N-[4-[5-[[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]methyl]-1,2,4-oxadiazol-3-yl]phenyl]methanesulfonamide

C22H25N5O3S — CID 10094731

IUPACN-[4-[5-[[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]methyl]-1,2,4-oxadiazol-3-yl]phenyl]methanesulfonamide
SMILESCN(C)CCc1c[nH]c2ccc(Cc3nc(-c4ccc(NS(C)(=O)=O)cc4)no3)cc12
InChIInChI=1S/C22H25N5O3S/c1-27(2)11-10-17-14-23-20-9-4-15(12-19(17)20)13-21-24-22(25-30-21)16-5-7-18(8-6-16)26-31(3,28)29/h4-9,12,14,23,26H,10-11,13H2,1-3H3
InChIKeyYIRZCLCPNKBHHA-UHFFFAOYSA-N
MW439.54 g/mol
LogP3.28
Rot. Bonds8

About N-[4-[5-[[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]methyl]-1,2,4-oxadiazol-3-yl]phenyl]methanesulfonamide

N-[4-[5-[[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]methyl]-1,2,4-oxadiazol-3-yl]phenyl]methanesulfonamide (PubChem CID 10094731) has the molecular formula C22H25N5O3S and a molecular weight of 439.54 g/mol. Its IUPAC name is N-[4-[5-[[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]methyl]-1,2,4-oxadiazol-3-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[5-[[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]methyl]-1,2,4-oxadiazol-3-yl]phenyl]methanesulfonamide
PubChem CID10094731
Molecular FormulaC22H25N5O3S
Molecular Weight439.54 g/mol
Exact Mass439.17
IUPAC NameN-[4-[5-[[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]methyl]-1,2,4-oxadiazol-3-yl]phenyl]methanesulfonamide
SMILESCN(C)CCc1c[nH]c2ccc(Cc3nc(-c4ccc(NS(C)(=O)=O)cc4)no3)cc12
InChIInChI=1S/C22H25N5O3S/c1-27(2)11-10-17-14-23-20-9-4-15(12-19(17)20)13-21-24-22(25-30-21)16-5-7-18(8-6-16)26-31(3,28)29/h4-9,12,14,23,26H,10-11,13H2,1-3H3
InChIKeyYIRZCLCPNKBHHA-UHFFFAOYSA-N
XLogP3.28
TPSA104.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.54
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[5-[[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]methyl]-1,2,4-oxadiazol-3-yl]phenyl]methanesulfonamide?
The IUPAC name of N-[4-[5-[[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]methyl]-1,2,4-oxadiazol-3-yl]phenyl]methanesulfonamide (CID 10094731) is N-[4-[5-[[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]methyl]-1,2,4-oxadiazol-3-yl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[5-[[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]methyl]-1,2,4-oxadiazol-3-yl]phenyl]methanesulfonamide?
The canonical SMILES for N-[4-[5-[[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]methyl]-1,2,4-oxadiazol-3-yl]phenyl]methanesulfonamide is CN(C)CCc1c[nH]c2ccc(Cc3nc(-c4ccc(NS(C)(=O)=O)cc4)no3)cc12.
What is the InChIKey of N-[4-[5-[[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]methyl]-1,2,4-oxadiazol-3-yl]phenyl]methanesulfonamide?
The InChIKey is YIRZCLCPNKBHHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O3S/c1-27(2)11-10-17-14-23-20-9-4-15(12-19(17)20)13-21-24-22(25-30-21)16-5-7-18(8-6-16)26-31(3,28)29/h4-9,12,14,23,26H,10-11,13H2,1-3H3.
What are the key properties of N-[4-[5-[[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]methyl]-1,2,4-oxadiazol-3-yl]phenyl]methanesulfonamide?
N-[4-[5-[[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]methyl]-1,2,4-oxadiazol-3-yl]phenyl]methanesulfonamide has a molecular weight of 439.54 g/mol, XLogP of 3.28, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-[[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]methyl]-1,2,4-oxadiazol-3-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 10094731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).