tert-butyl (2S)-2-(5-methoxy-1H-indol-3-yl)-3-nitro-2-phenylpropanoate

C22H24N2O5 — CID 134948934

IUPACtert-butyl (2S)-2-(5-methoxy-1H-indol-3-yl)-3-nitro-2-phenylpropanoate
SMILESCOc1ccc2[nH]cc([C@@](C[N+](=O)[O-])(C(=O)OC(C)(C)C)c3ccccc3)c2c1
InChIInChI=1S/C22H24N2O5/c1-21(2,3)29-20(25)22(14-24(26)27,15-8-6-5-7-9-15)18-13-23-19-11-10-16(28-4)12-17(18)19/h5-13,23H,14H2,1-4H3/t22-/m0/s1
InChIKeyXLGCCUQPOPUGMA-QFIPXVFZSA-N
MW396.44 g/mol
LogP4.08
Rot. Bonds6

About tert-butyl (2S)-2-(5-methoxy-1H-indol-3-yl)-3-nitro-2-phenylpropanoate

tert-butyl (2S)-2-(5-methoxy-1H-indol-3-yl)-3-nitro-2-phenylpropanoate (PubChem CID 134948934) has the molecular formula C22H24N2O5 and a molecular weight of 396.44 g/mol. Its IUPAC name is tert-butyl (2S)-2-(5-methoxy-1H-indol-3-yl)-3-nitro-2-phenylpropanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-(5-methoxy-1H-indol-3-yl)-3-nitro-2-phenylpropanoate
PubChem CID134948934
Molecular FormulaC22H24N2O5
Molecular Weight396.44 g/mol
Exact Mass396.17
IUPAC Nametert-butyl (2S)-2-(5-methoxy-1H-indol-3-yl)-3-nitro-2-phenylpropanoate
SMILESCOc1ccc2[nH]cc([C@@](C[N+](=O)[O-])(C(=O)OC(C)(C)C)c3ccccc3)c2c1
InChIInChI=1S/C22H24N2O5/c1-21(2,3)29-20(25)22(14-24(26)27,15-8-6-5-7-9-15)18-13-23-19-11-10-16(28-4)12-17(18)19/h5-13,23H,14H2,1-4H3/t22-/m0/s1
InChIKeyXLGCCUQPOPUGMA-QFIPXVFZSA-N
XLogP4.08
TPSA94.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 54.08
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-Methoxytryptophan
CID 151018
5-methoxy-3-[N-(4-(4-fluoro-phenyl)-4-oxo-butyl)-1,2,5,6-tetrahydro-pyridin-3-ylmethyl]-1H-indole
CID 9866050
5-Benzyloxyindole-3-acetic acid
CID 96340
Methyl alpha-(aminomethyl)-5-methoxy-1H-indole-3-acetate
CID 71987
3-(5-methoxy-1H-indol-3-yl)propanoic acid
CID 181137
5-methoxy-3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indole succinate
CID 108028
6-[3-(2-Amino-ethyl)-1H-indol-5-yloxy]-1-[4-(4-nitro-phenyl)-piperazin-1-yl]-hexan-1-one
CID 10254537
2-(1H-indol-3-yl)-N-[(2-methoxyphenyl)methyl]acetamide
CID 858406
2-(4-fluorophenyl)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide
CID 2992425
N-Benzyl-5-methoxytryptamine
CID 134909
N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-4-nitrobenzamide
CID 792934

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-(5-methoxy-1H-indol-3-yl)-3-nitro-2-phenylpropanoate?
The IUPAC name of tert-butyl (2S)-2-(5-methoxy-1H-indol-3-yl)-3-nitro-2-phenylpropanoate (CID 134948934) is tert-butyl (2S)-2-(5-methoxy-1H-indol-3-yl)-3-nitro-2-phenylpropanoate.
What is the SMILES notation for tert-butyl (2S)-2-(5-methoxy-1H-indol-3-yl)-3-nitro-2-phenylpropanoate?
The canonical SMILES for tert-butyl (2S)-2-(5-methoxy-1H-indol-3-yl)-3-nitro-2-phenylpropanoate is COc1ccc2[nH]cc([C@@](C[N+](=O)[O-])(C(=O)OC(C)(C)C)c3ccccc3)c2c1.
What is the InChIKey of tert-butyl (2S)-2-(5-methoxy-1H-indol-3-yl)-3-nitro-2-phenylpropanoate?
The InChIKey is XLGCCUQPOPUGMA-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H24N2O5/c1-21(2,3)29-20(25)22(14-24(26)27,15-8-6-5-7-9-15)18-13-23-19-11-10-16(28-4)12-17(18)19/h5-13,23H,14H2,1-4H3/t22-/m0/s1.
What are the key properties of tert-butyl (2S)-2-(5-methoxy-1H-indol-3-yl)-3-nitro-2-phenylpropanoate?
tert-butyl (2S)-2-(5-methoxy-1H-indol-3-yl)-3-nitro-2-phenylpropanoate has a molecular weight of 396.44 g/mol, XLogP of 4.08, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-(5-methoxy-1H-indol-3-yl)-3-nitro-2-phenylpropanoate is sourced from PubChem (CID 134948934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).