6-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]-1-[4-(4-aminophenyl)piperazin-1-yl]hexan-1-one;hydrochloride

C26H36ClN5O2 — CID 19691191

IUPAC6-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]-1-[4-(4-aminophenyl)piperazin-1-yl]hexan-1-one;hydrochloride
SMILESCl.NCCc1c[nH]c2ccc(OCCCCCC(=O)N3CCN(c4ccc(N)cc4)CC3)cc12
InChIInChI=1S/C26H35N5O2.ClH/c27-12-11-20-19-29-25-10-9-23(18-24(20)25)33-17-3-1-2-4-26(32)31-15-13-30(14-16-31)22-7-5-21(28)6-8-22;/h5-10,18-19,29H,1-4,11-17,27-28H2;1H
InChIKeyTWMXWGNWNQCSSD-UHFFFAOYSA-N
MW486.06 g/mol
LogP3.96
Rot. Bonds10

About 6-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]-1-[4-(4-aminophenyl)piperazin-1-yl]hexan-1-one;hydrochloride

6-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]-1-[4-(4-aminophenyl)piperazin-1-yl]hexan-1-one;hydrochloride (PubChem CID 19691191) has the molecular formula C26H36ClN5O2 and a molecular weight of 486.06 g/mol. Its IUPAC name is 6-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]-1-[4-(4-aminophenyl)piperazin-1-yl]hexan-1-one;hydrochloride.

Molecular Properties

Compound Name6-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]-1-[4-(4-aminophenyl)piperazin-1-yl]hexan-1-one;hydrochloride
PubChem CID19691191
Molecular FormulaC26H36ClN5O2
Molecular Weight486.06 g/mol
Exact Mass485.26
IUPAC Name6-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]-1-[4-(4-aminophenyl)piperazin-1-yl]hexan-1-one;hydrochloride
SMILESCl.NCCc1c[nH]c2ccc(OCCCCCC(=O)N3CCN(c4ccc(N)cc4)CC3)cc12
InChIInChI=1S/C26H35N5O2.ClH/c27-12-11-20-19-29-25-10-9-23(18-24(20)25)33-17-3-1-2-4-26(32)31-15-13-30(14-16-31)22-7-5-21(28)6-8-22;/h5-10,18-19,29H,1-4,11-17,27-28H2;1H
InChIKeyTWMXWGNWNQCSSD-UHFFFAOYSA-N
XLogP3.96
TPSA100.61 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.06
LogP ≤ 53.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-[4-[4-[2-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]acetyl]piperazin-1-yl]phenyl]-2-phenylacetamide
CID 19691157
N-[4-[4-[2-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]acetyl]piperazin-1-yl]phenyl]benzenesulfonamide;hydrochloride
CID 19691093
5-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]pentan-1-amine
CID 15341730
2-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]-1-[4-[4-(1,3-benzothiazol-2-yl)phenyl]piperazin-1-yl]ethanone
CID 15411583
2-[5-(2-fluoroethoxy)-1H-indol-3-yl]ethanamine
CID 71510843
2-(5-octoxy-1H-indol-3-yl)ethanamine
CID 10613373
2-(5-pentoxy-1H-indol-3-yl)ethanamine
CID 10848041
2-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]-1-[4-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]piperazin-1-yl]ethanone;(E)-but-2-enedioic acid
CID 18504838
2-[5-[2-[4-(4-cyanophenyl)piperazin-1-yl]-2-oxoethoxy]-1H-indol-3-yl]ethylazanium
CID 137349273
2-[4-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]butyl]isoindole-1,3-dione;hydrochloride
CID 19029941
bis[3-(2-aminoethyl)-1H-indol-5-yl] hexanedioate
CID 57477029
ethane;1-[4-(4-isocyanophenyl)piperazin-1-yl]-2-[(3-propyl-1H-indol-5-yl)oxy]ethanone
CID 90905106

Frequently Asked Questions

What is the IUPAC name of 6-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]-1-[4-(4-aminophenyl)piperazin-1-yl]hexan-1-one;hydrochloride?
The IUPAC name of 6-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]-1-[4-(4-aminophenyl)piperazin-1-yl]hexan-1-one;hydrochloride (CID 19691191) is 6-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]-1-[4-(4-aminophenyl)piperazin-1-yl]hexan-1-one;hydrochloride.
What is the SMILES notation for 6-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]-1-[4-(4-aminophenyl)piperazin-1-yl]hexan-1-one;hydrochloride?
The canonical SMILES for 6-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]-1-[4-(4-aminophenyl)piperazin-1-yl]hexan-1-one;hydrochloride is Cl.NCCc1c[nH]c2ccc(OCCCCCC(=O)N3CCN(c4ccc(N)cc4)CC3)cc12.
What is the InChIKey of 6-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]-1-[4-(4-aminophenyl)piperazin-1-yl]hexan-1-one;hydrochloride?
The InChIKey is TWMXWGNWNQCSSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N5O2.ClH/c27-12-11-20-19-29-25-10-9-23(18-24(20)25)33-17-3-1-2-4-26(32)31-15-13-30(14-16-31)22-7-5-21(28)6-8-22;/h5-10,18-19,29H,1-4,11-17,27-28H2;1H.
What are the key properties of 6-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]-1-[4-(4-aminophenyl)piperazin-1-yl]hexan-1-one;hydrochloride?
6-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]-1-[4-(4-aminophenyl)piperazin-1-yl]hexan-1-one;hydrochloride has a molecular weight of 486.06 g/mol, XLogP of 3.96, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]-1-[4-(4-aminophenyl)piperazin-1-yl]hexan-1-one;hydrochloride is sourced from PubChem (CID 19691191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).