1-(cyclohexylmethyl)-7-methoxyindole-3-carbonyl cyanide

C18H20N2O2 — CID 86613200

IUPAC1-(cyclohexylmethyl)-7-methoxyindole-3-carbonyl cyanide
SMILESCOc1cccc2c(C(=O)C#N)cn(CC3CCCCC3)c12
InChIInChI=1S/C18H20N2O2/c1-22-17-9-5-8-14-15(16(21)10-19)12-20(18(14)17)11-13-6-3-2-4-7-13/h5,8-9,12-13H,2-4,6-7,11H2,1H3
InChIKeyGTPFKPKUYQNOHM-UHFFFAOYSA-N
MW296.37 g/mol
LogP3.94
Rot. Bonds4

About 1-(cyclohexylmethyl)-7-methoxyindole-3-carbonyl cyanide

1-(cyclohexylmethyl)-7-methoxyindole-3-carbonyl cyanide (PubChem CID 86613200) has the molecular formula C18H20N2O2 and a molecular weight of 296.37 g/mol. Its IUPAC name is 1-(cyclohexylmethyl)-7-methoxyindole-3-carbonyl cyanide.

Molecular Properties

Compound Name1-(cyclohexylmethyl)-7-methoxyindole-3-carbonyl cyanide
PubChem CID86613200
Molecular FormulaC18H20N2O2
Molecular Weight296.37 g/mol
Exact Mass296.15
IUPAC Name1-(cyclohexylmethyl)-7-methoxyindole-3-carbonyl cyanide
SMILESCOc1cccc2c(C(=O)C#N)cn(CC3CCCCC3)c12
InChIInChI=1S/C18H20N2O2/c1-22-17-9-5-8-14-15(16(21)10-19)12-20(18(14)17)11-13-6-3-2-4-7-13/h5,8-9,12-13H,2-4,6-7,11H2,1H3
InChIKeyGTPFKPKUYQNOHM-UHFFFAOYSA-N
XLogP3.94
TPSA55.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[1-(cyclopentylmethyl)-7-methoxyindol-3-yl]-(4-ethylpiperazin-1-yl)methanone
CID 59016067
[(8aS)-8a-methyl-1,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-[1-(cyclohexylmethyl)-7-methoxyindol-3-yl]methanone
CID 52949820
[1-(cyclohexylmethyl)-7-methoxyindol-3-yl]-[(2R)-2-[(1S)-1-hydroxyethyl]-4-methylpiperazin-1-yl]methanone
CID 91453210
[1-(cyclohexylmethyl)-7-methoxyindol-3-yl]-[3-(fluoromethyl)piperazin-1-yl]methanone
CID 69491067
methyl 5-[1-(cyclohexylmethyl)-7-methoxyindol-3-yl]-1,3-thiazole-2-carboxylate
CID 68700705
[(6S,8aR)-6,8a-dimethyl-3,5,6,8-tetrahydro-1H-[1,3]thiazolo[3,4-a]pyrazin-7-yl]-[1-(cyclohexylmethyl)-7-methoxyindol-3-yl]methanone;hydrochloride
CID 52946150
7-chloro-1-(cyclohexylmethyl)indole-3-carboxylic acid
CID 68674009
methyl 1-(cyclohexylmethyl)indole-3-carboxylate
CID 124518894
[7-chloro-1-(cyclohexylmethyl)indol-3-yl]-(4-methylpiperazin-1-yl)methanone
CID 69490579
1-[1-[2-(dimethylamino)ethyl]-7-methoxyindol-3-yl]ethanone
CID 117098685
2-cyclohexyl-N-[(2,3-dimethoxyphenyl)methyl]acetamide
CID 46590599
N-[1-(cyclohexylmethyl)piperidin-4-yl]-2,3-dimethoxybenzamide
CID 24848457

Frequently Asked Questions

What is the IUPAC name of 1-(cyclohexylmethyl)-7-methoxyindole-3-carbonyl cyanide?
The IUPAC name of 1-(cyclohexylmethyl)-7-methoxyindole-3-carbonyl cyanide (CID 86613200) is 1-(cyclohexylmethyl)-7-methoxyindole-3-carbonyl cyanide.
What is the SMILES notation for 1-(cyclohexylmethyl)-7-methoxyindole-3-carbonyl cyanide?
The canonical SMILES for 1-(cyclohexylmethyl)-7-methoxyindole-3-carbonyl cyanide is COc1cccc2c(C(=O)C#N)cn(CC3CCCCC3)c12.
What is the InChIKey of 1-(cyclohexylmethyl)-7-methoxyindole-3-carbonyl cyanide?
The InChIKey is GTPFKPKUYQNOHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O2/c1-22-17-9-5-8-14-15(16(21)10-19)12-20(18(14)17)11-13-6-3-2-4-7-13/h5,8-9,12-13H,2-4,6-7,11H2,1H3.
What are the key properties of 1-(cyclohexylmethyl)-7-methoxyindole-3-carbonyl cyanide?
1-(cyclohexylmethyl)-7-methoxyindole-3-carbonyl cyanide has a molecular weight of 296.37 g/mol, XLogP of 3.94, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclohexylmethyl)-7-methoxyindole-3-carbonyl cyanide is sourced from PubChem (CID 86613200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).