N-[[4-[4-[2-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]acetyl]piperazin-1-yl]phenyl]methyl]methanesulfonamide

C24H31N5O4S — CID 10458087

IUPACN-[[4-[4-[2-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]acetyl]piperazin-1-yl]phenyl]methyl]methanesulfonamide
SMILESCS(=O)(=O)NCc1ccc(N2CCN(C(=O)COc3ccc4[nH]cc(CCN)c4c3)CC2)cc1
InChIInChI=1S/C24H31N5O4S/c1-34(31,32)27-15-18-2-4-20(5-3-18)28-10-12-29(13-11-28)24(30)17-33-21-6-7-23-22(14-21)19(8-9-25)16-26-23/h2-7,14,16,26-27H,8-13,15,17,25H2,1H3
InChIKeyDVYZYMFXNRJPCO-UHFFFAOYSA-N
MW485.61 g/mol
LogP1.45
Rot. Bonds9

About N-[[4-[4-[2-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]acetyl]piperazin-1-yl]phenyl]methyl]methanesulfonamide

N-[[4-[4-[2-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]acetyl]piperazin-1-yl]phenyl]methyl]methanesulfonamide (PubChem CID 10458087) has the molecular formula C24H31N5O4S and a molecular weight of 485.61 g/mol. Its IUPAC name is N-[[4-[4-[2-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]acetyl]piperazin-1-yl]phenyl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[[4-[4-[2-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]acetyl]piperazin-1-yl]phenyl]methyl]methanesulfonamide
PubChem CID10458087
Molecular FormulaC24H31N5O4S
Molecular Weight485.61 g/mol
Exact Mass485.21
IUPAC NameN-[[4-[4-[2-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]acetyl]piperazin-1-yl]phenyl]methyl]methanesulfonamide
SMILESCS(=O)(=O)NCc1ccc(N2CCN(C(=O)COc3ccc4[nH]cc(CCN)c4c3)CC2)cc1
InChIInChI=1S/C24H31N5O4S/c1-34(31,32)27-15-18-2-4-20(5-3-18)28-10-12-29(13-11-28)24(30)17-33-21-6-7-23-22(14-21)19(8-9-25)16-26-23/h2-7,14,16,26-27H,8-13,15,17,25H2,1H3
InChIKeyDVYZYMFXNRJPCO-UHFFFAOYSA-N
XLogP1.45
TPSA120.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.61
LogP ≤ 51.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[4-[2-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]acetyl]piperazin-1-yl]phenyl]methyl]methanesulfonamide?
The IUPAC name of N-[[4-[4-[2-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]acetyl]piperazin-1-yl]phenyl]methyl]methanesulfonamide (CID 10458087) is N-[[4-[4-[2-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]acetyl]piperazin-1-yl]phenyl]methyl]methanesulfonamide.
What is the SMILES notation for N-[[4-[4-[2-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]acetyl]piperazin-1-yl]phenyl]methyl]methanesulfonamide?
The canonical SMILES for N-[[4-[4-[2-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]acetyl]piperazin-1-yl]phenyl]methyl]methanesulfonamide is CS(=O)(=O)NCc1ccc(N2CCN(C(=O)COc3ccc4[nH]cc(CCN)c4c3)CC2)cc1.
What is the InChIKey of N-[[4-[4-[2-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]acetyl]piperazin-1-yl]phenyl]methyl]methanesulfonamide?
The InChIKey is DVYZYMFXNRJPCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5O4S/c1-34(31,32)27-15-18-2-4-20(5-3-18)28-10-12-29(13-11-28)24(30)17-33-21-6-7-23-22(14-21)19(8-9-25)16-26-23/h2-7,14,16,26-27H,8-13,15,17,25H2,1H3.
What are the key properties of N-[[4-[4-[2-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]acetyl]piperazin-1-yl]phenyl]methyl]methanesulfonamide?
N-[[4-[4-[2-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]acetyl]piperazin-1-yl]phenyl]methyl]methanesulfonamide has a molecular weight of 485.61 g/mol, XLogP of 1.45, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[4-[2-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]acetyl]piperazin-1-yl]phenyl]methyl]methanesulfonamide is sourced from PubChem (CID 10458087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).