3-[(2R)-1-nitrohexan-2-yl]-1H-indole

C14H18N2O2 — CID 134964800

IUPAC3-[(2R)-1-nitrohexan-2-yl]-1H-indole
SMILESCCCC[C@@H](C[N+](=O)[O-])c1c[nH]c2ccccc12
InChIInChI=1S/C14H18N2O2/c1-2-3-6-11(10-16(17)18)13-9-15-14-8-5-4-7-12(13)14/h4-5,7-9,11,15H,2-3,6,10H2,1H3/t11-/m0/s1
InChIKeyLNXYTAIVTNDIIA-NSHDSACASA-N
MW246.31 g/mol
LogP3.72
Rot. Bonds6

About 3-[(2R)-1-nitrohexan-2-yl]-1H-indole

3-[(2R)-1-nitrohexan-2-yl]-1H-indole (PubChem CID 134964800) has the molecular formula C14H18N2O2 and a molecular weight of 246.31 g/mol. Its IUPAC name is 3-[(2R)-1-nitrohexan-2-yl]-1H-indole.

Molecular Properties

Compound Name3-[(2R)-1-nitrohexan-2-yl]-1H-indole
PubChem CID134964800
Molecular FormulaC14H18N2O2
Molecular Weight246.31 g/mol
Exact Mass246.14
IUPAC Name3-[(2R)-1-nitrohexan-2-yl]-1H-indole
SMILESCCCC[C@@H](C[N+](=O)[O-])c1c[nH]c2ccccc12
InChIInChI=1S/C14H18N2O2/c1-2-3-6-11(10-16(17)18)13-9-15-14-8-5-4-7-12(13)14/h4-5,7-9,11,15H,2-3,6,10H2,1H3/t11-/m0/s1
InChIKeyLNXYTAIVTNDIIA-NSHDSACASA-N
XLogP3.72
TPSA58.93 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 53.72
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

5-chloro-3-[(2S)-1-nitroundecan-2-yl]-1H-indole
CID 139252688
3-[(2S)-3-methyl-1-nitrobutan-2-yl]-1H-indole
CID 102028785
3-(2-nitro-1-phenylethyl)-1H-indole
CID 2740778
1-ethyl-3-[1-(1H-indol-3-yl)-2-nitroethyl]indole
CID 15496000
chloro 3-(1H-indol-3-yl)octanoate
CID 175312008
5-(1H-indol-3-yl)heptan-1-ol
CID 141488119
(1R)-1-(1H-indol-3-yl)hexan-1-amine;hydrochloride
CID 171197968
3-[2-nitro-1-(3,4,5-trimethoxyphenyl)ethyl]-1H-indole
CID 24764118
3-(1-cyclohexyl-2-nitroethyl)-1H-indole
CID 102184741
N,N-diethyl-1-(1H-indol-3-yl)nonan-1-amine
CID 90025073
(3S)-3-(1H-indol-3-yl)pentanoic acid
CID 7446864
3-(1H-indol-3-yl)pentanoic acid
CID 12616752

Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-1-nitrohexan-2-yl]-1H-indole?
The IUPAC name of 3-[(2R)-1-nitrohexan-2-yl]-1H-indole (CID 134964800) is 3-[(2R)-1-nitrohexan-2-yl]-1H-indole.
What is the SMILES notation for 3-[(2R)-1-nitrohexan-2-yl]-1H-indole?
The canonical SMILES for 3-[(2R)-1-nitrohexan-2-yl]-1H-indole is CCCC[C@@H](C[N+](=O)[O-])c1c[nH]c2ccccc12.
What is the InChIKey of 3-[(2R)-1-nitrohexan-2-yl]-1H-indole?
The InChIKey is LNXYTAIVTNDIIA-NSHDSACASA-N. The full InChI is InChI=1S/C14H18N2O2/c1-2-3-6-11(10-16(17)18)13-9-15-14-8-5-4-7-12(13)14/h4-5,7-9,11,15H,2-3,6,10H2,1H3/t11-/m0/s1.
What are the key properties of 3-[(2R)-1-nitrohexan-2-yl]-1H-indole?
3-[(2R)-1-nitrohexan-2-yl]-1H-indole has a molecular weight of 246.31 g/mol, XLogP of 3.72, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-1-nitrohexan-2-yl]-1H-indole is sourced from PubChem (CID 134964800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).