methyl 5-(3-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-nitrobenzoate

C17H22N2O4 — CID 133463824

IUPACmethyl 5-(3-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-nitrobenzoate
SMILESCOC(=O)c1cc(N2CC(C)C3CCCCC32)ccc1[N+](=O)[O-]
InChIInChI=1S/C17H22N2O4/c1-11-10-18(15-6-4-3-5-13(11)15)12-7-8-16(19(21)22)14(9-12)17(20)23-2/h7-9,11,13,15H,3-6,10H2,1-2H3
InChIKeyCXEWTJSZCUIVLC-UHFFFAOYSA-N
MW318.37 g/mol
LogP3.40
Rot. Bonds3

About methyl 5-(3-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-nitrobenzoate

methyl 5-(3-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-nitrobenzoate (PubChem CID 133463824) has the molecular formula C17H22N2O4 and a molecular weight of 318.37 g/mol. Its IUPAC name is methyl 5-(3-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-nitrobenzoate.

Molecular Properties

Compound Namemethyl 5-(3-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-nitrobenzoate
PubChem CID133463824
Molecular FormulaC17H22N2O4
Molecular Weight318.37 g/mol
Exact Mass318.16
IUPAC Namemethyl 5-(3-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-nitrobenzoate
SMILESCOC(=O)c1cc(N2CC(C)C3CCCCC32)ccc1[N+](=O)[O-]
InChIInChI=1S/C17H22N2O4/c1-11-10-18(15-6-4-3-5-13(11)15)12-7-8-16(19(21)22)14(9-12)17(20)23-2/h7-9,11,13,15H,3-6,10H2,1-2H3
InChIKeyCXEWTJSZCUIVLC-UHFFFAOYSA-N
XLogP3.40
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 53.40
H-Bond Donors ≤ 50
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'}

Analyze methyl 5-(3-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-nitrobenzoate with MolForge

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Related Compounds

methyl 5-(2,5-dimethylpiperidin-1-yl)-2-nitrobenzoate
CID 133428265
methyl 5-[(3S)-3-(methoxymethyl)azepan-1-yl]-2-nitrobenzoate
CID 90291552
methyl 5-[(2R)-2-ethylmorpholin-4-yl]-2-nitrobenzoate
CID 36722872
methyl 5-(4-cyclopropylimidazol-1-yl)-2-nitrobenzoate
CID 153293871
methyl 2-nitro-5-pyrazol-1-ylbenzoate
CID 58565081
1-[5-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-nitrophenyl]ethanone
CID 104613698
methyl 5-hydroxy-2-nitrobenzoate
CID 12922678
1-[5-(2,5-dimethylpiperidin-1-yl)-2-nitrophenyl]ethanone
CID 104613666
1-(3-ethoxycarbonyl-4-nitrophenyl)pyrrolidine-2-carboxylic acid
CID 122058970
5-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-nitrobenzoic acid
CID 65320737
methyl 2-nitro-5-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]benzoate
CID 56788013
methyl 5-[[(2S)-2-ethylpyrrolidin-1-yl]methyl]-2-nitrobenzoate
CID 70954936

Frequently Asked Questions

What is the IUPAC name of methyl 5-(3-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-nitrobenzoate?
The IUPAC name of methyl 5-(3-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-nitrobenzoate (CID 133463824) is methyl 5-(3-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-nitrobenzoate.
What is the SMILES notation for methyl 5-(3-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-nitrobenzoate?
The canonical SMILES for methyl 5-(3-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-nitrobenzoate is COC(=O)c1cc(N2CC(C)C3CCCCC32)ccc1[N+](=O)[O-].
What is the InChIKey of methyl 5-(3-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-nitrobenzoate?
The InChIKey is CXEWTJSZCUIVLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O4/c1-11-10-18(15-6-4-3-5-13(11)15)12-7-8-16(19(21)22)14(9-12)17(20)23-2/h7-9,11,13,15H,3-6,10H2,1-2H3.
What are the key properties of methyl 5-(3-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-nitrobenzoate?
methyl 5-(3-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-nitrobenzoate has a molecular weight of 318.37 g/mol, XLogP of 3.40, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(3-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-nitrobenzoate is sourced from PubChem (CID 133463824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).