1-(1-methyl-5-nitroindol-3-yl)-2-piperidin-1-ylethane-1,2-dione

C16H17N3O4 — CID 68608898

IUPAC1-(1-methyl-5-nitroindol-3-yl)-2-piperidin-1-ylethane-1,2-dione
SMILESCn1cc(C(=O)C(=O)N2CCCCC2)c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C16H17N3O4/c1-17-10-13(12-9-11(19(22)23)5-6-14(12)17)15(20)16(21)18-7-3-2-4-8-18/h5-6,9-10H,2-4,7-8H2,1H3
InChIKeySKXGVTONAWLLIM-UHFFFAOYSA-N
MW315.33 g/mol
LogP2.28
Rot. Bonds3

About 1-(1-methyl-5-nitroindol-3-yl)-2-piperidin-1-ylethane-1,2-dione

1-(1-methyl-5-nitroindol-3-yl)-2-piperidin-1-ylethane-1,2-dione (PubChem CID 68608898) has the molecular formula C16H17N3O4 and a molecular weight of 315.33 g/mol. Its IUPAC name is 1-(1-methyl-5-nitroindol-3-yl)-2-piperidin-1-ylethane-1,2-dione.

Molecular Properties

Compound Name1-(1-methyl-5-nitroindol-3-yl)-2-piperidin-1-ylethane-1,2-dione
PubChem CID68608898
Molecular FormulaC16H17N3O4
Molecular Weight315.33 g/mol
Exact Mass315.12
IUPAC Name1-(1-methyl-5-nitroindol-3-yl)-2-piperidin-1-ylethane-1,2-dione
SMILESCn1cc(C(=O)C(=O)N2CCCCC2)c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C16H17N3O4/c1-17-10-13(12-9-11(19(22)23)5-6-14(12)17)15(20)16(21)18-7-3-2-4-8-18/h5-6,9-10H,2-4,7-8H2,1H3
InChIKeySKXGVTONAWLLIM-UHFFFAOYSA-N
XLogP2.28
TPSA85.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1-methyl-5-nitroindol-3-yl)-2-piperidin-1-ylethane-1,2-dione?
The IUPAC name of 1-(1-methyl-5-nitroindol-3-yl)-2-piperidin-1-ylethane-1,2-dione (CID 68608898) is 1-(1-methyl-5-nitroindol-3-yl)-2-piperidin-1-ylethane-1,2-dione.
What is the SMILES notation for 1-(1-methyl-5-nitroindol-3-yl)-2-piperidin-1-ylethane-1,2-dione?
The canonical SMILES for 1-(1-methyl-5-nitroindol-3-yl)-2-piperidin-1-ylethane-1,2-dione is Cn1cc(C(=O)C(=O)N2CCCCC2)c2cc([N+](=O)[O-])ccc21.
What is the InChIKey of 1-(1-methyl-5-nitroindol-3-yl)-2-piperidin-1-ylethane-1,2-dione?
The InChIKey is SKXGVTONAWLLIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O4/c1-17-10-13(12-9-11(19(22)23)5-6-14(12)17)15(20)16(21)18-7-3-2-4-8-18/h5-6,9-10H,2-4,7-8H2,1H3.
What are the key properties of 1-(1-methyl-5-nitroindol-3-yl)-2-piperidin-1-ylethane-1,2-dione?
1-(1-methyl-5-nitroindol-3-yl)-2-piperidin-1-ylethane-1,2-dione has a molecular weight of 315.33 g/mol, XLogP of 2.28, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methyl-5-nitroindol-3-yl)-2-piperidin-1-ylethane-1,2-dione is sourced from PubChem (CID 68608898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).