methyl (3S)-3-(4-bromophenyl)-3-(1H-indol-3-yl)-2-nitropropanoate

C18H15BrN2O4 — CID 132561917

IUPACmethyl (3S)-3-(4-bromophenyl)-3-(1H-indol-3-yl)-2-nitropropanoate
SMILESCOC(=O)C([C@@H](c1ccc(Br)cc1)c1c[nH]c2ccccc12)[N+](=O)[O-]
InChIInChI=1S/C18H15BrN2O4/c1-25-18(22)17(21(23)24)16(11-6-8-12(19)9-7-11)14-10-20-15-5-3-2-4-13(14)15/h2-10,16-17,20H,1H3/t16-,17?/m0/s1
InChIKeyBASILMZLFKIIAS-BHWOMJMDSA-N
MW403.23 g/mol
LogP3.88
Rot. Bonds5

About methyl (3S)-3-(4-bromophenyl)-3-(1H-indol-3-yl)-2-nitropropanoate

methyl (3S)-3-(4-bromophenyl)-3-(1H-indol-3-yl)-2-nitropropanoate (PubChem CID 132561917) has the molecular formula C18H15BrN2O4 and a molecular weight of 403.23 g/mol. Its IUPAC name is methyl (3S)-3-(4-bromophenyl)-3-(1H-indol-3-yl)-2-nitropropanoate.

Molecular Properties

Compound Namemethyl (3S)-3-(4-bromophenyl)-3-(1H-indol-3-yl)-2-nitropropanoate
PubChem CID132561917
Molecular FormulaC18H15BrN2O4
Molecular Weight403.23 g/mol
Exact Mass402.02
IUPAC Namemethyl (3S)-3-(4-bromophenyl)-3-(1H-indol-3-yl)-2-nitropropanoate
SMILESCOC(=O)C([C@@H](c1ccc(Br)cc1)c1c[nH]c2ccccc12)[N+](=O)[O-]
InChIInChI=1S/C18H15BrN2O4/c1-25-18(22)17(21(23)24)16(11-6-8-12(19)9-7-11)14-10-20-15-5-3-2-4-13(14)15/h2-10,16-17,20H,1H3/t16-,17?/m0/s1
InChIKeyBASILMZLFKIIAS-BHWOMJMDSA-N
XLogP3.88
TPSA85.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.23
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

methyl 3-(1H-indol-3-yl)-2-nitrobutanoate
CID 2853837
ethyl 2-cyano-3-(1H-indol-3-yl)-3-(4-nitrophenyl)propanoate
CID 102343294
1-O-ethyl 3-O-methyl (2S)-2-[(S)-1H-indol-3-yl(phenyl)methyl]propanedioate
CID 2036724
[(1R)-1-(1H-indol-3-yl)-2-methoxy-2-oxoethyl]azanium
CID 2374175
methyl 3-amino-2-(1H-indol-3-yl)propanoate
CID 11470824
methyl 3-[(2R)-3-ethoxy-1-(4-methoxyphenyl)-2-nitro-3-oxopropyl]-1H-indole-5-carboxylate
CID 102084597
methyl 2-(1H-indol-3-yl)-2-methoxyacetate
CID 13133991
diethyl 2-[1H-indol-3-yl-(4-methoxyphenyl)methyl]propanedioate
CID 102108904
diethyl 2-[(S)-1H-indol-3-yl-(4-methoxyphenyl)methyl]propanedioate
CID 102476923
N-[(2R)-2-(4-bromophenyl)-2-(1H-indol-3-yl)ethyl]-4-methoxybenzamide
CID 35124184
N-[(2S)-2-(4-bromophenyl)-2-(1H-indol-3-yl)ethyl]-2-(2-methoxyphenoxy)acetamide
CID 35123864
[2-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] 1H-indole-3-carboxylate
CID 8607448

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-(4-bromophenyl)-3-(1H-indol-3-yl)-2-nitropropanoate?
The IUPAC name of methyl (3S)-3-(4-bromophenyl)-3-(1H-indol-3-yl)-2-nitropropanoate (CID 132561917) is methyl (3S)-3-(4-bromophenyl)-3-(1H-indol-3-yl)-2-nitropropanoate.
What is the SMILES notation for methyl (3S)-3-(4-bromophenyl)-3-(1H-indol-3-yl)-2-nitropropanoate?
The canonical SMILES for methyl (3S)-3-(4-bromophenyl)-3-(1H-indol-3-yl)-2-nitropropanoate is COC(=O)C([C@@H](c1ccc(Br)cc1)c1c[nH]c2ccccc12)[N+](=O)[O-].
What is the InChIKey of methyl (3S)-3-(4-bromophenyl)-3-(1H-indol-3-yl)-2-nitropropanoate?
The InChIKey is BASILMZLFKIIAS-BHWOMJMDSA-N. The full InChI is InChI=1S/C18H15BrN2O4/c1-25-18(22)17(21(23)24)16(11-6-8-12(19)9-7-11)14-10-20-15-5-3-2-4-13(14)15/h2-10,16-17,20H,1H3/t16-,17?/m0/s1.
What are the key properties of methyl (3S)-3-(4-bromophenyl)-3-(1H-indol-3-yl)-2-nitropropanoate?
methyl (3S)-3-(4-bromophenyl)-3-(1H-indol-3-yl)-2-nitropropanoate has a molecular weight of 403.23 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-(4-bromophenyl)-3-(1H-indol-3-yl)-2-nitropropanoate is sourced from PubChem (CID 132561917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).