N-[4-[3-(4-ethylpiperazin-1-yl)propoxy]phenyl]sulfanyl-3-(5-fluoro-1H-indol-3-yl)propan-1-amine

C26H35FN4OS — CID 166658478

IUPACN-[4-[3-(4-ethylpiperazin-1-yl)propoxy]phenyl]sulfanyl-3-(5-fluoro-1H-indol-3-yl)propan-1-amine
SMILESCCN1CCN(CCCOc2ccc(SNCCCc3c[nH]c4ccc(F)cc34)cc2)CC1
InChIInChI=1S/C26H35FN4OS/c1-2-30-14-16-31(17-15-30)13-4-18-32-23-7-9-24(10-8-23)33-29-12-3-5-21-20-28-26-11-6-22(27)19-25(21)26/h6-11,19-20,28-29H,2-5,12-18H2,1H3
InChIKeyYQDASWOKKVCPFK-UHFFFAOYSA-N
MW470.66 g/mol
LogP4.94
Rot. Bonds12

About N-[4-[3-(4-ethylpiperazin-1-yl)propoxy]phenyl]sulfanyl-3-(5-fluoro-1H-indol-3-yl)propan-1-amine

N-[4-[3-(4-ethylpiperazin-1-yl)propoxy]phenyl]sulfanyl-3-(5-fluoro-1H-indol-3-yl)propan-1-amine (PubChem CID 166658478) has the molecular formula C26H35FN4OS and a molecular weight of 470.66 g/mol. Its IUPAC name is N-[4-[3-(4-ethylpiperazin-1-yl)propoxy]phenyl]sulfanyl-3-(5-fluoro-1H-indol-3-yl)propan-1-amine.

Molecular Properties

Compound NameN-[4-[3-(4-ethylpiperazin-1-yl)propoxy]phenyl]sulfanyl-3-(5-fluoro-1H-indol-3-yl)propan-1-amine
PubChem CID166658478
Molecular FormulaC26H35FN4OS
Molecular Weight470.66 g/mol
Exact Mass470.25
IUPAC NameN-[4-[3-(4-ethylpiperazin-1-yl)propoxy]phenyl]sulfanyl-3-(5-fluoro-1H-indol-3-yl)propan-1-amine
SMILESCCN1CCN(CCCOc2ccc(SNCCCc3c[nH]c4ccc(F)cc34)cc2)CC1
InChIInChI=1S/C26H35FN4OS/c1-2-30-14-16-31(17-15-30)13-4-18-32-23-7-9-24(10-8-23)33-29-12-3-5-21-20-28-26-11-6-22(27)19-25(21)26/h6-11,19-20,28-29H,2-5,12-18H2,1H3
InChIKeyYQDASWOKKVCPFK-UHFFFAOYSA-N
XLogP4.94
TPSA43.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.66
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(5-chloro-1H-indol-3-yl)-N-[4-[3-(4-chloropiperidin-1-yl)propoxy]phenyl]sulfanylpropan-1-amine
CID 166658512
3-(5-fluoro-1H-indol-3-yl)-N-[4-(3-piperidin-4-ylpropoxy)phenyl]sulfanylpropan-1-amine
CID 166658598
1-[3-[4-[3-(1H-indol-3-yl)propylamino]sulfanylphenoxy]propyl]piperidin-4-ol
CID 166658549
3-[3-[4-[3-(5-fluoro-1H-indol-3-yl)propyl]piperazin-1-yl]propyl]-5-methoxy-1H-indole
CID 72734844
3-(5-chloro-1H-indol-3-yl)-N-[4-[4-(4-methylpiperazin-1-yl)butyl]phenyl]sulfanylpropan-1-amine
CID 166658624
3-(1H-indol-3-yl)-N-[4-[3-(1-methylpiperidin-4-yl)propoxy]phenyl]sulfanylpropan-1-amine
CID 166658603
3-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]propyl]-5-fluoro-1H-indole
CID 177378521
N-[3-(5-methyl-1H-indol-3-yl)propyl]-4-[3-(4-methylpiperazin-1-yl)propoxy]benzenesulfonamide
CID 156806673
1-[2-(4-ethylpiperazin-1-yl)ethyl]-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111973165
3-(5-chloro-1H-indol-3-yl)-N-[4-(4-piperidin-1-ylbutyl)phenyl]sulfanylpropan-1-amine
CID 166658492
1-ethyl-2-[2-(4-ethylpiperazin-1-yl)ethyl]-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]guanidine
CID 111972180
1-[4-[3-(5-chloro-1H-indol-3-yl)propylamino]sulfanylphenoxy]-3-piperazin-1-ylpropan-2-ol
CID 166658504

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-(4-ethylpiperazin-1-yl)propoxy]phenyl]sulfanyl-3-(5-fluoro-1H-indol-3-yl)propan-1-amine?
The IUPAC name of N-[4-[3-(4-ethylpiperazin-1-yl)propoxy]phenyl]sulfanyl-3-(5-fluoro-1H-indol-3-yl)propan-1-amine (CID 166658478) is N-[4-[3-(4-ethylpiperazin-1-yl)propoxy]phenyl]sulfanyl-3-(5-fluoro-1H-indol-3-yl)propan-1-amine.
What is the SMILES notation for N-[4-[3-(4-ethylpiperazin-1-yl)propoxy]phenyl]sulfanyl-3-(5-fluoro-1H-indol-3-yl)propan-1-amine?
The canonical SMILES for N-[4-[3-(4-ethylpiperazin-1-yl)propoxy]phenyl]sulfanyl-3-(5-fluoro-1H-indol-3-yl)propan-1-amine is CCN1CCN(CCCOc2ccc(SNCCCc3c[nH]c4ccc(F)cc34)cc2)CC1.
What is the InChIKey of N-[4-[3-(4-ethylpiperazin-1-yl)propoxy]phenyl]sulfanyl-3-(5-fluoro-1H-indol-3-yl)propan-1-amine?
The InChIKey is YQDASWOKKVCPFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35FN4OS/c1-2-30-14-16-31(17-15-30)13-4-18-32-23-7-9-24(10-8-23)33-29-12-3-5-21-20-28-26-11-6-22(27)19-25(21)26/h6-11,19-20,28-29H,2-5,12-18H2,1H3.
What are the key properties of N-[4-[3-(4-ethylpiperazin-1-yl)propoxy]phenyl]sulfanyl-3-(5-fluoro-1H-indol-3-yl)propan-1-amine?
N-[4-[3-(4-ethylpiperazin-1-yl)propoxy]phenyl]sulfanyl-3-(5-fluoro-1H-indol-3-yl)propan-1-amine has a molecular weight of 470.66 g/mol, XLogP of 4.94, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-(4-ethylpiperazin-1-yl)propoxy]phenyl]sulfanyl-3-(5-fluoro-1H-indol-3-yl)propan-1-amine is sourced from PubChem (CID 166658478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).