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

C23H29N5O4S — CID 10344705

IUPACN-[4-[4-[2-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]acetyl]piperazin-1-yl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc(N2CCN(C(=O)COc3ccc4[nH]cc(CCN)c4c3)CC2)cc1
InChIInChI=1S/C23H29N5O4S/c1-33(30,31)26-18-2-4-19(5-3-18)27-10-12-28(13-11-27)23(29)16-32-20-6-7-22-21(14-20)17(8-9-24)15-25-22/h2-7,14-15,25-26H,8-13,16,24H2,1H3
InChIKeyGKMNJUKCOSBXMW-UHFFFAOYSA-N
MW471.58 g/mol
LogP1.77
Rot. Bonds8

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

N-[4-[4-[2-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]acetyl]piperazin-1-yl]phenyl]methanesulfonamide (PubChem CID 10344705) has the molecular formula C23H29N5O4S and a molecular weight of 471.58 g/mol. Its IUPAC name is N-[4-[4-[2-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]acetyl]piperazin-1-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[4-[2-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]acetyl]piperazin-1-yl]phenyl]methanesulfonamide
PubChem CID10344705
Molecular FormulaC23H29N5O4S
Molecular Weight471.58 g/mol
Exact Mass471.19
IUPAC NameN-[4-[4-[2-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]acetyl]piperazin-1-yl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc(N2CCN(C(=O)COc3ccc4[nH]cc(CCN)c4c3)CC2)cc1
InChIInChI=1S/C23H29N5O4S/c1-33(30,31)26-18-2-4-19(5-3-18)27-10-12-28(13-11-27)23(29)16-32-20-6-7-22-21(14-20)17(8-9-24)15-25-22/h2-7,14-15,25-26H,8-13,16,24H2,1H3
InChIKeyGKMNJUKCOSBXMW-UHFFFAOYSA-N
XLogP1.77
TPSA120.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.58
LogP ≤ 51.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

Donitriptan
CID 197706
Piromelatine
CID 24815904
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CID 563605
2-[2-Ethanesulfonylamino-3-(5-propoxy-1H-indol-3-YL)-propionylamino]-pentanedioic acid 5-amide 1-(4-carbamimidoyl-benzylamide)
CID 5326888
GR 128107
CID 44208891
5-Methoxy-3-{4-[4-(4-methoxy-phenyl)-piperazin-1-yl]-butyl}-1H-indole
CID 9800737
N-(4-{5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]pyridin-3-yl}phenyl)acetamide
CID 10126724
2-[3-(2-Amino-ethyl)-1H-indol-5-yloxy]-1-(4-{2-[3-(2-amino-ethyl)-1H-indol-5-yloxy]-acetyl}-piperazin-1-yl)-ethanone
CID 9984109
2-[3-(2-Amino-ethyl)-1H-indol-5-yloxy]-1-(4-phenyl-piperazin-1-yl)-ethanone
CID 9999722
2-[3-(2-Amino-ethyl)-1H-indol-5-yloxy]-N-[4-(4-{2-[3-(2-amino-ethyl)-1H-indol-5-yloxy]-acetyl}-piperazin-1-yl)-phenyl]-acetamide
CID 10008868
2-[3-(2-Amino-ethyl)-1H-indol-5-yloxy]-1-[4-(2-nitro-phenyl)-piperazin-1-yl]-ethanone
CID 10047915

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]methanesulfonamide?
The IUPAC name of N-[4-[4-[2-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]acetyl]piperazin-1-yl]phenyl]methanesulfonamide (CID 10344705) is N-[4-[4-[2-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]acetyl]piperazin-1-yl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[4-[2-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]acetyl]piperazin-1-yl]phenyl]methanesulfonamide?
The canonical SMILES for N-[4-[4-[2-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]acetyl]piperazin-1-yl]phenyl]methanesulfonamide is CS(=O)(=O)Nc1ccc(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]methanesulfonamide?
The InChIKey is GKMNJUKCOSBXMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O4S/c1-33(30,31)26-18-2-4-19(5-3-18)27-10-12-28(13-11-27)23(29)16-32-20-6-7-22-21(14-20)17(8-9-24)15-25-22/h2-7,14-15,25-26H,8-13,16,24H2,1H3.
What are the key properties of N-[4-[4-[2-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]acetyl]piperazin-1-yl]phenyl]methanesulfonamide?
N-[4-[4-[2-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]acetyl]piperazin-1-yl]phenyl]methanesulfonamide has a molecular weight of 471.58 g/mol, XLogP of 1.77, 8 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]methanesulfonamide is sourced from PubChem (CID 10344705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).