3-(1-cyclohexyl-2-nitroethyl)-1H-indole

C16H20N2O2 — CID 102184741

IUPAC3-(1-cyclohexyl-2-nitroethyl)-1H-indole
SMILESO=[N+]([O-])CC(c1c[nH]c2ccccc12)C1CCCCC1
InChIInChI=1S/C16H20N2O2/c19-18(20)11-15(12-6-2-1-3-7-12)14-10-17-16-9-5-4-8-13(14)16/h4-5,8-10,12,15,17H,1-3,6-7,11H2
InChIKeyMBOIOUDWQPLGAV-UHFFFAOYSA-N
MW272.35 g/mol
LogP4.11
Rot. Bonds4

About 3-(1-cyclohexyl-2-nitroethyl)-1H-indole

3-(1-cyclohexyl-2-nitroethyl)-1H-indole (PubChem CID 102184741) has the molecular formula C16H20N2O2 and a molecular weight of 272.35 g/mol. Its IUPAC name is 3-(1-cyclohexyl-2-nitroethyl)-1H-indole.

Molecular Properties

Compound Name3-(1-cyclohexyl-2-nitroethyl)-1H-indole
PubChem CID102184741
Molecular FormulaC16H20N2O2
Molecular Weight272.35 g/mol
Exact Mass272.15
IUPAC Name3-(1-cyclohexyl-2-nitroethyl)-1H-indole
SMILESO=[N+]([O-])CC(c1c[nH]c2ccccc12)C1CCCCC1
InChIInChI=1S/C16H20N2O2/c19-18(20)11-15(12-6-2-1-3-7-12)14-10-17-16-9-5-4-8-13(14)16/h4-5,8-10,12,15,17H,1-3,6-7,11H2
InChIKeyMBOIOUDWQPLGAV-UHFFFAOYSA-N
XLogP4.11
TPSA58.93 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(1-cyclohexylpropyl)-1H-indole
CID 174511167
3-(2-nitro-1-phenylethyl)-1H-indole
CID 2740778
3-[(2S)-3-methyl-1-nitrobutan-2-yl]-1H-indole
CID 102028785
3-[cyclohexyl(pyrrolidin-1-yl)methyl]-1H-indole
CID 110453205
3-[(2R)-1-nitrohexan-2-yl]-1H-indole
CID 134964800
3-[2-nitro-1-(2-prop-2-ynoxyphenyl)ethyl]-1H-indole
CID 72673465
3-[2-nitro-1-(3,4,5-trimethoxyphenyl)ethyl]-1H-indole
CID 24764118
1-ethyl-3-[1-(1H-indol-3-yl)-2-nitroethyl]indole
CID 15496000
tert-butyl (2R,3S)-3-hydroxy-2-[(1S)-1-(1H-indol-3-yl)-2-nitroethyl]pyrrolidine-1-carboxylate;tert-butyl (2R,3S)-2-[(1S)-1-(1H-indol-3-yl)-2-nitroethyl]-3-methylsulfonyloxypyrrolidine-1-carboxylate
CID 158687392
5-cyclohexyl-2-(1H-indol-3-yl)-4-oxopentanoic acid
CID 175403054
3-(1-cyclohexyl-2-nitroethyl)-5-methoxy-2-methyl-1H-indole
CID 101392786
1-cyclohexyl-N-(1H-indol-3-ylmethyl)ethanamine
CID 62407326

Frequently Asked Questions

What is the IUPAC name of 3-(1-cyclohexyl-2-nitroethyl)-1H-indole?
The IUPAC name of 3-(1-cyclohexyl-2-nitroethyl)-1H-indole (CID 102184741) is 3-(1-cyclohexyl-2-nitroethyl)-1H-indole.
What is the SMILES notation for 3-(1-cyclohexyl-2-nitroethyl)-1H-indole?
The canonical SMILES for 3-(1-cyclohexyl-2-nitroethyl)-1H-indole is O=[N+]([O-])CC(c1c[nH]c2ccccc12)C1CCCCC1.
What is the InChIKey of 3-(1-cyclohexyl-2-nitroethyl)-1H-indole?
The InChIKey is MBOIOUDWQPLGAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2/c19-18(20)11-15(12-6-2-1-3-7-12)14-10-17-16-9-5-4-8-13(14)16/h4-5,8-10,12,15,17H,1-3,6-7,11H2.
What are the key properties of 3-(1-cyclohexyl-2-nitroethyl)-1H-indole?
3-(1-cyclohexyl-2-nitroethyl)-1H-indole has a molecular weight of 272.35 g/mol, XLogP of 4.11, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-cyclohexyl-2-nitroethyl)-1H-indole is sourced from PubChem (CID 102184741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).