(2R)-3-(1H-indol-3-yl)-N,N-dimethyl-2-nitropropan-1-amine

C13H17N3O2 — CID 102591334

IUPAC(2R)-3-(1H-indol-3-yl)-N,N-dimethyl-2-nitropropan-1-amine
SMILESCN(C)C[C@@H](Cc1c[nH]c2ccccc12)[N+](=O)[O-]
InChIInChI=1S/C13H17N3O2/c1-15(2)9-11(16(17)18)7-10-8-14-13-6-4-3-5-12(10)13/h3-6,8,11,14H,7,9H2,1-2H3/t11-/m1/s1
InChIKeyVNYNFGNFSWSSIN-LLVKDONJSA-N
MW247.30 g/mol
LogP1.92
Rot. Bonds5

About (2R)-3-(1H-indol-3-yl)-N,N-dimethyl-2-nitropropan-1-amine

(2R)-3-(1H-indol-3-yl)-N,N-dimethyl-2-nitropropan-1-amine (PubChem CID 102591334) has the molecular formula C13H17N3O2 and a molecular weight of 247.30 g/mol. Its IUPAC name is (2R)-3-(1H-indol-3-yl)-N,N-dimethyl-2-nitropropan-1-amine.

Molecular Properties

Compound Name(2R)-3-(1H-indol-3-yl)-N,N-dimethyl-2-nitropropan-1-amine
PubChem CID102591334
Molecular FormulaC13H17N3O2
Molecular Weight247.30 g/mol
Exact Mass247.13
IUPAC Name(2R)-3-(1H-indol-3-yl)-N,N-dimethyl-2-nitropropan-1-amine
SMILESCN(C)C[C@@H](Cc1c[nH]c2ccccc12)[N+](=O)[O-]
InChIInChI=1S/C13H17N3O2/c1-15(2)9-11(16(17)18)7-10-8-14-13-6-4-3-5-12(10)13/h3-6,8,11,14H,7,9H2,1-2H3/t11-/m1/s1
InChIKeyVNYNFGNFSWSSIN-LLVKDONJSA-N
XLogP1.92
TPSA62.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

(2R)-2-amino-N-[1-(dimethylamino)propan-2-yl]-3-(1H-indol-3-yl)propanamide
CID 104910967
2-amino-3-(1H-indol-3-yl)propanoic acid;nitric acid
CID 67632741
[(2S)-1-(dimethylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]azanium chloride
CID 10516015
3-(2-fluoropropyl)-1H-indole
CID 142409179
2-(1H-indol-3-yl)ethane-1,1-diol
CID 21400411
3-(1H-indol-3-yl)-2-methoxy-N,N-dimethylpropanamide
CID 163055572
(2R)-2-[ethyl(methyl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 175558503
1-(1H-indol-3-yl)propan-2-amine;dihydrochloride
CID 141487070
(2S)-2-hydroxy-3-(1H-indol-3-yl)propanoate
CID 6920148
N-[1-(1H-indol-3-yl)-3-[methyl(propan-2-yl)amino]propan-2-yl]acetamide
CID 21345269
2-(dihydroxyamino)-3-(1H-indol-3-yl)propanoate
CID 75107009
N-[1-(1H-indol-3-yl)propan-2-yl]-N-methylbutan-1-amine
CID 166038734

Frequently Asked Questions

What is the IUPAC name of (2R)-3-(1H-indol-3-yl)-N,N-dimethyl-2-nitropropan-1-amine?
The IUPAC name of (2R)-3-(1H-indol-3-yl)-N,N-dimethyl-2-nitropropan-1-amine (CID 102591334) is (2R)-3-(1H-indol-3-yl)-N,N-dimethyl-2-nitropropan-1-amine.
What is the SMILES notation for (2R)-3-(1H-indol-3-yl)-N,N-dimethyl-2-nitropropan-1-amine?
The canonical SMILES for (2R)-3-(1H-indol-3-yl)-N,N-dimethyl-2-nitropropan-1-amine is CN(C)C[C@@H](Cc1c[nH]c2ccccc12)[N+](=O)[O-].
What is the InChIKey of (2R)-3-(1H-indol-3-yl)-N,N-dimethyl-2-nitropropan-1-amine?
The InChIKey is VNYNFGNFSWSSIN-LLVKDONJSA-N. The full InChI is InChI=1S/C13H17N3O2/c1-15(2)9-11(16(17)18)7-10-8-14-13-6-4-3-5-12(10)13/h3-6,8,11,14H,7,9H2,1-2H3/t11-/m1/s1.
What are the key properties of (2R)-3-(1H-indol-3-yl)-N,N-dimethyl-2-nitropropan-1-amine?
(2R)-3-(1H-indol-3-yl)-N,N-dimethyl-2-nitropropan-1-amine has a molecular weight of 247.30 g/mol, XLogP of 1.92, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(1H-indol-3-yl)-N,N-dimethyl-2-nitropropan-1-amine is sourced from PubChem (CID 102591334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).