[1-(2-naphthalen-1-yloxyethyl)indol-3-yl]-pyrrolidin-1-ylmethanethione

C25H24N2OS — CID 1284790

IUPAC[1-(2-naphthalen-1-yloxyethyl)indol-3-yl]-pyrrolidin-1-ylmethanethione
SMILESS=C(c1cn(CCOc2cccc3ccccc23)c2ccccc12)N1CCCC1
InChIInChI=1S/C25H24N2OS/c29-25(26-14-5-6-15-26)22-18-27(23-12-4-3-11-21(22)23)16-17-28-24-13-7-9-19-8-1-2-10-20(19)24/h1-4,7-13,18H,5-6,14-17H2
InChIKeyDQVJIYPIVMRRFP-UHFFFAOYSA-N
MW400.55 g/mol
LogP5.64
Rot. Bonds5

About [1-(2-naphthalen-1-yloxyethyl)indol-3-yl]-pyrrolidin-1-ylmethanethione

[1-(2-naphthalen-1-yloxyethyl)indol-3-yl]-pyrrolidin-1-ylmethanethione (PubChem CID 1284790) has the molecular formula C25H24N2OS and a molecular weight of 400.55 g/mol. Its IUPAC name is [1-(2-naphthalen-1-yloxyethyl)indol-3-yl]-pyrrolidin-1-ylmethanethione.

Molecular Properties

Compound Name[1-(2-naphthalen-1-yloxyethyl)indol-3-yl]-pyrrolidin-1-ylmethanethione
PubChem CID1284790
Molecular FormulaC25H24N2OS
Molecular Weight400.55 g/mol
Exact Mass400.16
IUPAC Name[1-(2-naphthalen-1-yloxyethyl)indol-3-yl]-pyrrolidin-1-ylmethanethione
SMILESS=C(c1cn(CCOc2cccc3ccccc23)c2ccccc12)N1CCCC1
InChIInChI=1S/C25H24N2OS/c29-25(26-14-5-6-15-26)22-18-27(23-12-4-3-11-21(22)23)16-17-28-24-13-7-9-19-8-1-2-10-20(19)24/h1-4,7-13,18H,5-6,14-17H2
InChIKeyDQVJIYPIVMRRFP-UHFFFAOYSA-N
XLogP5.64
TPSA17.40 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.55
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-(2-naphthalen-1-yloxyethyl)indol-3-yl]-pyrrolidin-1-ylmethanethione?
The IUPAC name of [1-(2-naphthalen-1-yloxyethyl)indol-3-yl]-pyrrolidin-1-ylmethanethione (CID 1284790) is [1-(2-naphthalen-1-yloxyethyl)indol-3-yl]-pyrrolidin-1-ylmethanethione.
What is the SMILES notation for [1-(2-naphthalen-1-yloxyethyl)indol-3-yl]-pyrrolidin-1-ylmethanethione?
The canonical SMILES for [1-(2-naphthalen-1-yloxyethyl)indol-3-yl]-pyrrolidin-1-ylmethanethione is S=C(c1cn(CCOc2cccc3ccccc23)c2ccccc12)N1CCCC1.
What is the InChIKey of [1-(2-naphthalen-1-yloxyethyl)indol-3-yl]-pyrrolidin-1-ylmethanethione?
The InChIKey is DQVJIYPIVMRRFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2OS/c29-25(26-14-5-6-15-26)22-18-27(23-12-4-3-11-21(22)23)16-17-28-24-13-7-9-19-8-1-2-10-20(19)24/h1-4,7-13,18H,5-6,14-17H2.
What are the key properties of [1-(2-naphthalen-1-yloxyethyl)indol-3-yl]-pyrrolidin-1-ylmethanethione?
[1-(2-naphthalen-1-yloxyethyl)indol-3-yl]-pyrrolidin-1-ylmethanethione has a molecular weight of 400.55 g/mol, XLogP of 5.64, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-naphthalen-1-yloxyethyl)indol-3-yl]-pyrrolidin-1-ylmethanethione is sourced from PubChem (CID 1284790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).