2-[1-(benzenesulfonyl)indol-4-yl]oxy-N-(pyridin-2-ylmethyl)ethanamine

C22H21N3O3S — CID 164611660

IUPAC2-[1-(benzenesulfonyl)indol-4-yl]oxy-N-(pyridin-2-ylmethyl)ethanamine
SMILESO=S(=O)(c1ccccc1)n1ccc2c(OCCNCc3ccccn3)cccc21
InChIInChI=1S/C22H21N3O3S/c26-29(27,19-8-2-1-3-9-19)25-15-12-20-21(25)10-6-11-22(20)28-16-14-23-17-18-7-4-5-13-24-18/h1-13,15,23H,14,16-17H2
InChIKeyMGKCOHPNSFRCAW-UHFFFAOYSA-N
MW407.50 g/mol
LogP3.44
Rot. Bonds8

About 2-[1-(benzenesulfonyl)indol-4-yl]oxy-N-(pyridin-2-ylmethyl)ethanamine

2-[1-(benzenesulfonyl)indol-4-yl]oxy-N-(pyridin-2-ylmethyl)ethanamine (PubChem CID 164611660) has the molecular formula C22H21N3O3S and a molecular weight of 407.50 g/mol. Its IUPAC name is 2-[1-(benzenesulfonyl)indol-4-yl]oxy-N-(pyridin-2-ylmethyl)ethanamine.

Molecular Properties

Compound Name2-[1-(benzenesulfonyl)indol-4-yl]oxy-N-(pyridin-2-ylmethyl)ethanamine
PubChem CID164611660
Molecular FormulaC22H21N3O3S
Molecular Weight407.50 g/mol
Exact Mass407.13
IUPAC Name2-[1-(benzenesulfonyl)indol-4-yl]oxy-N-(pyridin-2-ylmethyl)ethanamine
SMILESO=S(=O)(c1ccccc1)n1ccc2c(OCCNCc3ccccn3)cccc21
InChIInChI=1S/C22H21N3O3S/c26-29(27,19-8-2-1-3-9-19)25-15-12-20-21(25)10-6-11-22(20)28-16-14-23-17-18-7-4-5-13-24-18/h1-13,15,23H,14,16-17H2
InChIKeyMGKCOHPNSFRCAW-UHFFFAOYSA-N
XLogP3.44
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.50
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 2-[1-(benzenesulfonyl)indol-4-yl]oxy-N-(pyridin-2-ylmethyl)ethanamine?
The IUPAC name of 2-[1-(benzenesulfonyl)indol-4-yl]oxy-N-(pyridin-2-ylmethyl)ethanamine (CID 164611660) is 2-[1-(benzenesulfonyl)indol-4-yl]oxy-N-(pyridin-2-ylmethyl)ethanamine.
What is the SMILES notation for 2-[1-(benzenesulfonyl)indol-4-yl]oxy-N-(pyridin-2-ylmethyl)ethanamine?
The canonical SMILES for 2-[1-(benzenesulfonyl)indol-4-yl]oxy-N-(pyridin-2-ylmethyl)ethanamine is O=S(=O)(c1ccccc1)n1ccc2c(OCCNCc3ccccn3)cccc21.
What is the InChIKey of 2-[1-(benzenesulfonyl)indol-4-yl]oxy-N-(pyridin-2-ylmethyl)ethanamine?
The InChIKey is MGKCOHPNSFRCAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O3S/c26-29(27,19-8-2-1-3-9-19)25-15-12-20-21(25)10-6-11-22(20)28-16-14-23-17-18-7-4-5-13-24-18/h1-13,15,23H,14,16-17H2.
What are the key properties of 2-[1-(benzenesulfonyl)indol-4-yl]oxy-N-(pyridin-2-ylmethyl)ethanamine?
2-[1-(benzenesulfonyl)indol-4-yl]oxy-N-(pyridin-2-ylmethyl)ethanamine has a molecular weight of 407.50 g/mol, XLogP of 3.44, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(benzenesulfonyl)indol-4-yl]oxy-N-(pyridin-2-ylmethyl)ethanamine is sourced from PubChem (CID 164611660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).