2-[4-(1H-indole-3-carbonyl)piperidin-1-yl]sulfonylbenzonitrile

C21H19N3O3S — CID 110643547

IUPAC2-[4-(1H-indole-3-carbonyl)piperidin-1-yl]sulfonylbenzonitrile
SMILESN#Cc1ccccc1S(=O)(=O)N1CCC(C(=O)c2c[nH]c3ccccc23)CC1
InChIInChI=1S/C21H19N3O3S/c22-13-16-5-1-4-8-20(16)28(26,27)24-11-9-15(10-12-24)21(25)18-14-23-19-7-3-2-6-17(18)19/h1-8,14-15,23H,9-12H2
InChIKeyRMQMHJXUYSFBMR-UHFFFAOYSA-N
MW393.47 g/mol
LogP3.32
Rot. Bonds4

About 2-[4-(1H-indole-3-carbonyl)piperidin-1-yl]sulfonylbenzonitrile

2-[4-(1H-indole-3-carbonyl)piperidin-1-yl]sulfonylbenzonitrile (PubChem CID 110643547) has the molecular formula C21H19N3O3S and a molecular weight of 393.47 g/mol. Its IUPAC name is 2-[4-(1H-indole-3-carbonyl)piperidin-1-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name2-[4-(1H-indole-3-carbonyl)piperidin-1-yl]sulfonylbenzonitrile
PubChem CID110643547
Molecular FormulaC21H19N3O3S
Molecular Weight393.47 g/mol
Exact Mass393.11
IUPAC Name2-[4-(1H-indole-3-carbonyl)piperidin-1-yl]sulfonylbenzonitrile
SMILESN#Cc1ccccc1S(=O)(=O)N1CCC(C(=O)c2c[nH]c3ccccc23)CC1
InChIInChI=1S/C21H19N3O3S/c22-13-16-5-1-4-8-20(16)28(26,27)24-11-9-15(10-12-24)21(25)18-14-23-19-7-3-2-6-17(18)19/h1-8,14-15,23H,9-12H2
InChIKeyRMQMHJXUYSFBMR-UHFFFAOYSA-N
XLogP3.32
TPSA94.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1H-indole-3-carbonyl)piperidin-1-yl]sulfonylbenzonitrile?
The IUPAC name of 2-[4-(1H-indole-3-carbonyl)piperidin-1-yl]sulfonylbenzonitrile (CID 110643547) is 2-[4-(1H-indole-3-carbonyl)piperidin-1-yl]sulfonylbenzonitrile.
What is the SMILES notation for 2-[4-(1H-indole-3-carbonyl)piperidin-1-yl]sulfonylbenzonitrile?
The canonical SMILES for 2-[4-(1H-indole-3-carbonyl)piperidin-1-yl]sulfonylbenzonitrile is N#Cc1ccccc1S(=O)(=O)N1CCC(C(=O)c2c[nH]c3ccccc23)CC1.
What is the InChIKey of 2-[4-(1H-indole-3-carbonyl)piperidin-1-yl]sulfonylbenzonitrile?
The InChIKey is RMQMHJXUYSFBMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O3S/c22-13-16-5-1-4-8-20(16)28(26,27)24-11-9-15(10-12-24)21(25)18-14-23-19-7-3-2-6-17(18)19/h1-8,14-15,23H,9-12H2.
What are the key properties of 2-[4-(1H-indole-3-carbonyl)piperidin-1-yl]sulfonylbenzonitrile?
2-[4-(1H-indole-3-carbonyl)piperidin-1-yl]sulfonylbenzonitrile has a molecular weight of 393.47 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1H-indole-3-carbonyl)piperidin-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 110643547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).