-(1,2,3-trimethylindol-6-yl)ethanamine
CID 82397040
2-methyl-3-(1,2,3-trimethylindol-6-yl)propanoic acid
CID 117365476
1-(1,2,3-trimethylindol-6-yl)ethanol
CID 117291889
1-(1,2,3-trimethylindol-5-yl)propan-2-amine
CID 115006318
3-amino-3-(1,2,3-trimethylindol-6-yl)propanoic acid
CID 117368315
6-isocyanato-1,2,3-trimethylindole
CID 83916086
ethane;1,2,3-trimethylindole
CID 91590745
ethane;tris(ethane-1,1-diol);tris(1,2,3-trimethylindole)
CID 160660144
1,2,3,5-tetramethylindol-6-amine
CID 15758362
[1-methyl-5-(1,2,3-trimethylindol-6-yl)pyrrolidin-3-yl]methanamine
CID 117431684
6,18-diethyl-3,15-dimethyl-3,15-diazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(22),16(21),17,19,23-undecaene
CID 70938443

Frequently Asked Questions

What is the IUPAC name of 6-(isocyanomethyl)-1,2,3-trimethylindole?
The IUPAC name of 6-(isocyanomethyl)-1,2,3-trimethylindole (CID 83485141) is 6-(isocyanomethyl)-1,2,3-trimethylindole.
What is the SMILES notation for 6-(isocyanomethyl)-1,2,3-trimethylindole?
The canonical SMILES for 6-(isocyanomethyl)-1,2,3-trimethylindole is [C-]#[N+]Cc1ccc2c(C)c(C)n(C)c2c1.
What is the InChIKey of 6-(isocyanomethyl)-1,2,3-trimethylindole?
The InChIKey is AKMMQHBCXLHQNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2/c1-9-10(2)15(4)13-7-11(8-14-3)5-6-12(9)13/h5-7H,8H2,1-2,4H3.
What are the key properties of 6-(isocyanomethyl)-1,2,3-trimethylindole?
6-(isocyanomethyl)-1,2,3-trimethylindole has a molecular weight of 198.27 g/mol, XLogP of 3.21, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(isocyanomethyl)-1,2,3-trimethylindole is sourced from PubChem (CID 83485141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).