methyl 5-(6-nitroindol-1-yl)-4-oxopentanoate

C14H14N2O5 — CID 157484608

IUPACmethyl 5-(6-nitroindol-1-yl)-4-oxopentanoate
SMILESCOC(=O)CCC(=O)Cn1ccc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C14H14N2O5/c1-21-14(18)5-4-12(17)9-15-7-6-10-2-3-11(16(19)20)8-13(10)15/h2-3,6-8H,4-5,9H2,1H3
InChIKeyQNIRRUSYKNAJGN-UHFFFAOYSA-N
MW290.28 g/mol
LogP2.07
Rot. Bonds6

About methyl 5-(6-nitroindol-1-yl)-4-oxopentanoate

methyl 5-(6-nitroindol-1-yl)-4-oxopentanoate (PubChem CID 157484608) has the molecular formula C14H14N2O5 and a molecular weight of 290.28 g/mol. Its IUPAC name is methyl 5-(6-nitroindol-1-yl)-4-oxopentanoate.

Molecular Properties

Compound Namemethyl 5-(6-nitroindol-1-yl)-4-oxopentanoate
PubChem CID157484608
Molecular FormulaC14H14N2O5
Molecular Weight290.28 g/mol
Exact Mass290.09
IUPAC Namemethyl 5-(6-nitroindol-1-yl)-4-oxopentanoate
SMILESCOC(=O)CCC(=O)Cn1ccc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C14H14N2O5/c1-21-14(18)5-4-12(17)9-15-7-6-10-2-3-11(16(19)20)8-13(10)15/h2-3,6-8H,4-5,9H2,1H3
InChIKeyQNIRRUSYKNAJGN-UHFFFAOYSA-N
XLogP2.07
TPSA91.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.28
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

1-(6-nitroindol-1-yl)butan-2-one
CID 62039751
methyl 2-bromo-3-(6-nitroindol-1-yl)propanoate
CID 81092389
1-(5-nitroindol-1-yl)butan-2-one
CID 62041234
N,N-dimethyl-3-(6-nitroindol-1-yl)propanamide
CID 116621018
1-but-2-ynyl-6-nitroindole
CID 116620986
N-methyl-2-(5-nitroindol-1-yl)acetamide
CID 47460620
1-(3-methylbutyl)-6-nitroindole
CID 116621059
4-(6-nitroindol-1-yl)but-2-enoic acid
CID 76940715
[4-[(6-nitroindol-1-yl)methyl]phenyl]methanol
CID 116621083
1-ethylindol-6-amine;1-ethyl-6-nitroindole
CID 159386864
1-(2-oxopentyl)indole-6-carbonitrile
CID 107916852
1-(2-butoxyethyl)-6-nitroindole
CID 116621040

Frequently Asked Questions

What is the IUPAC name of methyl 5-(6-nitroindol-1-yl)-4-oxopentanoate?
The IUPAC name of methyl 5-(6-nitroindol-1-yl)-4-oxopentanoate (CID 157484608) is methyl 5-(6-nitroindol-1-yl)-4-oxopentanoate.
What is the SMILES notation for methyl 5-(6-nitroindol-1-yl)-4-oxopentanoate?
The canonical SMILES for methyl 5-(6-nitroindol-1-yl)-4-oxopentanoate is COC(=O)CCC(=O)Cn1ccc2ccc([N+](=O)[O-])cc21.
What is the InChIKey of methyl 5-(6-nitroindol-1-yl)-4-oxopentanoate?
The InChIKey is QNIRRUSYKNAJGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O5/c1-21-14(18)5-4-12(17)9-15-7-6-10-2-3-11(16(19)20)8-13(10)15/h2-3,6-8H,4-5,9H2,1H3.
What are the key properties of methyl 5-(6-nitroindol-1-yl)-4-oxopentanoate?
methyl 5-(6-nitroindol-1-yl)-4-oxopentanoate has a molecular weight of 290.28 g/mol, XLogP of 2.07, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(6-nitroindol-1-yl)-4-oxopentanoate is sourced from PubChem (CID 157484608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).