5-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]-1-[4-(4-aminophenyl)piperazin-1-yl]pentan-1-one

C25H33N5O2 — CID 10003116

IUPAC5-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]-1-[4-(4-aminophenyl)piperazin-1-yl]pentan-1-one
SMILESNCCc1c[nH]c2ccc(OCCCCC(=O)N3CCN(c4ccc(N)cc4)CC3)cc12
InChIInChI=1S/C25H33N5O2/c26-11-10-19-18-28-24-9-8-22(17-23(19)24)32-16-2-1-3-25(31)30-14-12-29(13-15-30)21-6-4-20(27)5-7-21/h4-9,17-18,28H,1-3,10-16,26-27H2
InChIKeyYXFPYPSMRFWEDO-UHFFFAOYSA-N
MW435.57 g/mol
LogP3.15
Rot. Bonds9

About 5-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]-1-[4-(4-aminophenyl)piperazin-1-yl]pentan-1-one

5-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]-1-[4-(4-aminophenyl)piperazin-1-yl]pentan-1-one (PubChem CID 10003116) has the molecular formula C25H33N5O2 and a molecular weight of 435.57 g/mol. Its IUPAC name is 5-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]-1-[4-(4-aminophenyl)piperazin-1-yl]pentan-1-one.

Molecular Properties

Compound Name5-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]-1-[4-(4-aminophenyl)piperazin-1-yl]pentan-1-one
PubChem CID10003116
Molecular FormulaC25H33N5O2
Molecular Weight435.57 g/mol
Exact Mass435.26
IUPAC Name5-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]-1-[4-(4-aminophenyl)piperazin-1-yl]pentan-1-one
SMILESNCCc1c[nH]c2ccc(OCCCCC(=O)N3CCN(c4ccc(N)cc4)CC3)cc12
InChIInChI=1S/C25H33N5O2/c26-11-10-19-18-28-24-9-8-22(17-23(19)24)32-16-2-1-3-25(31)30-14-12-29(13-15-30)21-6-4-20(27)5-7-21/h4-9,17-18,28H,1-3,10-16,26-27H2
InChIKeyYXFPYPSMRFWEDO-UHFFFAOYSA-N
XLogP3.15
TPSA100.61 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.57
LogP ≤ 53.15
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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Frequently Asked Questions

What is the IUPAC name of 5-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]-1-[4-(4-aminophenyl)piperazin-1-yl]pentan-1-one?
The IUPAC name of 5-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]-1-[4-(4-aminophenyl)piperazin-1-yl]pentan-1-one (CID 10003116) is 5-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]-1-[4-(4-aminophenyl)piperazin-1-yl]pentan-1-one.
What is the SMILES notation for 5-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]-1-[4-(4-aminophenyl)piperazin-1-yl]pentan-1-one?
The canonical SMILES for 5-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]-1-[4-(4-aminophenyl)piperazin-1-yl]pentan-1-one is NCCc1c[nH]c2ccc(OCCCCC(=O)N3CCN(c4ccc(N)cc4)CC3)cc12.
What is the InChIKey of 5-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]-1-[4-(4-aminophenyl)piperazin-1-yl]pentan-1-one?
The InChIKey is YXFPYPSMRFWEDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N5O2/c26-11-10-19-18-28-24-9-8-22(17-23(19)24)32-16-2-1-3-25(31)30-14-12-29(13-15-30)21-6-4-20(27)5-7-21/h4-9,17-18,28H,1-3,10-16,26-27H2.
What are the key properties of 5-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]-1-[4-(4-aminophenyl)piperazin-1-yl]pentan-1-one?
5-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]-1-[4-(4-aminophenyl)piperazin-1-yl]pentan-1-one has a molecular weight of 435.57 g/mol, XLogP of 3.15, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]-1-[4-(4-aminophenyl)piperazin-1-yl]pentan-1-one is sourced from PubChem (CID 10003116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).