3-(5-fluoro-1H-indol-3-yl)-N-[4-(3-piperidin-4-ylpropoxy)phenyl]sulfanylpropan-1-amine

C25H32FN3OS — CID 166658598

IUPAC3-(5-fluoro-1H-indol-3-yl)-N-[4-(3-piperidin-4-ylpropoxy)phenyl]sulfanylpropan-1-amine
SMILESFc1ccc2[nH]cc(CCCNSc3ccc(OCCCC4CCNCC4)cc3)c2c1
InChIInChI=1S/C25H32FN3OS/c26-21-5-10-25-24(17-21)20(18-28-25)4-1-13-29-31-23-8-6-22(7-9-23)30-16-2-3-19-11-14-27-15-12-19/h5-10,17-19,27-29H,1-4,11-16H2
InChIKeyOCPXQFRXJABALB-UHFFFAOYSA-N
MW441.62 g/mol
LogP5.70
Rot. Bonds11

About 3-(5-fluoro-1H-indol-3-yl)-N-[4-(3-piperidin-4-ylpropoxy)phenyl]sulfanylpropan-1-amine

3-(5-fluoro-1H-indol-3-yl)-N-[4-(3-piperidin-4-ylpropoxy)phenyl]sulfanylpropan-1-amine (PubChem CID 166658598) has the molecular formula C25H32FN3OS and a molecular weight of 441.62 g/mol. Its IUPAC name is 3-(5-fluoro-1H-indol-3-yl)-N-[4-(3-piperidin-4-ylpropoxy)phenyl]sulfanylpropan-1-amine.

Molecular Properties

Compound Name3-(5-fluoro-1H-indol-3-yl)-N-[4-(3-piperidin-4-ylpropoxy)phenyl]sulfanylpropan-1-amine
PubChem CID166658598
Molecular FormulaC25H32FN3OS
Molecular Weight441.62 g/mol
Exact Mass441.23
IUPAC Name3-(5-fluoro-1H-indol-3-yl)-N-[4-(3-piperidin-4-ylpropoxy)phenyl]sulfanylpropan-1-amine
SMILESFc1ccc2[nH]cc(CCCNSc3ccc(OCCCC4CCNCC4)cc3)c2c1
InChIInChI=1S/C25H32FN3OS/c26-21-5-10-25-24(17-21)20(18-28-25)4-1-13-29-31-23-8-6-22(7-9-23)30-16-2-3-19-11-14-27-15-12-19/h5-10,17-19,27-29H,1-4,11-16H2
InChIKeyOCPXQFRXJABALB-UHFFFAOYSA-N
XLogP5.70
TPSA49.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.62
LogP ≤ 55.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

N-[4-[3-(4-ethylpiperazin-1-yl)propoxy]phenyl]sulfanyl-3-(5-fluoro-1H-indol-3-yl)propan-1-amine
CID 166658478
3-(1H-indol-3-yl)-N-[4-[3-(1-methylpiperidin-4-yl)propoxy]phenyl]sulfanylpropan-1-amine
CID 166658603
3-(5-chloro-1H-indol-3-yl)-N-[4-[3-(4-chloropiperidin-1-yl)propoxy]phenyl]sulfanylpropan-1-amine
CID 166658512
N-[3-(5-chloro-1H-indol-3-yl)propyl]-3-(3-piperidin-4-ylpropoxy)benzenesulfonamide
CID 156806720
1-[3-[4-[3-(1H-indol-3-yl)propylamino]sulfanylphenoxy]propyl]piperidin-4-ol
CID 166658549
1-[4-[3-(5-chloro-1H-indol-3-yl)propylamino]sulfanylphenoxy]-3-piperazin-1-ylpropan-2-ol
CID 166658504
4-[3-(2,4-difluorophenyl)propyl]piperidine
CID 21180653
N-[2-(5-fluoro-1H-indol-3-yl)ethyl]cyclopropanamine
CID 82493570
N-[3-(5-fluoro-1H-indol-3-yl)propyl]pentan-1-amine
CID 141110811
[4-[[3-(5-fluoro-1H-indol-3-yl)propylamino]methyl]piperidin-1-yl]-(4-methoxyphenyl)methanone
CID 169087243
[1-[3-(5-fluoro-1H-indol-3-yl)propyl]azetidin-3-yl]methanamine
CID 71151627
N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-3-phenoxypropanamide
CID 110731483

Frequently Asked Questions

What is the IUPAC name of 3-(5-fluoro-1H-indol-3-yl)-N-[4-(3-piperidin-4-ylpropoxy)phenyl]sulfanylpropan-1-amine?
The IUPAC name of 3-(5-fluoro-1H-indol-3-yl)-N-[4-(3-piperidin-4-ylpropoxy)phenyl]sulfanylpropan-1-amine (CID 166658598) is 3-(5-fluoro-1H-indol-3-yl)-N-[4-(3-piperidin-4-ylpropoxy)phenyl]sulfanylpropan-1-amine.
What is the SMILES notation for 3-(5-fluoro-1H-indol-3-yl)-N-[4-(3-piperidin-4-ylpropoxy)phenyl]sulfanylpropan-1-amine?
The canonical SMILES for 3-(5-fluoro-1H-indol-3-yl)-N-[4-(3-piperidin-4-ylpropoxy)phenyl]sulfanylpropan-1-amine is Fc1ccc2[nH]cc(CCCNSc3ccc(OCCCC4CCNCC4)cc3)c2c1.
What is the InChIKey of 3-(5-fluoro-1H-indol-3-yl)-N-[4-(3-piperidin-4-ylpropoxy)phenyl]sulfanylpropan-1-amine?
The InChIKey is OCPXQFRXJABALB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32FN3OS/c26-21-5-10-25-24(17-21)20(18-28-25)4-1-13-29-31-23-8-6-22(7-9-23)30-16-2-3-19-11-14-27-15-12-19/h5-10,17-19,27-29H,1-4,11-16H2.
What are the key properties of 3-(5-fluoro-1H-indol-3-yl)-N-[4-(3-piperidin-4-ylpropoxy)phenyl]sulfanylpropan-1-amine?
3-(5-fluoro-1H-indol-3-yl)-N-[4-(3-piperidin-4-ylpropoxy)phenyl]sulfanylpropan-1-amine has a molecular weight of 441.62 g/mol, XLogP of 5.70, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-fluoro-1H-indol-3-yl)-N-[4-(3-piperidin-4-ylpropoxy)phenyl]sulfanylpropan-1-amine is sourced from PubChem (CID 166658598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).