tert-butyl (2R,3S)-2-(5-methoxy-1H-indol-3-yl)-3-nitrobutanoate

C17H22N2O5 — CID 53376952

IUPACtert-butyl (2R,3S)-2-(5-methoxy-1H-indol-3-yl)-3-nitrobutanoate
SMILESCOc1ccc2[nH]cc([C@@H](C(=O)OC(C)(C)C)[C@H](C)[N+](=O)[O-])c2c1
InChIInChI=1S/C17H22N2O5/c1-10(19(21)22)15(16(20)24-17(2,3)4)13-9-18-14-7-6-11(23-5)8-12(13)14/h6-10,15,18H,1-5H3/t10-,15-/m0/s1
InChIKeyGOCUQSVTVPOQED-BONVTDFDSA-N
MW334.37 g/mol
LogP3.27
Rot. Bonds5

About tert-butyl (2R,3S)-2-(5-methoxy-1H-indol-3-yl)-3-nitrobutanoate

tert-butyl (2R,3S)-2-(5-methoxy-1H-indol-3-yl)-3-nitrobutanoate (PubChem CID 53376952) has the molecular formula C17H22N2O5 and a molecular weight of 334.37 g/mol. Its IUPAC name is tert-butyl (2R,3S)-2-(5-methoxy-1H-indol-3-yl)-3-nitrobutanoate.

Molecular Properties

Compound Nametert-butyl (2R,3S)-2-(5-methoxy-1H-indol-3-yl)-3-nitrobutanoate
PubChem CID53376952
Molecular FormulaC17H22N2O5
Molecular Weight334.37 g/mol
Exact Mass334.15
IUPAC Nametert-butyl (2R,3S)-2-(5-methoxy-1H-indol-3-yl)-3-nitrobutanoate
SMILESCOc1ccc2[nH]cc([C@@H](C(=O)OC(C)(C)C)[C@H](C)[N+](=O)[O-])c2c1
InChIInChI=1S/C17H22N2O5/c1-10(19(21)22)15(16(20)24-17(2,3)4)13-9-18-14-7-6-11(23-5)8-12(13)14/h6-10,15,18H,1-5H3/t10-,15-/m0/s1
InChIKeyGOCUQSVTVPOQED-BONVTDFDSA-N
XLogP3.27
TPSA94.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-Methoxyindoleacetic acid
CID 18986
5-Methoxy-N,N-Diisopropyltryptamine
CID 151182
5-Methoxytryptophan
CID 151018
N-Propionyl-5-methoxytryptamine
CID 395810
Indole, 3-(3-amino-2-propyl)-5-methoxy-
CID 30241
5-Methoxy-2-methylindole-3-acetic acid
CID 76151
5-Acetoxy-N,N-dimethyltryptamine
CID 15480709
beta-Methylmelatonin
CID 11630146
5-Methoxy-alpha-methyltryptamine
CID 36906
N-(2-(5-methoxy-1H-indol-3-yl)ethyl)cyclopropanecarboxamide
CID 2877
N-Butanoyl-5-methoxytryptamine
CID 6443706
5-Benzyloxyindole-3-acetic acid
CID 96340

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,3S)-2-(5-methoxy-1H-indol-3-yl)-3-nitrobutanoate?
The IUPAC name of tert-butyl (2R,3S)-2-(5-methoxy-1H-indol-3-yl)-3-nitrobutanoate (CID 53376952) is tert-butyl (2R,3S)-2-(5-methoxy-1H-indol-3-yl)-3-nitrobutanoate.
What is the SMILES notation for tert-butyl (2R,3S)-2-(5-methoxy-1H-indol-3-yl)-3-nitrobutanoate?
The canonical SMILES for tert-butyl (2R,3S)-2-(5-methoxy-1H-indol-3-yl)-3-nitrobutanoate is COc1ccc2[nH]cc([C@@H](C(=O)OC(C)(C)C)[C@H](C)[N+](=O)[O-])c2c1.
What is the InChIKey of tert-butyl (2R,3S)-2-(5-methoxy-1H-indol-3-yl)-3-nitrobutanoate?
The InChIKey is GOCUQSVTVPOQED-BONVTDFDSA-N. The full InChI is InChI=1S/C17H22N2O5/c1-10(19(21)22)15(16(20)24-17(2,3)4)13-9-18-14-7-6-11(23-5)8-12(13)14/h6-10,15,18H,1-5H3/t10-,15-/m0/s1.
What are the key properties of tert-butyl (2R,3S)-2-(5-methoxy-1H-indol-3-yl)-3-nitrobutanoate?
tert-butyl (2R,3S)-2-(5-methoxy-1H-indol-3-yl)-3-nitrobutanoate has a molecular weight of 334.37 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,3S)-2-(5-methoxy-1H-indol-3-yl)-3-nitrobutanoate is sourced from PubChem (CID 53376952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).