3-[1-(4-methylsulfonyl-2-nitrophenyl)piperidin-4-yl]-1H-indole

C20H21N3O4S — CID 134045206

IUPAC3-[1-(4-methylsulfonyl-2-nitrophenyl)piperidin-4-yl]-1H-indole
SMILESCS(=O)(=O)c1ccc(N2CCC(c3c[nH]c4ccccc34)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H21N3O4S/c1-28(26,27)15-6-7-19(20(12-15)23(24)25)22-10-8-14(9-11-22)17-13-21-18-5-3-2-4-16(17)18/h2-7,12-14,21H,8-11H2,1H3
InChIKeyQAXIVJGQGJUBTI-UHFFFAOYSA-N
MW399.47 g/mol
LogP3.86
Rot. Bonds4

About 3-[1-(4-methylsulfonyl-2-nitrophenyl)piperidin-4-yl]-1H-indole

3-[1-(4-methylsulfonyl-2-nitrophenyl)piperidin-4-yl]-1H-indole (PubChem CID 134045206) has the molecular formula C20H21N3O4S and a molecular weight of 399.47 g/mol. Its IUPAC name is 3-[1-(4-methylsulfonyl-2-nitrophenyl)piperidin-4-yl]-1H-indole.

Molecular Properties

Compound Name3-[1-(4-methylsulfonyl-2-nitrophenyl)piperidin-4-yl]-1H-indole
PubChem CID134045206
Molecular FormulaC20H21N3O4S
Molecular Weight399.47 g/mol
Exact Mass399.13
IUPAC Name3-[1-(4-methylsulfonyl-2-nitrophenyl)piperidin-4-yl]-1H-indole
SMILESCS(=O)(=O)c1ccc(N2CCC(c3c[nH]c4ccccc34)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H21N3O4S/c1-28(26,27)15-6-7-19(20(12-15)23(24)25)22-10-8-14(9-11-22)17-13-21-18-5-3-2-4-16(17)18/h2-7,12-14,21H,8-11H2,1H3
InChIKeyQAXIVJGQGJUBTI-UHFFFAOYSA-N
XLogP3.86
TPSA96.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 53.86
H-Bond Donors ≤ 51
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

4-[4-(1H-indol-3-yl)piperidin-1-yl]-3-methylsulfonylbenzenesulfonamide
CID 56578901
2-[4-(1H-indol-3-yl)piperidin-1-yl]-5-nitrobenzenesulfonamide
CID 134045208
1-(4-methylsulfonyl-2-nitrophenyl)-4-phenylazepane
CID 133286645
4-[1-(4-methylsulfonyl-2-nitrophenyl)piperidin-4-yl]phenol
CID 36730015
1-(4-methylsulfonyl-2-nitrophenyl)piperazine
CID 4599085
[1-(4-methylsulfonyl-2-nitrophenyl)piperidin-4-yl]methanol
CID 60504621
4-(3-methoxyphenyl)-1-(4-methylsulfonyl-2-nitrophenyl)piperidine
CID 133279380
4-(2-chlorophenoxy)-1-(4-methylsulfonyl-2-nitrophenyl)piperidine
CID 133390911
3-[1-(2-methylphenyl)piperidin-4-yl]-1H-indole
CID 91802123
1-methyl-4-(4-methylsulfonyl-2-nitrophenyl)piperazine
CID 2894867
1-[4-(1H-indol-3-yl)piperidin-1-yl]-2-(2-nitrophenyl)ethanone
CID 84558827
1-benzhydryl-4-(4-methylsulfonyl-2-nitrophenyl)piperazine
CID 51542129

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-methylsulfonyl-2-nitrophenyl)piperidin-4-yl]-1H-indole?
The IUPAC name of 3-[1-(4-methylsulfonyl-2-nitrophenyl)piperidin-4-yl]-1H-indole (CID 134045206) is 3-[1-(4-methylsulfonyl-2-nitrophenyl)piperidin-4-yl]-1H-indole.
What is the SMILES notation for 3-[1-(4-methylsulfonyl-2-nitrophenyl)piperidin-4-yl]-1H-indole?
The canonical SMILES for 3-[1-(4-methylsulfonyl-2-nitrophenyl)piperidin-4-yl]-1H-indole is CS(=O)(=O)c1ccc(N2CCC(c3c[nH]c4ccccc34)CC2)c([N+](=O)[O-])c1.
What is the InChIKey of 3-[1-(4-methylsulfonyl-2-nitrophenyl)piperidin-4-yl]-1H-indole?
The InChIKey is QAXIVJGQGJUBTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4S/c1-28(26,27)15-6-7-19(20(12-15)23(24)25)22-10-8-14(9-11-22)17-13-21-18-5-3-2-4-16(17)18/h2-7,12-14,21H,8-11H2,1H3.
What are the key properties of 3-[1-(4-methylsulfonyl-2-nitrophenyl)piperidin-4-yl]-1H-indole?
3-[1-(4-methylsulfonyl-2-nitrophenyl)piperidin-4-yl]-1H-indole has a molecular weight of 399.47 g/mol, XLogP of 3.86, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-methylsulfonyl-2-nitrophenyl)piperidin-4-yl]-1H-indole is sourced from PubChem (CID 134045206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).