(2-methyl-2,3-dihydroindol-1-yl)-[1-(4-methylsulfonyl-3-nitrobenzoyl)piperidin-4-yl]methanone

C23H25N3O6S — CID 71716554

IUPAC(2-methyl-2,3-dihydroindol-1-yl)-[1-(4-methylsulfonyl-3-nitrobenzoyl)piperidin-4-yl]methanone
SMILESCC1Cc2ccccc2N1C(=O)C1CCN(C(=O)c2ccc(S(C)(=O)=O)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C23H25N3O6S/c1-15-13-17-5-3-4-6-19(17)25(15)23(28)16-9-11-24(12-10-16)22(27)18-7-8-21(33(2,31)32)20(14-18)26(29)30/h3-8,14-16H,9-13H2,1-2H3
InChIKeyJBOGJVBMORPZQU-UHFFFAOYSA-N
MW471.54 g/mol
LogP2.83
Rot. Bonds4

About (2-methyl-2,3-dihydroindol-1-yl)-[1-(4-methylsulfonyl-3-nitrobenzoyl)piperidin-4-yl]methanone

(2-methyl-2,3-dihydroindol-1-yl)-[1-(4-methylsulfonyl-3-nitrobenzoyl)piperidin-4-yl]methanone (PubChem CID 71716554) has the molecular formula C23H25N3O6S and a molecular weight of 471.54 g/mol. Its IUPAC name is (2-methyl-2,3-dihydroindol-1-yl)-[1-(4-methylsulfonyl-3-nitrobenzoyl)piperidin-4-yl]methanone.

Molecular Properties

Compound Name(2-methyl-2,3-dihydroindol-1-yl)-[1-(4-methylsulfonyl-3-nitrobenzoyl)piperidin-4-yl]methanone
PubChem CID71716554
Molecular FormulaC23H25N3O6S
Molecular Weight471.54 g/mol
Exact Mass471.15
IUPAC Name(2-methyl-2,3-dihydroindol-1-yl)-[1-(4-methylsulfonyl-3-nitrobenzoyl)piperidin-4-yl]methanone
SMILESCC1Cc2ccccc2N1C(=O)C1CCN(C(=O)c2ccc(S(C)(=O)=O)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C23H25N3O6S/c1-15-13-17-5-3-4-6-19(17)25(15)23(28)16-9-11-24(12-10-16)22(27)18-7-8-21(33(2,31)32)20(14-18)26(29)30/h3-8,14-16H,9-13H2,1-2H3
InChIKeyJBOGJVBMORPZQU-UHFFFAOYSA-N
XLogP2.83
TPSA117.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.54
LogP ≤ 52.83
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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Frequently Asked Questions

What is the IUPAC name of (2-methyl-2,3-dihydroindol-1-yl)-[1-(4-methylsulfonyl-3-nitrobenzoyl)piperidin-4-yl]methanone?
The IUPAC name of (2-methyl-2,3-dihydroindol-1-yl)-[1-(4-methylsulfonyl-3-nitrobenzoyl)piperidin-4-yl]methanone (CID 71716554) is (2-methyl-2,3-dihydroindol-1-yl)-[1-(4-methylsulfonyl-3-nitrobenzoyl)piperidin-4-yl]methanone.
What is the SMILES notation for (2-methyl-2,3-dihydroindol-1-yl)-[1-(4-methylsulfonyl-3-nitrobenzoyl)piperidin-4-yl]methanone?
The canonical SMILES for (2-methyl-2,3-dihydroindol-1-yl)-[1-(4-methylsulfonyl-3-nitrobenzoyl)piperidin-4-yl]methanone is CC1Cc2ccccc2N1C(=O)C1CCN(C(=O)c2ccc(S(C)(=O)=O)c([N+](=O)[O-])c2)CC1.
What is the InChIKey of (2-methyl-2,3-dihydroindol-1-yl)-[1-(4-methylsulfonyl-3-nitrobenzoyl)piperidin-4-yl]methanone?
The InChIKey is JBOGJVBMORPZQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O6S/c1-15-13-17-5-3-4-6-19(17)25(15)23(28)16-9-11-24(12-10-16)22(27)18-7-8-21(33(2,31)32)20(14-18)26(29)30/h3-8,14-16H,9-13H2,1-2H3.
What are the key properties of (2-methyl-2,3-dihydroindol-1-yl)-[1-(4-methylsulfonyl-3-nitrobenzoyl)piperidin-4-yl]methanone?
(2-methyl-2,3-dihydroindol-1-yl)-[1-(4-methylsulfonyl-3-nitrobenzoyl)piperidin-4-yl]methanone has a molecular weight of 471.54 g/mol, XLogP of 2.83, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-2,3-dihydroindol-1-yl)-[1-(4-methylsulfonyl-3-nitrobenzoyl)piperidin-4-yl]methanone is sourced from PubChem (CID 71716554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).