3-[[2-(phenylsulfanylmethyl)-1H-indol-4-yl]oxy]-N-(pyridin-3-ylmethyl)propan-1-amine

C24H25N3OS — CID 46934615

IUPAC3-[[2-(phenylsulfanylmethyl)-1H-indol-4-yl]oxy]-N-(pyridin-3-ylmethyl)propan-1-amine
SMILESc1ccc(SCc2cc3c(OCCCNCc4cccnc4)cccc3[nH]2)cc1
InChIInChI=1S/C24H25N3OS/c1-2-8-21(9-3-1)29-18-20-15-22-23(27-20)10-4-11-24(22)28-14-6-13-26-17-19-7-5-12-25-16-19/h1-5,7-12,15-16,26-27H,6,13-14,17-18H2
InChIKeyMEGAVPQLQSGYPK-UHFFFAOYSA-N
MW403.55 g/mol
LogP5.41
Rot. Bonds10

About 3-[[2-(phenylsulfanylmethyl)-1H-indol-4-yl]oxy]-N-(pyridin-3-ylmethyl)propan-1-amine

3-[[2-(phenylsulfanylmethyl)-1H-indol-4-yl]oxy]-N-(pyridin-3-ylmethyl)propan-1-amine (PubChem CID 46934615) has the molecular formula C24H25N3OS and a molecular weight of 403.55 g/mol. Its IUPAC name is 3-[[2-(phenylsulfanylmethyl)-1H-indol-4-yl]oxy]-N-(pyridin-3-ylmethyl)propan-1-amine.

Molecular Properties

Compound Name3-[[2-(phenylsulfanylmethyl)-1H-indol-4-yl]oxy]-N-(pyridin-3-ylmethyl)propan-1-amine
PubChem CID46934615
Molecular FormulaC24H25N3OS
Molecular Weight403.55 g/mol
Exact Mass403.17
IUPAC Name3-[[2-(phenylsulfanylmethyl)-1H-indol-4-yl]oxy]-N-(pyridin-3-ylmethyl)propan-1-amine
SMILESc1ccc(SCc2cc3c(OCCCNCc4cccnc4)cccc3[nH]2)cc1
InChIInChI=1S/C24H25N3OS/c1-2-8-21(9-3-1)29-18-20-15-22-23(27-20)10-4-11-24(22)28-14-6-13-26-17-19-7-5-12-25-16-19/h1-5,7-12,15-16,26-27H,6,13-14,17-18H2
InChIKeyMEGAVPQLQSGYPK-UHFFFAOYSA-N
XLogP5.41
TPSA49.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.55
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(phenylsulfanylmethyl)-1H-indol-4-yl]oxy]-N-(pyridin-3-ylmethyl)propan-1-amine?
The IUPAC name of 3-[[2-(phenylsulfanylmethyl)-1H-indol-4-yl]oxy]-N-(pyridin-3-ylmethyl)propan-1-amine (CID 46934615) is 3-[[2-(phenylsulfanylmethyl)-1H-indol-4-yl]oxy]-N-(pyridin-3-ylmethyl)propan-1-amine.
What is the SMILES notation for 3-[[2-(phenylsulfanylmethyl)-1H-indol-4-yl]oxy]-N-(pyridin-3-ylmethyl)propan-1-amine?
The canonical SMILES for 3-[[2-(phenylsulfanylmethyl)-1H-indol-4-yl]oxy]-N-(pyridin-3-ylmethyl)propan-1-amine is c1ccc(SCc2cc3c(OCCCNCc4cccnc4)cccc3[nH]2)cc1.
What is the InChIKey of 3-[[2-(phenylsulfanylmethyl)-1H-indol-4-yl]oxy]-N-(pyridin-3-ylmethyl)propan-1-amine?
The InChIKey is MEGAVPQLQSGYPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3OS/c1-2-8-21(9-3-1)29-18-20-15-22-23(27-20)10-4-11-24(22)28-14-6-13-26-17-19-7-5-12-25-16-19/h1-5,7-12,15-16,26-27H,6,13-14,17-18H2.
What are the key properties of 3-[[2-(phenylsulfanylmethyl)-1H-indol-4-yl]oxy]-N-(pyridin-3-ylmethyl)propan-1-amine?
3-[[2-(phenylsulfanylmethyl)-1H-indol-4-yl]oxy]-N-(pyridin-3-ylmethyl)propan-1-amine has a molecular weight of 403.55 g/mol, XLogP of 5.41, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(phenylsulfanylmethyl)-1H-indol-4-yl]oxy]-N-(pyridin-3-ylmethyl)propan-1-amine is sourced from PubChem (CID 46934615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).