N-[2-(3-cyano-1H-indol-5-yl)ethyl]-4-(1-methylsulfonylpiperidin-4-yl)benzamide

C24H26N4O3S — CID 18617516

IUPACN-[2-(3-cyano-1H-indol-5-yl)ethyl]-4-(1-methylsulfonylpiperidin-4-yl)benzamide
SMILESCS(=O)(=O)N1CCC(c2ccc(C(=O)NCCc3ccc4[nH]cc(C#N)c4c3)cc2)CC1
InChIInChI=1S/C24H26N4O3S/c1-32(30,31)28-12-9-19(10-13-28)18-3-5-20(6-4-18)24(29)26-11-8-17-2-7-23-22(14-17)21(15-25)16-27-23/h2-7,14,16,19,27H,8-13H2,1H3,(H,26,29)
InChIKeyOPHCYQZKSPKWIU-UHFFFAOYSA-N
MW450.56 g/mol
LogP3.15
Rot. Bonds6

About N-[2-(3-cyano-1H-indol-5-yl)ethyl]-4-(1-methylsulfonylpiperidin-4-yl)benzamide

N-[2-(3-cyano-1H-indol-5-yl)ethyl]-4-(1-methylsulfonylpiperidin-4-yl)benzamide (PubChem CID 18617516) has the molecular formula C24H26N4O3S and a molecular weight of 450.56 g/mol. Its IUPAC name is N-[2-(3-cyano-1H-indol-5-yl)ethyl]-4-(1-methylsulfonylpiperidin-4-yl)benzamide.

Molecular Properties

Compound NameN-[2-(3-cyano-1H-indol-5-yl)ethyl]-4-(1-methylsulfonylpiperidin-4-yl)benzamide
PubChem CID18617516
Molecular FormulaC24H26N4O3S
Molecular Weight450.56 g/mol
Exact Mass450.17
IUPAC NameN-[2-(3-cyano-1H-indol-5-yl)ethyl]-4-(1-methylsulfonylpiperidin-4-yl)benzamide
SMILESCS(=O)(=O)N1CCC(c2ccc(C(=O)NCCc3ccc4[nH]cc(C#N)c4c3)cc2)CC1
InChIInChI=1S/C24H26N4O3S/c1-32(30,31)28-12-9-19(10-13-28)18-3-5-20(6-4-18)24(29)26-11-8-17-2-7-23-22(14-17)21(15-25)16-27-23/h2-7,14,16,19,27H,8-13H2,1H3,(H,26,29)
InChIKeyOPHCYQZKSPKWIU-UHFFFAOYSA-N
XLogP3.15
TPSA106.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.56
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3-cyano-1H-indol-5-yl)ethyl]-4-(1-methylsulfonylpiperidin-4-yl)benzamide?
The IUPAC name of N-[2-(3-cyano-1H-indol-5-yl)ethyl]-4-(1-methylsulfonylpiperidin-4-yl)benzamide (CID 18617516) is N-[2-(3-cyano-1H-indol-5-yl)ethyl]-4-(1-methylsulfonylpiperidin-4-yl)benzamide.
What is the SMILES notation for N-[2-(3-cyano-1H-indol-5-yl)ethyl]-4-(1-methylsulfonylpiperidin-4-yl)benzamide?
The canonical SMILES for N-[2-(3-cyano-1H-indol-5-yl)ethyl]-4-(1-methylsulfonylpiperidin-4-yl)benzamide is CS(=O)(=O)N1CCC(c2ccc(C(=O)NCCc3ccc4[nH]cc(C#N)c4c3)cc2)CC1.
What is the InChIKey of N-[2-(3-cyano-1H-indol-5-yl)ethyl]-4-(1-methylsulfonylpiperidin-4-yl)benzamide?
The InChIKey is OPHCYQZKSPKWIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O3S/c1-32(30,31)28-12-9-19(10-13-28)18-3-5-20(6-4-18)24(29)26-11-8-17-2-7-23-22(14-17)21(15-25)16-27-23/h2-7,14,16,19,27H,8-13H2,1H3,(H,26,29).
What are the key properties of N-[2-(3-cyano-1H-indol-5-yl)ethyl]-4-(1-methylsulfonylpiperidin-4-yl)benzamide?
N-[2-(3-cyano-1H-indol-5-yl)ethyl]-4-(1-methylsulfonylpiperidin-4-yl)benzamide has a molecular weight of 450.56 g/mol, XLogP of 3.15, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-cyano-1H-indol-5-yl)ethyl]-4-(1-methylsulfonylpiperidin-4-yl)benzamide is sourced from PubChem (CID 18617516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).