methyl 3-(3a,7a-dihydro-1H-indol-3-yl)-2-nitro-3-phenylpropanoate

C18H18N2O4 — CID 134851013

IUPACmethyl 3-(3a,7a-dihydro-1H-indol-3-yl)-2-nitro-3-phenylpropanoate
SMILESCOC(=O)C(C(C1=CNC2C=CC=CC12)c1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C18H18N2O4/c1-24-18(21)17(20(22)23)16(12-7-3-2-4-8-12)14-11-19-15-10-6-5-9-13(14)15/h2-11,13,15-17,19H,1H3
InChIKeyGJPKVNMRNVQBJL-UHFFFAOYSA-N
MW326.35 g/mol
LogP2.19
Rot. Bonds5

About methyl 3-(3a,7a-dihydro-1H-indol-3-yl)-2-nitro-3-phenylpropanoate

methyl 3-(3a,7a-dihydro-1H-indol-3-yl)-2-nitro-3-phenylpropanoate (PubChem CID 134851013) has the molecular formula C18H18N2O4 and a molecular weight of 326.35 g/mol. Its IUPAC name is methyl 3-(3a,7a-dihydro-1H-indol-3-yl)-2-nitro-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl 3-(3a,7a-dihydro-1H-indol-3-yl)-2-nitro-3-phenylpropanoate
PubChem CID134851013
Molecular FormulaC18H18N2O4
Molecular Weight326.35 g/mol
Exact Mass326.13
IUPAC Namemethyl 3-(3a,7a-dihydro-1H-indol-3-yl)-2-nitro-3-phenylpropanoate
SMILESCOC(=O)C(C(C1=CNC2C=CC=CC12)c1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C18H18N2O4/c1-24-18(21)17(20(22)23)16(12-7-3-2-4-8-12)14-11-19-15-10-6-5-9-13(14)15/h2-11,13,15-17,19H,1H3
InChIKeyGJPKVNMRNVQBJL-UHFFFAOYSA-N
XLogP2.19
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 52.19
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

methyl (2S,3R)-3-(1H-indol-2-yl)-2-nitro-3-phenylpropanoate
CID 2207835
methyl (3S)-3-(4-bromophenyl)-3-(1H-indol-3-yl)-2-nitropropanoate
CID 132561917
methyl 2-methyl-3,3-diphenylpropanoate
CID 14089584
[(1R)-2-methoxy-2-oxo-1-phenylethyl]azanium chloride
CID 10856539
dimethyl 2-[nitrooxy(phenyl)methyl]propanedioate
CID 177494574
methyl (4S)-4-anilino-2-nitro-4-phenylbutanoate
CID 102395776
methyl 3-(3-bromophenyl)-2-nitrobutanoate
CID 18383999
methyl 2-nitro-4-phenyl-4-piperidin-1-ylbutanoate
CID 102395785
2-methoxycarbonyl-3-(4-methyl-3-nitrophenyl)-3-phenylpropanoic acid
CID 118919044
methyl (2R,3R,4S)-2-acetyl-4-nitro-3,4-diphenylbutanoate
CID 51410984
methyl (4R)-4-(2-methoxyphenoxy)-2-nitro-4-phenylbutanoate
CID 102389342
1-O-ethyl 6-O-propan-2-yl (3R)-2-nitro-5-oxo-3-phenylhexanedioate
CID 102228882

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3a,7a-dihydro-1H-indol-3-yl)-2-nitro-3-phenylpropanoate?
The IUPAC name of methyl 3-(3a,7a-dihydro-1H-indol-3-yl)-2-nitro-3-phenylpropanoate (CID 134851013) is methyl 3-(3a,7a-dihydro-1H-indol-3-yl)-2-nitro-3-phenylpropanoate.
What is the SMILES notation for methyl 3-(3a,7a-dihydro-1H-indol-3-yl)-2-nitro-3-phenylpropanoate?
The canonical SMILES for methyl 3-(3a,7a-dihydro-1H-indol-3-yl)-2-nitro-3-phenylpropanoate is COC(=O)C(C(C1=CNC2C=CC=CC12)c1ccccc1)[N+](=O)[O-].
What is the InChIKey of methyl 3-(3a,7a-dihydro-1H-indol-3-yl)-2-nitro-3-phenylpropanoate?
The InChIKey is GJPKVNMRNVQBJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O4/c1-24-18(21)17(20(22)23)16(12-7-3-2-4-8-12)14-11-19-15-10-6-5-9-13(14)15/h2-11,13,15-17,19H,1H3.
What are the key properties of methyl 3-(3a,7a-dihydro-1H-indol-3-yl)-2-nitro-3-phenylpropanoate?
methyl 3-(3a,7a-dihydro-1H-indol-3-yl)-2-nitro-3-phenylpropanoate has a molecular weight of 326.35 g/mol, XLogP of 2.19, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3a,7a-dihydro-1H-indol-3-yl)-2-nitro-3-phenylpropanoate is sourced from PubChem (CID 134851013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).