1-[4-[3-(5-chloro-1H-indol-3-yl)propylamino]sulfanylphenoxy]-3-piperazin-1-ylpropan-2-ol

C24H31ClN4O2S — CID 166658504

IUPAC1-[4-[3-(5-chloro-1H-indol-3-yl)propylamino]sulfanylphenoxy]-3-piperazin-1-ylpropan-2-ol
SMILESOC(COc1ccc(SNCCCc2c[nH]c3ccc(Cl)cc23)cc1)CN1CCNCC1
InChIInChI=1S/C24H31ClN4O2S/c25-19-3-8-24-23(14-19)18(15-27-24)2-1-9-28-32-22-6-4-21(5-7-22)31-17-20(30)16-29-12-10-26-11-13-29/h3-8,14-15,20,26-28,30H,1-2,9-13,16-17H2
InChIKeyLHFJYTMFXYRECX-UHFFFAOYSA-N
MW475.06 g/mol
LogP3.70
Rot. Bonds11

About 1-[4-[3-(5-chloro-1H-indol-3-yl)propylamino]sulfanylphenoxy]-3-piperazin-1-ylpropan-2-ol

1-[4-[3-(5-chloro-1H-indol-3-yl)propylamino]sulfanylphenoxy]-3-piperazin-1-ylpropan-2-ol (PubChem CID 166658504) has the molecular formula C24H31ClN4O2S and a molecular weight of 475.06 g/mol. Its IUPAC name is 1-[4-[3-(5-chloro-1H-indol-3-yl)propylamino]sulfanylphenoxy]-3-piperazin-1-ylpropan-2-ol.

Molecular Properties

Compound Name1-[4-[3-(5-chloro-1H-indol-3-yl)propylamino]sulfanylphenoxy]-3-piperazin-1-ylpropan-2-ol
PubChem CID166658504
Molecular FormulaC24H31ClN4O2S
Molecular Weight475.06 g/mol
Exact Mass474.19
IUPAC Name1-[4-[3-(5-chloro-1H-indol-3-yl)propylamino]sulfanylphenoxy]-3-piperazin-1-ylpropan-2-ol
SMILESOC(COc1ccc(SNCCCc2c[nH]c3ccc(Cl)cc23)cc1)CN1CCNCC1
InChIInChI=1S/C24H31ClN4O2S/c25-19-3-8-24-23(14-19)18(15-27-24)2-1-9-28-32-22-6-4-21(5-7-22)31-17-20(30)16-29-12-10-26-11-13-29/h3-8,14-15,20,26-28,30H,1-2,9-13,16-17H2
InChIKeyLHFJYTMFXYRECX-UHFFFAOYSA-N
XLogP3.70
TPSA72.55 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.06
LogP ≤ 53.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[4-[3-(5-chloro-1H-indol-3-yl)propylamino]sulfanylphenoxy]-3-piperazin-1-ylpropan-2-ol with MolForge

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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-chloro-1H-indol-3-yl)-N-[4-(4-piperidin-1-ylbutyl)phenyl]sulfanylpropan-1-amine
CID 166658492
3-(5-chloro-1H-indol-3-yl)-N-[4-[4-(4-methylpiperazin-1-yl)butyl]phenyl]sulfanylpropan-1-amine
CID 166658624
(2S)-1-(4-chlorophenoxy)-3-(1,4-diazepan-1-yl)propan-2-ol
CID 95067055
5-chloro-3-(2-piperazin-1-ylethyl)-1H-indole
CID 82277469
3-(5-chloro-2H-indazol-3-yl)-N-[4-(3-piperazin-1-ylpropoxy)phenyl]sulfanylpropan-1-amine
CID 166658641
3-(5-fluoro-1H-indol-3-yl)-N-[4-(3-piperidin-4-ylpropoxy)phenyl]sulfanylpropan-1-amine
CID 166658598
N-[4-[3-(4-ethylpiperazin-1-yl)propoxy]phenyl]sulfanyl-3-(5-fluoro-1H-indol-3-yl)propan-1-amine
CID 166658478
1-[3-[4-[3-(1H-indol-3-yl)propylamino]sulfanylphenoxy]propyl]piperidin-4-ol
CID 166658549
N-[4-[3-(5-chloro-1H-indol-3-yl)propylamino]sulfanylphenyl]-4-(4-methylpiperazin-1-yl)pyridin-2-amine
CID 166658567
N-[3-(5-chloro-1H-indol-3-yl)propyl]-4-(3-pyrrolidin-1-ylpropoxy)benzenesulfonamide
CID 156806832
6-chloro-N-[4-[3-(5-chloro-1H-indol-3-yl)propylamino]sulfanylphenyl]-4-(4-methylpiperazin-1-yl)pyridin-2-amine
CID 166658520

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(5-chloro-1H-indol-3-yl)propylamino]sulfanylphenoxy]-3-piperazin-1-ylpropan-2-ol?
The IUPAC name of 1-[4-[3-(5-chloro-1H-indol-3-yl)propylamino]sulfanylphenoxy]-3-piperazin-1-ylpropan-2-ol (CID 166658504) is 1-[4-[3-(5-chloro-1H-indol-3-yl)propylamino]sulfanylphenoxy]-3-piperazin-1-ylpropan-2-ol.
What is the SMILES notation for 1-[4-[3-(5-chloro-1H-indol-3-yl)propylamino]sulfanylphenoxy]-3-piperazin-1-ylpropan-2-ol?
The canonical SMILES for 1-[4-[3-(5-chloro-1H-indol-3-yl)propylamino]sulfanylphenoxy]-3-piperazin-1-ylpropan-2-ol is OC(COc1ccc(SNCCCc2c[nH]c3ccc(Cl)cc23)cc1)CN1CCNCC1.
What is the InChIKey of 1-[4-[3-(5-chloro-1H-indol-3-yl)propylamino]sulfanylphenoxy]-3-piperazin-1-ylpropan-2-ol?
The InChIKey is LHFJYTMFXYRECX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31ClN4O2S/c25-19-3-8-24-23(14-19)18(15-27-24)2-1-9-28-32-22-6-4-21(5-7-22)31-17-20(30)16-29-12-10-26-11-13-29/h3-8,14-15,20,26-28,30H,1-2,9-13,16-17H2.
What are the key properties of 1-[4-[3-(5-chloro-1H-indol-3-yl)propylamino]sulfanylphenoxy]-3-piperazin-1-ylpropan-2-ol?
1-[4-[3-(5-chloro-1H-indol-3-yl)propylamino]sulfanylphenoxy]-3-piperazin-1-ylpropan-2-ol has a molecular weight of 475.06 g/mol, XLogP of 3.70, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(5-chloro-1H-indol-3-yl)propylamino]sulfanylphenoxy]-3-piperazin-1-ylpropan-2-ol is sourced from PubChem (CID 166658504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).