3-isocyanato-5-methoxy-1H-indole

C10H8N2O2 — CID 83915351

IUPAC3-isocyanato-5-methoxy-1H-indole
SMILESCOc1ccc2[nH]cc(N=C=O)c2c1
InChIInChI=1S/C10H8N2O2/c1-14-7-2-3-9-8(4-7)10(5-11-9)12-6-13/h2-5,11H,1H3
InChIKeyAHOXRRDAWONAMX-UHFFFAOYSA-N
MW188.19 g/mol
LogP2.14
Rot. Bonds2

About 3-isocyanato-5-methoxy-1H-indole

3-isocyanato-5-methoxy-1H-indole (PubChem CID 83915351) has the molecular formula C10H8N2O2 and a molecular weight of 188.19 g/mol. Its IUPAC name is 3-isocyanato-5-methoxy-1H-indole.

Molecular Properties

Compound Name3-isocyanato-5-methoxy-1H-indole
PubChem CID83915351
Molecular FormulaC10H8N2O2
Molecular Weight188.19 g/mol
Exact Mass188.06
IUPAC Name3-isocyanato-5-methoxy-1H-indole
SMILESCOc1ccc2[nH]cc(N=C=O)c2c1
InChIInChI=1S/C10H8N2O2/c1-14-7-2-3-9-8(4-7)10(5-11-9)12-6-13/h2-5,11H,1H3
InChIKeyAHOXRRDAWONAMX-UHFFFAOYSA-N
XLogP2.14
TPSA54.45 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.19
LogP ≤ 52.14
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-bromo-5-methoxy-1H-indole;ethane
CID 145418707
5-methoxy-3-propan-2-yl-1H-indole;oxalic acid
CID 19389680
(2R)-3,3,3-trifluoro-2-(5-methoxy-1H-indol-3-yl)propanoic acid
CID 98042413
6-methoxy-1H-quinolin-4-one isocyanate
CID 19004901
2-(5-methoxy-1H-indol-3-yl)-2-oxoacetamide
CID 44719462
2-(5-methoxy-1H-indol-3-yl)-2-(methylamino)acetonitrile
CID 84817572
(5-methoxy-1H-indol-3-yl)-(4-methoxyphenyl)methanone
CID 43340483
2-[(5-methoxy-1H-indol-3-yl)sulfanyl]ethanamine
CID 13089119
2-(5-methoxy-1H-indol-3-yl)-2-oxoacetaldehyde
CID 50901388
1-isocyanato-4-methoxy-2-(trifluoromethyl)benzene
CID 155977708
(2S)-2-amino-2-(5-methoxy-1H-indol-3-yl)ethanol;hydrochloride
CID 171199760
3-(2-ethoxyethyl)-5-methoxy-1H-indole
CID 167475271

Frequently Asked Questions

What is the IUPAC name of 3-isocyanato-5-methoxy-1H-indole?
The IUPAC name of 3-isocyanato-5-methoxy-1H-indole (CID 83915351) is 3-isocyanato-5-methoxy-1H-indole.
What is the SMILES notation for 3-isocyanato-5-methoxy-1H-indole?
The canonical SMILES for 3-isocyanato-5-methoxy-1H-indole is COc1ccc2[nH]cc(N=C=O)c2c1.
What is the InChIKey of 3-isocyanato-5-methoxy-1H-indole?
The InChIKey is AHOXRRDAWONAMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2O2/c1-14-7-2-3-9-8(4-7)10(5-11-9)12-6-13/h2-5,11H,1H3.
What are the key properties of 3-isocyanato-5-methoxy-1H-indole?
3-isocyanato-5-methoxy-1H-indole has a molecular weight of 188.19 g/mol, XLogP of 2.14, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-isocyanato-5-methoxy-1H-indole is sourced from PubChem (CID 83915351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).