2-(2,6-dimethyl-4-pyridinyl)-3-methyl-6-(3-piperazin-1-ylsulfonylphenyl)-1H-indole

C26H28N4O2S — CID 164553635

IUPAC2-(2,6-dimethyl-4-pyridinyl)-3-methyl-6-(3-piperazin-1-ylsulfonylphenyl)-1H-indole
SMILESCc1cc(-c2[nH]c3cc(-c4cccc(S(=O)(=O)N5CCNCC5)c4)ccc3c2C)cc(C)n1
InChIInChI=1S/C26H28N4O2S/c1-17-13-22(14-18(2)28-17)26-19(3)24-8-7-21(16-25(24)29-26)20-5-4-6-23(15-20)33(31,32)30-11-9-27-10-12-30/h4-8,13-16,27,29H,9-12H2,1-3H3
InChIKeyVDXZEHKYUQUGIB-UHFFFAOYSA-N
MW460.60 g/mol
LogP4.42
Rot. Bonds4

About 2-(2,6-dimethyl-4-pyridinyl)-3-methyl-6-(3-piperazin-1-ylsulfonylphenyl)-1H-indole

2-(2,6-dimethyl-4-pyridinyl)-3-methyl-6-(3-piperazin-1-ylsulfonylphenyl)-1H-indole (PubChem CID 164553635) has the molecular formula C26H28N4O2S and a molecular weight of 460.60 g/mol. Its IUPAC name is 2-(2,6-dimethyl-4-pyridinyl)-3-methyl-6-(3-piperazin-1-ylsulfonylphenyl)-1H-indole.

Molecular Properties

Compound Name2-(2,6-dimethyl-4-pyridinyl)-3-methyl-6-(3-piperazin-1-ylsulfonylphenyl)-1H-indole
PubChem CID164553635
Molecular FormulaC26H28N4O2S
Molecular Weight460.60 g/mol
Exact Mass460.19
IUPAC Name2-(2,6-dimethyl-4-pyridinyl)-3-methyl-6-(3-piperazin-1-ylsulfonylphenyl)-1H-indole
SMILESCc1cc(-c2[nH]c3cc(-c4cccc(S(=O)(=O)N5CCNCC5)c4)ccc3c2C)cc(C)n1
InChIInChI=1S/C26H28N4O2S/c1-17-13-22(14-18(2)28-17)26-19(3)24-8-7-21(16-25(24)29-26)20-5-4-6-23(15-20)33(31,32)30-11-9-27-10-12-30/h4-8,13-16,27,29H,9-12H2,1-3H3
InChIKeyVDXZEHKYUQUGIB-UHFFFAOYSA-N
XLogP4.42
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.60
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dimethyl-4-pyridinyl)-3-methyl-6-(3-piperazin-1-ylsulfonylphenyl)-1H-indole?
The IUPAC name of 2-(2,6-dimethyl-4-pyridinyl)-3-methyl-6-(3-piperazin-1-ylsulfonylphenyl)-1H-indole (CID 164553635) is 2-(2,6-dimethyl-4-pyridinyl)-3-methyl-6-(3-piperazin-1-ylsulfonylphenyl)-1H-indole.
What is the SMILES notation for 2-(2,6-dimethyl-4-pyridinyl)-3-methyl-6-(3-piperazin-1-ylsulfonylphenyl)-1H-indole?
The canonical SMILES for 2-(2,6-dimethyl-4-pyridinyl)-3-methyl-6-(3-piperazin-1-ylsulfonylphenyl)-1H-indole is Cc1cc(-c2[nH]c3cc(-c4cccc(S(=O)(=O)N5CCNCC5)c4)ccc3c2C)cc(C)n1.
What is the InChIKey of 2-(2,6-dimethyl-4-pyridinyl)-3-methyl-6-(3-piperazin-1-ylsulfonylphenyl)-1H-indole?
The InChIKey is VDXZEHKYUQUGIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O2S/c1-17-13-22(14-18(2)28-17)26-19(3)24-8-7-21(16-25(24)29-26)20-5-4-6-23(15-20)33(31,32)30-11-9-27-10-12-30/h4-8,13-16,27,29H,9-12H2,1-3H3.
What are the key properties of 2-(2,6-dimethyl-4-pyridinyl)-3-methyl-6-(3-piperazin-1-ylsulfonylphenyl)-1H-indole?
2-(2,6-dimethyl-4-pyridinyl)-3-methyl-6-(3-piperazin-1-ylsulfonylphenyl)-1H-indole has a molecular weight of 460.60 g/mol, XLogP of 4.42, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dimethyl-4-pyridinyl)-3-methyl-6-(3-piperazin-1-ylsulfonylphenyl)-1H-indole is sourced from PubChem (CID 164553635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).