5-[1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidin-4-yl]-2-(2-methyl-4-pyridinyl)-3-propan-2-yl-1H-indole

C27H33N5O2S — CID 134329827

IUPAC5-[1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidin-4-yl]-2-(2-methyl-4-pyridinyl)-3-propan-2-yl-1H-indole
SMILESCc1cc(-c2[nH]c3ccc(C4CCN(S(=O)(=O)c5cn(C)c(C)n5)CC4)cc3c2C(C)C)ccn1
InChIInChI=1S/C27H33N5O2S/c1-17(2)26-23-15-21(6-7-24(23)30-27(26)22-8-11-28-18(3)14-22)20-9-12-32(13-10-20)35(33,34)25-16-31(5)19(4)29-25/h6-8,11,14-17,20,30H,9-10,12-13H2,1-5H3
InChIKeyADNCIEUZBPMSIL-UHFFFAOYSA-N
MW491.66 g/mol
LogP5.27
Rot. Bonds5

About 5-[1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidin-4-yl]-2-(2-methyl-4-pyridinyl)-3-propan-2-yl-1H-indole

5-[1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidin-4-yl]-2-(2-methyl-4-pyridinyl)-3-propan-2-yl-1H-indole (PubChem CID 134329827) has the molecular formula C27H33N5O2S and a molecular weight of 491.66 g/mol. Its IUPAC name is 5-[1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidin-4-yl]-2-(2-methyl-4-pyridinyl)-3-propan-2-yl-1H-indole.

Molecular Properties

Compound Name5-[1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidin-4-yl]-2-(2-methyl-4-pyridinyl)-3-propan-2-yl-1H-indole
PubChem CID134329827
Molecular FormulaC27H33N5O2S
Molecular Weight491.66 g/mol
Exact Mass491.24
IUPAC Name5-[1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidin-4-yl]-2-(2-methyl-4-pyridinyl)-3-propan-2-yl-1H-indole
SMILESCc1cc(-c2[nH]c3ccc(C4CCN(S(=O)(=O)c5cn(C)c(C)n5)CC4)cc3c2C(C)C)ccn1
InChIInChI=1S/C27H33N5O2S/c1-17(2)26-23-15-21(6-7-24(23)30-27(26)22-8-11-28-18(3)14-22)20-9-12-32(13-10-20)35(33,34)25-16-31(5)19(4)29-25/h6-8,11,14-17,20,30H,9-10,12-13H2,1-5H3
InChIKeyADNCIEUZBPMSIL-UHFFFAOYSA-N
XLogP5.27
TPSA83.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.66
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidin-4-yl]-2-(2-methyl-4-pyridinyl)-3-propan-2-yl-1H-indole?
The IUPAC name of 5-[1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidin-4-yl]-2-(2-methyl-4-pyridinyl)-3-propan-2-yl-1H-indole (CID 134329827) is 5-[1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidin-4-yl]-2-(2-methyl-4-pyridinyl)-3-propan-2-yl-1H-indole.
What is the SMILES notation for 5-[1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidin-4-yl]-2-(2-methyl-4-pyridinyl)-3-propan-2-yl-1H-indole?
The canonical SMILES for 5-[1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidin-4-yl]-2-(2-methyl-4-pyridinyl)-3-propan-2-yl-1H-indole is Cc1cc(-c2[nH]c3ccc(C4CCN(S(=O)(=O)c5cn(C)c(C)n5)CC4)cc3c2C(C)C)ccn1.
What is the InChIKey of 5-[1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidin-4-yl]-2-(2-methyl-4-pyridinyl)-3-propan-2-yl-1H-indole?
The InChIKey is ADNCIEUZBPMSIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O2S/c1-17(2)26-23-15-21(6-7-24(23)30-27(26)22-8-11-28-18(3)14-22)20-9-12-32(13-10-20)35(33,34)25-16-31(5)19(4)29-25/h6-8,11,14-17,20,30H,9-10,12-13H2,1-5H3.
What are the key properties of 5-[1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidin-4-yl]-2-(2-methyl-4-pyridinyl)-3-propan-2-yl-1H-indole?
5-[1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidin-4-yl]-2-(2-methyl-4-pyridinyl)-3-propan-2-yl-1H-indole has a molecular weight of 491.66 g/mol, XLogP of 5.27, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidin-4-yl]-2-(2-methyl-4-pyridinyl)-3-propan-2-yl-1H-indole is sourced from PubChem (CID 134329827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).