3-(1-cyclohexyl-2-nitroethyl)-5-methoxy-2-methyl-1H-indole

C18H24N2O3 — CID 101392786

IUPAC3-(1-cyclohexyl-2-nitroethyl)-5-methoxy-2-methyl-1H-indole
SMILESCOc1ccc2[nH]c(C)c(C(C[N+](=O)[O-])C3CCCCC3)c2c1
InChIInChI=1S/C18H24N2O3/c1-12-18(15-10-14(23-2)8-9-17(15)19-12)16(11-20(21)22)13-6-4-3-5-7-13/h8-10,13,16,19H,3-7,11H2,1-2H3
InChIKeyZLWGRFWIRMGVFT-UHFFFAOYSA-N
MW316.40 g/mol
LogP4.43
Rot. Bonds5

About 3-(1-cyclohexyl-2-nitroethyl)-5-methoxy-2-methyl-1H-indole

3-(1-cyclohexyl-2-nitroethyl)-5-methoxy-2-methyl-1H-indole (PubChem CID 101392786) has the molecular formula C18H24N2O3 and a molecular weight of 316.40 g/mol. Its IUPAC name is 3-(1-cyclohexyl-2-nitroethyl)-5-methoxy-2-methyl-1H-indole.

Molecular Properties

Compound Name3-(1-cyclohexyl-2-nitroethyl)-5-methoxy-2-methyl-1H-indole
PubChem CID101392786
Molecular FormulaC18H24N2O3
Molecular Weight316.40 g/mol
Exact Mass316.18
IUPAC Name3-(1-cyclohexyl-2-nitroethyl)-5-methoxy-2-methyl-1H-indole
SMILESCOc1ccc2[nH]c(C)c(C(C[N+](=O)[O-])C3CCCCC3)c2c1
InChIInChI=1S/C18H24N2O3/c1-12-18(15-10-14(23-2)8-9-17(15)19-12)16(11-20(21)22)13-6-4-3-5-7-13/h8-10,13,16,19H,3-7,11H2,1-2H3
InChIKeyZLWGRFWIRMGVFT-UHFFFAOYSA-N
XLogP4.43
TPSA68.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-cyclohexyl-2-(5-methoxy-2-methyl-1H-indol-3-yl)acetamide
CID 113212089
3-[2-(4-cyclohexylpiperidin-1-yl)ethyl]-5-methoxy-2-methyl-1H-indole
CID 21313343
1-(5-methoxy-2-methyl-1H-indol-3-yl)-2-methylpropan-1-amine
CID 82279305
2-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 3586267
N-[3-(5-methoxy-2-methyl-1H-indol-3-yl)propyl]cyclopropanamine
CID 98032942
2-[(5-methoxy-2-methyl-1H-indol-3-yl)methyl]cyclopentan-1-ol
CID 84637812
N-[(5-methoxy-2-methyl-1H-indol-3-yl)methyl]propan-2-amine
CID 65335671
N-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]cyclobutanecarboxamide
CID 113086137
N-(7-methoxy-1,2,3,4-tetrahydrocyclopenta[b]indol-2-yl)cyclohexanecarboxamide
CID 84580174
5-methoxy-2-methyl-3-[2-(2-methylpiperidin-1-yl)ethyl]-1H-indole;hydrochloride
CID 21313363
2-(5-methoxy-2-methyl-1H-indol-3-yl)-3-oxo-3-phenylpropanoyl chloride
CID 57137228
[2-(5-methoxy-2-methyl-1H-indol-3-yl)-2-oxoethyl]-dimethylazanium
CID 3714980

Frequently Asked Questions

What is the IUPAC name of 3-(1-cyclohexyl-2-nitroethyl)-5-methoxy-2-methyl-1H-indole?
The IUPAC name of 3-(1-cyclohexyl-2-nitroethyl)-5-methoxy-2-methyl-1H-indole (CID 101392786) is 3-(1-cyclohexyl-2-nitroethyl)-5-methoxy-2-methyl-1H-indole.
What is the SMILES notation for 3-(1-cyclohexyl-2-nitroethyl)-5-methoxy-2-methyl-1H-indole?
The canonical SMILES for 3-(1-cyclohexyl-2-nitroethyl)-5-methoxy-2-methyl-1H-indole is COc1ccc2[nH]c(C)c(C(C[N+](=O)[O-])C3CCCCC3)c2c1.
What is the InChIKey of 3-(1-cyclohexyl-2-nitroethyl)-5-methoxy-2-methyl-1H-indole?
The InChIKey is ZLWGRFWIRMGVFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O3/c1-12-18(15-10-14(23-2)8-9-17(15)19-12)16(11-20(21)22)13-6-4-3-5-7-13/h8-10,13,16,19H,3-7,11H2,1-2H3.
What are the key properties of 3-(1-cyclohexyl-2-nitroethyl)-5-methoxy-2-methyl-1H-indole?
3-(1-cyclohexyl-2-nitroethyl)-5-methoxy-2-methyl-1H-indole has a molecular weight of 316.40 g/mol, XLogP of 4.43, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-cyclohexyl-2-nitroethyl)-5-methoxy-2-methyl-1H-indole is sourced from PubChem (CID 101392786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).