3-[(2S)-3-methyl-1-nitrobutan-2-yl]-1H-indole

C13H16N2O2 — CID 102028785

IUPAC3-[(2S)-3-methyl-1-nitrobutan-2-yl]-1H-indole
SMILESCC(C)[C@H](C[N+](=O)[O-])c1c[nH]c2ccccc12
InChIInChI=1S/C13H16N2O2/c1-9(2)12(8-15(16)17)11-7-14-13-6-4-3-5-10(11)13/h3-7,9,12,14H,8H2,1-2H3/t12-/m0/s1
InChIKeyGXMNHJZARSRRJG-LBPRGKRZSA-N
MW232.28 g/mol
LogP3.18
Rot. Bonds4

About 3-[(2S)-3-methyl-1-nitrobutan-2-yl]-1H-indole

3-[(2S)-3-methyl-1-nitrobutan-2-yl]-1H-indole (PubChem CID 102028785) has the molecular formula C13H16N2O2 and a molecular weight of 232.28 g/mol. Its IUPAC name is 3-[(2S)-3-methyl-1-nitrobutan-2-yl]-1H-indole.

Molecular Properties

Compound Name3-[(2S)-3-methyl-1-nitrobutan-2-yl]-1H-indole
PubChem CID102028785
Molecular FormulaC13H16N2O2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC Name3-[(2S)-3-methyl-1-nitrobutan-2-yl]-1H-indole
SMILESCC(C)[C@H](C[N+](=O)[O-])c1c[nH]c2ccccc12
InChIInChI=1S/C13H16N2O2/c1-9(2)12(8-15(16)17)11-7-14-13-6-4-3-5-10(11)13/h3-7,9,12,14H,8H2,1-2H3/t12-/m0/s1
InChIKeyGXMNHJZARSRRJG-LBPRGKRZSA-N
XLogP3.18
TPSA58.93 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 53.18
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-(2-nitro-1-phenylethyl)-1H-indole
CID 2740778
3-[(2R)-1-nitrohexan-2-yl]-1H-indole
CID 134964800
(3R)-3-(1H-indol-3-yl)-4-methylpentanamide
CID 98241929
(3R)-3-(1H-indol-3-yl)-N,4-dimethylpentan-1-amine
CID 124566723
3-[2-nitro-1-(3,4,5-trimethoxyphenyl)ethyl]-1H-indole
CID 24764118
3-(1-cyclohexyl-2-nitroethyl)-1H-indole
CID 102184741
1-ethyl-3-[1-(1H-indol-3-yl)-2-nitroethyl]indole
CID 15496000
3-propan-2-yl-1H-indole
CID 12534824
methyl 3-(1H-indol-3-yl)-2-nitrobutanoate
CID 2853837
3-[2-nitro-1-(2-prop-2-ynoxyphenyl)ethyl]-1H-indole
CID 72673465
2-(1H-indol-3-yl)propan-1-amine
CID 6452095
(2E)-2-[(2S)-2-(1H-indol-3-yl)-3-nitropropylidene]-1,3,3-trimethylindole
CID 2380791

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-3-methyl-1-nitrobutan-2-yl]-1H-indole?
The IUPAC name of 3-[(2S)-3-methyl-1-nitrobutan-2-yl]-1H-indole (CID 102028785) is 3-[(2S)-3-methyl-1-nitrobutan-2-yl]-1H-indole.
What is the SMILES notation for 3-[(2S)-3-methyl-1-nitrobutan-2-yl]-1H-indole?
The canonical SMILES for 3-[(2S)-3-methyl-1-nitrobutan-2-yl]-1H-indole is CC(C)[C@H](C[N+](=O)[O-])c1c[nH]c2ccccc12.
What is the InChIKey of 3-[(2S)-3-methyl-1-nitrobutan-2-yl]-1H-indole?
The InChIKey is GXMNHJZARSRRJG-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H16N2O2/c1-9(2)12(8-15(16)17)11-7-14-13-6-4-3-5-10(11)13/h3-7,9,12,14H,8H2,1-2H3/t12-/m0/s1.
What are the key properties of 3-[(2S)-3-methyl-1-nitrobutan-2-yl]-1H-indole?
3-[(2S)-3-methyl-1-nitrobutan-2-yl]-1H-indole has a molecular weight of 232.28 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-3-methyl-1-nitrobutan-2-yl]-1H-indole is sourced from PubChem (CID 102028785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).