3-isocyanato-7-methoxy-4-methyl-1H-indole

C11H10N2O2 — CID 84619822

IUPAC3-isocyanato-7-methoxy-4-methyl-1H-indole
SMILESCOc1ccc(C)c2c(N=C=O)c[nH]c12
InChIInChI=1S/C11H10N2O2/c1-7-3-4-9(15-2)11-10(7)8(5-12-11)13-6-14/h3-5,12H,1-2H3
InChIKeyZOFKYPPTYUREPP-UHFFFAOYSA-N
MW202.21 g/mol
LogP2.45
Rot. Bonds2

About 3-isocyanato-7-methoxy-4-methyl-1H-indole

3-isocyanato-7-methoxy-4-methyl-1H-indole (PubChem CID 84619822) has the molecular formula C11H10N2O2 and a molecular weight of 202.21 g/mol. Its IUPAC name is 3-isocyanato-7-methoxy-4-methyl-1H-indole.

Molecular Properties

Compound Name3-isocyanato-7-methoxy-4-methyl-1H-indole
PubChem CID84619822
Molecular FormulaC11H10N2O2
Molecular Weight202.21 g/mol
Exact Mass202.07
IUPAC Name3-isocyanato-7-methoxy-4-methyl-1H-indole
SMILESCOc1ccc(C)c2c(N=C=O)c[nH]c12
InChIInChI=1S/C11H10N2O2/c1-7-3-4-9(15-2)11-10(7)8(5-12-11)13-6-14/h3-5,12H,1-2H3
InChIKeyZOFKYPPTYUREPP-UHFFFAOYSA-N
XLogP2.45
TPSA54.45 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.21
LogP ≤ 52.45
H-Bond Donors ≤ 51
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

3-isocyanato-4-methyl-1H-indole
CID 83914581
3-isocyanato-7-methyl-1H-indole
CID 83914578
2-amino-3-(7-methoxy-4-methyl-1H-indol-3-yl)propanoic acid
CID 82383509
8-methoxy-5-methyl-1H-quinoline-4-thione
CID 84620575
5,8-dimethoxy-4-oxo-1H-quinoline-3-carbonitrile
CID 22466603
3-bromo-4,7-dimethoxy-1H-indole
CID 13285273
(7-methoxy-4-methyl-1H-indol-3-yl)-piperazin-1-ylmethanone
CID 96679890
[1-(7-methoxy-4-methyl-1H-indol-3-yl)cyclopentyl]methanamine
CID 82500166
3-isocyanato-5-methoxy-1H-indole
CID 83915351
7-methoxy-3,4-dimethyl-1H-indole-2-carbaldehyde
CID 82373470
7-methoxy-4-methyl-3-(pyrrolidin-3-ylmethyl)-1H-indole
CID 84631561
2-chloro-1-isocyanato-3-methoxybenzene
CID 21184848

Frequently Asked Questions

What is the IUPAC name of 3-isocyanato-7-methoxy-4-methyl-1H-indole?
The IUPAC name of 3-isocyanato-7-methoxy-4-methyl-1H-indole (CID 84619822) is 3-isocyanato-7-methoxy-4-methyl-1H-indole.
What is the SMILES notation for 3-isocyanato-7-methoxy-4-methyl-1H-indole?
The canonical SMILES for 3-isocyanato-7-methoxy-4-methyl-1H-indole is COc1ccc(C)c2c(N=C=O)c[nH]c12.
What is the InChIKey of 3-isocyanato-7-methoxy-4-methyl-1H-indole?
The InChIKey is ZOFKYPPTYUREPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O2/c1-7-3-4-9(15-2)11-10(7)8(5-12-11)13-6-14/h3-5,12H,1-2H3.
What are the key properties of 3-isocyanato-7-methoxy-4-methyl-1H-indole?
3-isocyanato-7-methoxy-4-methyl-1H-indole has a molecular weight of 202.21 g/mol, XLogP of 2.45, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-isocyanato-7-methoxy-4-methyl-1H-indole is sourced from PubChem (CID 84619822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).