2-methyl-1-[1-(2-methyl-5-nitrophenyl)sulfonylpiperidin-4-yl]-2,3-dihydroindole

C21H25N3O4S — CID 166200477

IUPAC2-methyl-1-[1-(2-methyl-5-nitrophenyl)sulfonylpiperidin-4-yl]-2,3-dihydroindole
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCC(N2c3ccccc3CC2C)CC1
InChIInChI=1S/C21H25N3O4S/c1-15-7-8-19(24(25)26)14-21(15)29(27,28)22-11-9-18(10-12-22)23-16(2)13-17-5-3-4-6-20(17)23/h3-8,14,16,18H,9-13H2,1-2H3
InChIKeyLUYZZDKFSBQDBA-UHFFFAOYSA-N
MW415.52 g/mol
LogP3.51
Rot. Bonds4

About 2-methyl-1-[1-(2-methyl-5-nitrophenyl)sulfonylpiperidin-4-yl]-2,3-dihydroindole

2-methyl-1-[1-(2-methyl-5-nitrophenyl)sulfonylpiperidin-4-yl]-2,3-dihydroindole (PubChem CID 166200477) has the molecular formula C21H25N3O4S and a molecular weight of 415.52 g/mol. Its IUPAC name is 2-methyl-1-[1-(2-methyl-5-nitrophenyl)sulfonylpiperidin-4-yl]-2,3-dihydroindole.

Molecular Properties

Compound Name2-methyl-1-[1-(2-methyl-5-nitrophenyl)sulfonylpiperidin-4-yl]-2,3-dihydroindole
PubChem CID166200477
Molecular FormulaC21H25N3O4S
Molecular Weight415.52 g/mol
Exact Mass415.16
IUPAC Name2-methyl-1-[1-(2-methyl-5-nitrophenyl)sulfonylpiperidin-4-yl]-2,3-dihydroindole
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCC(N2c3ccccc3CC2C)CC1
InChIInChI=1S/C21H25N3O4S/c1-15-7-8-19(24(25)26)14-21(15)29(27,28)22-11-9-18(10-12-22)23-16(2)13-17-5-3-4-6-20(17)23/h3-8,14,16,18H,9-13H2,1-2H3
InChIKeyLUYZZDKFSBQDBA-UHFFFAOYSA-N
XLogP3.51
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.52
LogP ≤ 53.51
H-Bond Donors ≤ 50
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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Related Compounds

N-methyl-1-(2-methyl-5-nitrophenyl)sulfonylpiperidin-4-amine
CID 119979756
1-(2-methyl-5-nitrophenyl)sulfonyl-4-methylsulfonylpiperidine
CID 90585251
6-methyl-1-[1-(2-methyl-5-nitrophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
CID 58792849
1-(2,5-dimethylphenyl)-4-(2-methyl-5-nitrophenyl)sulfonylpiperazine
CID 5034124
1-cyclohexyl-4-(2-methyl-5-nitrophenyl)sulfonylpiperazine
CID 90146968
4-(2-methyl-5-nitrophenyl)sulfonyl-7-(2-methylphenyl)-1,4-thiazepane
CID 90631470
N'-(2-hydroxybenzoyl)-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carbohydrazide
CID 27693390
1-(3,4-dimethylphenyl)sulfonyl-4-(2-methyl-5-nitrophenyl)sulfonylpiperazine
CID 46556421
1-(2,6-dimethylphenyl)-4-(2-methyl-5-nitrophenyl)sulfonylpiperazine
CID 2941993
(2S,6S)-2,6-dimethyl-4-(2-methyl-5-nitrophenyl)sulfonylmorpholine
CID 7510206
(3S)-3-methyl-1-(2-methyl-5-nitrophenyl)sulfonylpiperazine
CID 104976463
1-[1-(2-methyl-5-nitrophenyl)sulfonylpyrrolidin-3-yl]ethanamine
CID 103976011

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[1-(2-methyl-5-nitrophenyl)sulfonylpiperidin-4-yl]-2,3-dihydroindole?
The IUPAC name of 2-methyl-1-[1-(2-methyl-5-nitrophenyl)sulfonylpiperidin-4-yl]-2,3-dihydroindole (CID 166200477) is 2-methyl-1-[1-(2-methyl-5-nitrophenyl)sulfonylpiperidin-4-yl]-2,3-dihydroindole.
What is the SMILES notation for 2-methyl-1-[1-(2-methyl-5-nitrophenyl)sulfonylpiperidin-4-yl]-2,3-dihydroindole?
The canonical SMILES for 2-methyl-1-[1-(2-methyl-5-nitrophenyl)sulfonylpiperidin-4-yl]-2,3-dihydroindole is Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCC(N2c3ccccc3CC2C)CC1.
What is the InChIKey of 2-methyl-1-[1-(2-methyl-5-nitrophenyl)sulfonylpiperidin-4-yl]-2,3-dihydroindole?
The InChIKey is LUYZZDKFSBQDBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O4S/c1-15-7-8-19(24(25)26)14-21(15)29(27,28)22-11-9-18(10-12-22)23-16(2)13-17-5-3-4-6-20(17)23/h3-8,14,16,18H,9-13H2,1-2H3.
What are the key properties of 2-methyl-1-[1-(2-methyl-5-nitrophenyl)sulfonylpiperidin-4-yl]-2,3-dihydroindole?
2-methyl-1-[1-(2-methyl-5-nitrophenyl)sulfonylpiperidin-4-yl]-2,3-dihydroindole has a molecular weight of 415.52 g/mol, XLogP of 3.51, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[1-(2-methyl-5-nitrophenyl)sulfonylpiperidin-4-yl]-2,3-dihydroindole is sourced from PubChem (CID 166200477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).