3-hydroxy-3-(3-methylpiperidin-1-yl)-5-nitro-1H-indol-2-one

C14H17N3O4 — CID 24761568

IUPAC3-hydroxy-3-(3-methylpiperidin-1-yl)-5-nitro-1H-indol-2-one
SMILESCC1CCCN(C2(O)C(=O)Nc3ccc([N+](=O)[O-])cc32)C1
InChIInChI=1S/C14H17N3O4/c1-9-3-2-6-16(8-9)14(19)11-7-10(17(20)21)4-5-12(11)15-13(14)18/h4-5,7,9,19H,2-3,6,8H2,1H3,(H,15,18)
InChIKeyDJSFIGARWKRMBO-UHFFFAOYSA-N
MW291.31 g/mol
LogP1.42
Rot. Bonds2

About 3-hydroxy-3-(3-methylpiperidin-1-yl)-5-nitro-1H-indol-2-one

3-hydroxy-3-(3-methylpiperidin-1-yl)-5-nitro-1H-indol-2-one (PubChem CID 24761568) has the molecular formula C14H17N3O4 and a molecular weight of 291.31 g/mol. Its IUPAC name is 3-hydroxy-3-(3-methylpiperidin-1-yl)-5-nitro-1H-indol-2-one.

Molecular Properties

Compound Name3-hydroxy-3-(3-methylpiperidin-1-yl)-5-nitro-1H-indol-2-one
PubChem CID24761568
Molecular FormulaC14H17N3O4
Molecular Weight291.31 g/mol
Exact Mass291.12
IUPAC Name3-hydroxy-3-(3-methylpiperidin-1-yl)-5-nitro-1H-indol-2-one
SMILESCC1CCCN(C2(O)C(=O)Nc3ccc([N+](=O)[O-])cc32)C1
InChIInChI=1S/C14H17N3O4/c1-9-3-2-6-16(8-9)14(19)11-7-10(17(20)21)4-5-12(11)15-13(14)18/h4-5,7,9,19H,2-3,6,8H2,1H3,(H,15,18)
InChIKeyDJSFIGARWKRMBO-UHFFFAOYSA-N
XLogP1.42
TPSA95.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 51.42
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-3-(3-methylpiperidin-1-yl)-5-nitro-1H-indol-2-one?
The IUPAC name of 3-hydroxy-3-(3-methylpiperidin-1-yl)-5-nitro-1H-indol-2-one (CID 24761568) is 3-hydroxy-3-(3-methylpiperidin-1-yl)-5-nitro-1H-indol-2-one.
What is the SMILES notation for 3-hydroxy-3-(3-methylpiperidin-1-yl)-5-nitro-1H-indol-2-one?
The canonical SMILES for 3-hydroxy-3-(3-methylpiperidin-1-yl)-5-nitro-1H-indol-2-one is CC1CCCN(C2(O)C(=O)Nc3ccc([N+](=O)[O-])cc32)C1.
What is the InChIKey of 3-hydroxy-3-(3-methylpiperidin-1-yl)-5-nitro-1H-indol-2-one?
The InChIKey is DJSFIGARWKRMBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O4/c1-9-3-2-6-16(8-9)14(19)11-7-10(17(20)21)4-5-12(11)15-13(14)18/h4-5,7,9,19H,2-3,6,8H2,1H3,(H,15,18).
What are the key properties of 3-hydroxy-3-(3-methylpiperidin-1-yl)-5-nitro-1H-indol-2-one?
3-hydroxy-3-(3-methylpiperidin-1-yl)-5-nitro-1H-indol-2-one has a molecular weight of 291.31 g/mol, XLogP of 1.42, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-3-(3-methylpiperidin-1-yl)-5-nitro-1H-indol-2-one is sourced from PubChem (CID 24761568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).