[3-butyl-5-(1H-indol-3-ylmethoxy)phenyl] 4-piperazin-1-ylbutanoate

C27H35N3O3 — CID 147070708

IUPAC[3-butyl-5-(1H-indol-3-ylmethoxy)phenyl] 4-piperazin-1-ylbutanoate
SMILESCCCCc1cc(OCc2c[nH]c3ccccc23)cc(OC(=O)CCCN2CCNCC2)c1
InChIInChI=1S/C27H35N3O3/c1-2-3-7-21-16-23(32-20-22-19-29-26-9-5-4-8-25(22)26)18-24(17-21)33-27(31)10-6-13-30-14-11-28-12-15-30/h4-5,8-9,16-19,28-29H,2-3,6-7,10-15,20H2,1H3
InChIKeyBEZMGIJBXAQONB-UHFFFAOYSA-N
MW449.60 g/mol
LogP4.68
Rot. Bonds11

About [3-butyl-5-(1H-indol-3-ylmethoxy)phenyl] 4-piperazin-1-ylbutanoate

[3-butyl-5-(1H-indol-3-ylmethoxy)phenyl] 4-piperazin-1-ylbutanoate (PubChem CID 147070708) has the molecular formula C27H35N3O3 and a molecular weight of 449.60 g/mol. Its IUPAC name is [3-butyl-5-(1H-indol-3-ylmethoxy)phenyl] 4-piperazin-1-ylbutanoate.

Molecular Properties

Compound Name[3-butyl-5-(1H-indol-3-ylmethoxy)phenyl] 4-piperazin-1-ylbutanoate
PubChem CID147070708
Molecular FormulaC27H35N3O3
Molecular Weight449.60 g/mol
Exact Mass449.27
IUPAC Name[3-butyl-5-(1H-indol-3-ylmethoxy)phenyl] 4-piperazin-1-ylbutanoate
SMILESCCCCc1cc(OCc2c[nH]c3ccccc23)cc(OC(=O)CCCN2CCNCC2)c1
InChIInChI=1S/C27H35N3O3/c1-2-3-7-21-16-23(32-20-22-19-29-26-9-5-4-8-25(22)26)18-24(17-21)33-27(31)10-6-13-30-14-11-28-12-15-30/h4-5,8-9,16-19,28-29H,2-3,6-7,10-15,20H2,1H3
InChIKeyBEZMGIJBXAQONB-UHFFFAOYSA-N
XLogP4.68
TPSA66.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.60
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

1-(2-aminoethyl)-3-[3-ethyl-4-(1H-indol-3-ylmethyl)phenyl]urea;1-[3-butyl-5-hydroxy-4-(1H-indol-3-ylmethyl)phenyl]-3-[2-(4-methylpiperazin-1-yl)ethyl]urea;[3-butyl-5-(1H-indol-3-ylmethoxy)phenyl] 4-(4-methylpiperazin-1-yl)butanoate;1-[3-ethyl-4-(1H-indol-3-ylmethyl)phenyl]-3-[2-(1H-imidazol-5-yl)ethyl]urea;1-[3-ethyl-4-(1H-indol-3-ylmethyl)phenyl]-3-[2-(4-methylpiperazin-1-yl)ethyl]urea;1-[3-ethyl-4-(1H-indol-3-ylmethyl)phenyl]-3-(2-piperazin-1-ylethyl)urea
CID 161406944
3-(4-piperazin-1-ylbutyl)-1H-indole
CID 95465204
1-[3-cyclopropyloxy-5-(1H-indol-3-ylmethyl)phenyl]-5-(4-methylpiperazin-1-yl)pentan-2-one
CID 158956639
1-[4-(1H-indol-3-ylmethyl)piperazin-1-yl]pentan-1-one
CID 110397461
[3-[(1-oxo-2H-isoquinolin-4-yl)methyl]phenyl] octanoate
CID 20608882
3-(3-piperazin-1-ylpropyl)-1H-indole-5-carboxylic acid
CID 83947210
2-(4-butylphenyl)-N-(3-piperazin-1-ylpropyl)acetamide;hydrochloride
CID 119394251
3-[3-(4-methylpiperazin-1-yl)propyl]-6-phenylmethoxy-1H-indole
CID 170864334
2-[3-[(2-methylphenyl)methoxy]phenyl]-N-(3-piperazin-1-ylpropyl)acetamide;hydrochloride
CID 119390993
pentyl 3-(1H-indol-3-yl)propanoate
CID 70811312
ethyl 4-(1H-indol-3-yl)butanoate;hydrochloride
CID 67834075
benzyl 4-(1,4-diazepan-1-yl)butanoate
CID 164946182

Frequently Asked Questions

What is the IUPAC name of [3-butyl-5-(1H-indol-3-ylmethoxy)phenyl] 4-piperazin-1-ylbutanoate?
The IUPAC name of [3-butyl-5-(1H-indol-3-ylmethoxy)phenyl] 4-piperazin-1-ylbutanoate (CID 147070708) is [3-butyl-5-(1H-indol-3-ylmethoxy)phenyl] 4-piperazin-1-ylbutanoate.
What is the SMILES notation for [3-butyl-5-(1H-indol-3-ylmethoxy)phenyl] 4-piperazin-1-ylbutanoate?
The canonical SMILES for [3-butyl-5-(1H-indol-3-ylmethoxy)phenyl] 4-piperazin-1-ylbutanoate is CCCCc1cc(OCc2c[nH]c3ccccc23)cc(OC(=O)CCCN2CCNCC2)c1.
What is the InChIKey of [3-butyl-5-(1H-indol-3-ylmethoxy)phenyl] 4-piperazin-1-ylbutanoate?
The InChIKey is BEZMGIJBXAQONB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O3/c1-2-3-7-21-16-23(32-20-22-19-29-26-9-5-4-8-25(22)26)18-24(17-21)33-27(31)10-6-13-30-14-11-28-12-15-30/h4-5,8-9,16-19,28-29H,2-3,6-7,10-15,20H2,1H3.
What are the key properties of [3-butyl-5-(1H-indol-3-ylmethoxy)phenyl] 4-piperazin-1-ylbutanoate?
[3-butyl-5-(1H-indol-3-ylmethoxy)phenyl] 4-piperazin-1-ylbutanoate has a molecular weight of 449.60 g/mol, XLogP of 4.68, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-butyl-5-(1H-indol-3-ylmethoxy)phenyl] 4-piperazin-1-ylbutanoate is sourced from PubChem (CID 147070708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).