2-isocyanato-1,7-dimethylindole

C11H10N2O — CID 83817553

IUPAC2-isocyanato-1,7-dimethylindole
SMILESCc1cccc2cc(N=C=O)n(C)c12
InChIInChI=1S/C11H10N2O/c1-8-4-3-5-9-6-10(12-7-14)13(2)11(8)9/h3-6H,1-2H3
InChIKeyFAEZPCZMQQWRGQ-UHFFFAOYSA-N
MW186.21 g/mol
LogP2.45
Rot. Bonds1

About 2-isocyanato-1,7-dimethylindole

2-isocyanato-1,7-dimethylindole (PubChem CID 83817553) has the molecular formula C11H10N2O and a molecular weight of 186.21 g/mol. Its IUPAC name is 2-isocyanato-1,7-dimethylindole.

Molecular Properties

Compound Name2-isocyanato-1,7-dimethylindole
PubChem CID83817553
Molecular FormulaC11H10N2O
Molecular Weight186.21 g/mol
Exact Mass186.08
IUPAC Name2-isocyanato-1,7-dimethylindole
SMILESCc1cccc2cc(N=C=O)n(C)c12
InChIInChI=1S/C11H10N2O/c1-8-4-3-5-9-6-10(12-7-14)13(2)11(8)9/h3-6H,1-2H3
InChIKeyFAEZPCZMQQWRGQ-UHFFFAOYSA-N
XLogP2.45
TPSA34.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 52.45
H-Bond Donors ≤ 50
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

7-fluoro-2-isocyanato-1-methylindole
CID 83817920
2-isocyanato-7-methyl-1-benzofuran
CID 83816438
5-isocyanato-1-methyl-3-(2-methylphenyl)pyrazole
CID 83917004
N-[(1,7-dimethylindol-2-yl)methyl]ethanamine
CID 117186537
2-[(1,7-dimethylindole-2-carbonyl)amino]acetic acid
CID 110835889
3-(1,7-dimethylindol-2-yl)-2-methylpropanoic acid
CID 83859980
5-(1,7-dimethylindol-2-yl)-1-methylpyrazole-3-carboxylic acid
CID 115107937
2-isocyanato-3-methylphenol
CID 45082878
5-isocyanato-3-methyl-1-phenylpyrazole
CID 82076309
2-isocyanato-1-methyl-3-phenylbenzene
CID 141171995
1-(1,7-dimethylindol-2-yl)butan-2-amine;hydrochloride
CID 170890669
(4,4-difluoropiperidin-1-yl)-(1,7-dimethylindol-2-yl)methanone
CID 72848626

Frequently Asked Questions

What is the IUPAC name of 2-isocyanato-1,7-dimethylindole?
The IUPAC name of 2-isocyanato-1,7-dimethylindole (CID 83817553) is 2-isocyanato-1,7-dimethylindole.
What is the SMILES notation for 2-isocyanato-1,7-dimethylindole?
The canonical SMILES for 2-isocyanato-1,7-dimethylindole is Cc1cccc2cc(N=C=O)n(C)c12.
What is the InChIKey of 2-isocyanato-1,7-dimethylindole?
The InChIKey is FAEZPCZMQQWRGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O/c1-8-4-3-5-9-6-10(12-7-14)13(2)11(8)9/h3-6H,1-2H3.
What are the key properties of 2-isocyanato-1,7-dimethylindole?
2-isocyanato-1,7-dimethylindole has a molecular weight of 186.21 g/mol, XLogP of 2.45, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isocyanato-1,7-dimethylindole is sourced from PubChem (CID 83817553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).