3-(1H-indol-3-yl)-N-[4-[3-(1-methylpiperidin-4-yl)propoxy]phenyl]sulfanylpropan-1-amine

C26H35N3OS — CID 166658603

IUPAC3-(1H-indol-3-yl)-N-[4-[3-(1-methylpiperidin-4-yl)propoxy]phenyl]sulfanylpropan-1-amine
SMILESCN1CCC(CCCOc2ccc(SNCCCc3c[nH]c4ccccc34)cc2)CC1
InChIInChI=1S/C26H35N3OS/c1-29-17-14-21(15-18-29)6-5-19-30-23-10-12-24(13-11-23)31-28-16-4-7-22-20-27-26-9-3-2-8-25(22)26/h2-3,8-13,20-21,27-28H,4-7,14-19H2,1H3
InChIKeyFZHJGOZGNHFBSL-UHFFFAOYSA-N
MW437.65 g/mol
LogP5.90
Rot. Bonds11

About 3-(1H-indol-3-yl)-N-[4-[3-(1-methylpiperidin-4-yl)propoxy]phenyl]sulfanylpropan-1-amine

3-(1H-indol-3-yl)-N-[4-[3-(1-methylpiperidin-4-yl)propoxy]phenyl]sulfanylpropan-1-amine (PubChem CID 166658603) has the molecular formula C26H35N3OS and a molecular weight of 437.65 g/mol. Its IUPAC name is 3-(1H-indol-3-yl)-N-[4-[3-(1-methylpiperidin-4-yl)propoxy]phenyl]sulfanylpropan-1-amine.

Molecular Properties

Compound Name3-(1H-indol-3-yl)-N-[4-[3-(1-methylpiperidin-4-yl)propoxy]phenyl]sulfanylpropan-1-amine
PubChem CID166658603
Molecular FormulaC26H35N3OS
Molecular Weight437.65 g/mol
Exact Mass437.25
IUPAC Name3-(1H-indol-3-yl)-N-[4-[3-(1-methylpiperidin-4-yl)propoxy]phenyl]sulfanylpropan-1-amine
SMILESCN1CCC(CCCOc2ccc(SNCCCc3c[nH]c4ccccc34)cc2)CC1
InChIInChI=1S/C26H35N3OS/c1-29-17-14-21(15-18-29)6-5-19-30-23-10-12-24(13-11-23)31-28-16-4-7-22-20-27-26-9-3-2-8-25(22)26/h2-3,8-13,20-21,27-28H,4-7,14-19H2,1H3
InChIKeyFZHJGOZGNHFBSL-UHFFFAOYSA-N
XLogP5.90
TPSA40.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.65
LogP ≤ 55.90
H-Bond Donors ≤ 52
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

1-[3-[4-[3-(1H-indol-3-yl)propylamino]sulfanylphenoxy]propyl]piperidin-4-ol
CID 166658549
3-(5-fluoro-1H-indol-3-yl)-N-[4-(3-piperidin-4-ylpropoxy)phenyl]sulfanylpropan-1-amine
CID 166658598
3-(5-chloro-1H-indol-3-yl)-N-[4-[3-(4-chloropiperidin-1-yl)propoxy]phenyl]sulfanylpropan-1-amine
CID 166658512
N-[4-[3-(4-ethylpiperazin-1-yl)propoxy]phenyl]sulfanyl-3-(5-fluoro-1H-indol-3-yl)propan-1-amine
CID 166658478
3-(5-chloro-1H-indol-3-yl)-N-[4-[4-(4-methylpiperazin-1-yl)butyl]phenyl]sulfanylpropan-1-amine
CID 166658624
1-[(2S)-2,4-dimethylpiperazin-1-yl]-4-(1H-indol-3-yl)butan-1-one
CID 97093757
3-[4-[4-[4-(2-fluoroethoxy)phenyl]piperazin-1-yl]butyl]-1H-indole
CID 86678034
1-[4-[3-(5-chloro-1H-indol-3-yl)propylamino]sulfanylphenoxy]-3-piperazin-1-ylpropan-2-ol
CID 166658504
N-[3-(1H-indol-3-yl)propyl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide
CID 71925653
3-[4-(1H-indol-3-yl)butyl]-1H-indole
CID 57060044
N-[3-(1H-indol-3-yl)propyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide
CID 109427030
3-fluoro-N-[3-(1H-indol-3-yl)propyl]-4-[3-(4-methylpiperazin-1-yl)propoxy]benzenesulfonamide
CID 156806755

Frequently Asked Questions

What is the IUPAC name of 3-(1H-indol-3-yl)-N-[4-[3-(1-methylpiperidin-4-yl)propoxy]phenyl]sulfanylpropan-1-amine?
The IUPAC name of 3-(1H-indol-3-yl)-N-[4-[3-(1-methylpiperidin-4-yl)propoxy]phenyl]sulfanylpropan-1-amine (CID 166658603) is 3-(1H-indol-3-yl)-N-[4-[3-(1-methylpiperidin-4-yl)propoxy]phenyl]sulfanylpropan-1-amine.
What is the SMILES notation for 3-(1H-indol-3-yl)-N-[4-[3-(1-methylpiperidin-4-yl)propoxy]phenyl]sulfanylpropan-1-amine?
The canonical SMILES for 3-(1H-indol-3-yl)-N-[4-[3-(1-methylpiperidin-4-yl)propoxy]phenyl]sulfanylpropan-1-amine is CN1CCC(CCCOc2ccc(SNCCCc3c[nH]c4ccccc34)cc2)CC1.
What is the InChIKey of 3-(1H-indol-3-yl)-N-[4-[3-(1-methylpiperidin-4-yl)propoxy]phenyl]sulfanylpropan-1-amine?
The InChIKey is FZHJGOZGNHFBSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3OS/c1-29-17-14-21(15-18-29)6-5-19-30-23-10-12-24(13-11-23)31-28-16-4-7-22-20-27-26-9-3-2-8-25(22)26/h2-3,8-13,20-21,27-28H,4-7,14-19H2,1H3.
What are the key properties of 3-(1H-indol-3-yl)-N-[4-[3-(1-methylpiperidin-4-yl)propoxy]phenyl]sulfanylpropan-1-amine?
3-(1H-indol-3-yl)-N-[4-[3-(1-methylpiperidin-4-yl)propoxy]phenyl]sulfanylpropan-1-amine has a molecular weight of 437.65 g/mol, XLogP of 5.90, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-indol-3-yl)-N-[4-[3-(1-methylpiperidin-4-yl)propoxy]phenyl]sulfanylpropan-1-amine is sourced from PubChem (CID 166658603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).