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

C21H23N5O3S — CID 10251827

IUPACN-[4-[[5-[[3-(2-aminoethyl)-1H-indol-5-yl]methyl]-1,2,4-oxadiazol-3-yl]methyl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc(Cc2noc(Cc3ccc4[nH]cc(CCN)c4c3)n2)cc1
InChIInChI=1S/C21H23N5O3S/c1-30(27,28)26-17-5-2-14(3-6-17)11-20-24-21(29-25-20)12-15-4-7-19-18(10-15)16(8-9-22)13-23-19/h2-7,10,13,23,26H,8-9,11-12,22H2,1H3
InChIKeySORYYVCYBRVPBK-UHFFFAOYSA-N
MW425.51 g/mol
LogP2.61
Rot. Bonds8

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

N-[4-[[5-[[3-(2-aminoethyl)-1H-indol-5-yl]methyl]-1,2,4-oxadiazol-3-yl]methyl]phenyl]methanesulfonamide (PubChem CID 10251827) has the molecular formula C21H23N5O3S and a molecular weight of 425.51 g/mol. Its IUPAC name is N-[4-[[5-[[3-(2-aminoethyl)-1H-indol-5-yl]methyl]-1,2,4-oxadiazol-3-yl]methyl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[[5-[[3-(2-aminoethyl)-1H-indol-5-yl]methyl]-1,2,4-oxadiazol-3-yl]methyl]phenyl]methanesulfonamide
PubChem CID10251827
Molecular FormulaC21H23N5O3S
Molecular Weight425.51 g/mol
Exact Mass425.15
IUPAC NameN-[4-[[5-[[3-(2-aminoethyl)-1H-indol-5-yl]methyl]-1,2,4-oxadiazol-3-yl]methyl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc(Cc2noc(Cc3ccc4[nH]cc(CCN)c4c3)n2)cc1
InChIInChI=1S/C21H23N5O3S/c1-30(27,28)26-17-5-2-14(3-6-17)11-20-24-21(29-25-20)12-15-4-7-19-18(10-15)16(8-9-22)13-23-19/h2-7,10,13,23,26H,8-9,11-12,22H2,1H3
InChIKeySORYYVCYBRVPBK-UHFFFAOYSA-N
XLogP2.61
TPSA126.90 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[5-[[3-(2-aminoethyl)-1H-indol-5-yl]methyl]-1,2,4-oxadiazol-3-yl]methyl]phenyl]methanesulfonamide?
The IUPAC name of N-[4-[[5-[[3-(2-aminoethyl)-1H-indol-5-yl]methyl]-1,2,4-oxadiazol-3-yl]methyl]phenyl]methanesulfonamide (CID 10251827) is N-[4-[[5-[[3-(2-aminoethyl)-1H-indol-5-yl]methyl]-1,2,4-oxadiazol-3-yl]methyl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[[5-[[3-(2-aminoethyl)-1H-indol-5-yl]methyl]-1,2,4-oxadiazol-3-yl]methyl]phenyl]methanesulfonamide?
The canonical SMILES for N-[4-[[5-[[3-(2-aminoethyl)-1H-indol-5-yl]methyl]-1,2,4-oxadiazol-3-yl]methyl]phenyl]methanesulfonamide is CS(=O)(=O)Nc1ccc(Cc2noc(Cc3ccc4[nH]cc(CCN)c4c3)n2)cc1.
What is the InChIKey of N-[4-[[5-[[3-(2-aminoethyl)-1H-indol-5-yl]methyl]-1,2,4-oxadiazol-3-yl]methyl]phenyl]methanesulfonamide?
The InChIKey is SORYYVCYBRVPBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O3S/c1-30(27,28)26-17-5-2-14(3-6-17)11-20-24-21(29-25-20)12-15-4-7-19-18(10-15)16(8-9-22)13-23-19/h2-7,10,13,23,26H,8-9,11-12,22H2,1H3.
What are the key properties of N-[4-[[5-[[3-(2-aminoethyl)-1H-indol-5-yl]methyl]-1,2,4-oxadiazol-3-yl]methyl]phenyl]methanesulfonamide?
N-[4-[[5-[[3-(2-aminoethyl)-1H-indol-5-yl]methyl]-1,2,4-oxadiazol-3-yl]methyl]phenyl]methanesulfonamide has a molecular weight of 425.51 g/mol, XLogP of 2.61, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[5-[[3-(2-aminoethyl)-1H-indol-5-yl]methyl]-1,2,4-oxadiazol-3-yl]methyl]phenyl]methanesulfonamide is sourced from PubChem (CID 10251827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).