(3R)-3-hydroxy-7-methyl-3-[(3S)-3-methylpiperidin-1-yl]-5-nitro-1H-indol-2-one

C15H19N3O4 — CID 51709278

IUPAC(3R)-3-hydroxy-7-methyl-3-[(3S)-3-methylpiperidin-1-yl]-5-nitro-1H-indol-2-one
SMILESCc1cc([N+](=O)[O-])cc2c1NC(=O)[C@@]2(O)N1CCC[C@H](C)C1
InChIInChI=1S/C15H19N3O4/c1-9-4-3-5-17(8-9)15(20)12-7-11(18(21)22)6-10(2)13(12)16-14(15)19/h6-7,9,20H,3-5,8H2,1-2H3,(H,16,19)/t9-,15+/m0/s1
InChIKeyBQFKSLBLOMEADE-BJOHPYRUSA-N
MW305.33 g/mol
LogP1.73
Rot. Bonds2

About (3R)-3-hydroxy-7-methyl-3-[(3S)-3-methylpiperidin-1-yl]-5-nitro-1H-indol-2-one

(3R)-3-hydroxy-7-methyl-3-[(3S)-3-methylpiperidin-1-yl]-5-nitro-1H-indol-2-one (PubChem CID 51709278) has the molecular formula C15H19N3O4 and a molecular weight of 305.33 g/mol. Its IUPAC name is (3R)-3-hydroxy-7-methyl-3-[(3S)-3-methylpiperidin-1-yl]-5-nitro-1H-indol-2-one.

Molecular Properties

Compound Name(3R)-3-hydroxy-7-methyl-3-[(3S)-3-methylpiperidin-1-yl]-5-nitro-1H-indol-2-one
PubChem CID51709278
Molecular FormulaC15H19N3O4
Molecular Weight305.33 g/mol
Exact Mass305.14
IUPAC Name(3R)-3-hydroxy-7-methyl-3-[(3S)-3-methylpiperidin-1-yl]-5-nitro-1H-indol-2-one
SMILESCc1cc([N+](=O)[O-])cc2c1NC(=O)[C@@]2(O)N1CCC[C@H](C)C1
InChIInChI=1S/C15H19N3O4/c1-9-4-3-5-17(8-9)15(20)12-7-11(18(21)22)6-10(2)13(12)16-14(15)19/h6-7,9,20H,3-5,8H2,1-2H3,(H,16,19)/t9-,15+/m0/s1
InChIKeyBQFKSLBLOMEADE-BJOHPYRUSA-N
XLogP1.73
TPSA95.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 51.73
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 (3R)-3-hydroxy-7-methyl-3-[(3S)-3-methylpiperidin-1-yl]-5-nitro-1H-indol-2-one?
The IUPAC name of (3R)-3-hydroxy-7-methyl-3-[(3S)-3-methylpiperidin-1-yl]-5-nitro-1H-indol-2-one (CID 51709278) is (3R)-3-hydroxy-7-methyl-3-[(3S)-3-methylpiperidin-1-yl]-5-nitro-1H-indol-2-one.
What is the SMILES notation for (3R)-3-hydroxy-7-methyl-3-[(3S)-3-methylpiperidin-1-yl]-5-nitro-1H-indol-2-one?
The canonical SMILES for (3R)-3-hydroxy-7-methyl-3-[(3S)-3-methylpiperidin-1-yl]-5-nitro-1H-indol-2-one is Cc1cc([N+](=O)[O-])cc2c1NC(=O)[C@@]2(O)N1CCC[C@H](C)C1.
What is the InChIKey of (3R)-3-hydroxy-7-methyl-3-[(3S)-3-methylpiperidin-1-yl]-5-nitro-1H-indol-2-one?
The InChIKey is BQFKSLBLOMEADE-BJOHPYRUSA-N. The full InChI is InChI=1S/C15H19N3O4/c1-9-4-3-5-17(8-9)15(20)12-7-11(18(21)22)6-10(2)13(12)16-14(15)19/h6-7,9,20H,3-5,8H2,1-2H3,(H,16,19)/t9-,15+/m0/s1.
What are the key properties of (3R)-3-hydroxy-7-methyl-3-[(3S)-3-methylpiperidin-1-yl]-5-nitro-1H-indol-2-one?
(3R)-3-hydroxy-7-methyl-3-[(3S)-3-methylpiperidin-1-yl]-5-nitro-1H-indol-2-one has a molecular weight of 305.33 g/mol, XLogP of 1.73, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-hydroxy-7-methyl-3-[(3S)-3-methylpiperidin-1-yl]-5-nitro-1H-indol-2-one is sourced from PubChem (CID 51709278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).