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

C20H22N2O3S — CID 164621197

IUPAC2-[1-(benzenesulfonyl)indol-4-yl]oxy-N-(cyclopropylmethyl)ethanamine
SMILESO=S(=O)(c1ccccc1)n1ccc2c(OCCNCC3CC3)cccc21
InChIInChI=1S/C20H22N2O3S/c23-26(24,17-5-2-1-3-6-17)22-13-11-18-19(22)7-4-8-20(18)25-14-12-21-15-16-9-10-16/h1-8,11,13,16,21H,9-10,12,14-15H2
InChIKeyXVBRENVJHDFZHI-UHFFFAOYSA-N
MW370.47 g/mol
LogP3.26
Rot. Bonds8

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

2-[1-(benzenesulfonyl)indol-4-yl]oxy-N-(cyclopropylmethyl)ethanamine (PubChem CID 164621197) has the molecular formula C20H22N2O3S and a molecular weight of 370.47 g/mol. Its IUPAC name is 2-[1-(benzenesulfonyl)indol-4-yl]oxy-N-(cyclopropylmethyl)ethanamine.

Molecular Properties

Compound Name2-[1-(benzenesulfonyl)indol-4-yl]oxy-N-(cyclopropylmethyl)ethanamine
PubChem CID164621197
Molecular FormulaC20H22N2O3S
Molecular Weight370.47 g/mol
Exact Mass370.14
IUPAC Name2-[1-(benzenesulfonyl)indol-4-yl]oxy-N-(cyclopropylmethyl)ethanamine
SMILESO=S(=O)(c1ccccc1)n1ccc2c(OCCNCC3CC3)cccc21
InChIInChI=1S/C20H22N2O3S/c23-26(24,17-5-2-1-3-6-17)22-13-11-18-19(22)7-4-8-20(18)25-14-12-21-15-16-9-10-16/h1-8,11,13,16,21H,9-10,12,14-15H2
InChIKeyXVBRENVJHDFZHI-UHFFFAOYSA-N
XLogP3.26
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.47
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(cyclopropylmethyl)ethanamine?
The IUPAC name of 2-[1-(benzenesulfonyl)indol-4-yl]oxy-N-(cyclopropylmethyl)ethanamine (CID 164621197) is 2-[1-(benzenesulfonyl)indol-4-yl]oxy-N-(cyclopropylmethyl)ethanamine.
What is the SMILES notation for 2-[1-(benzenesulfonyl)indol-4-yl]oxy-N-(cyclopropylmethyl)ethanamine?
The canonical SMILES for 2-[1-(benzenesulfonyl)indol-4-yl]oxy-N-(cyclopropylmethyl)ethanamine is O=S(=O)(c1ccccc1)n1ccc2c(OCCNCC3CC3)cccc21.
What is the InChIKey of 2-[1-(benzenesulfonyl)indol-4-yl]oxy-N-(cyclopropylmethyl)ethanamine?
The InChIKey is XVBRENVJHDFZHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O3S/c23-26(24,17-5-2-1-3-6-17)22-13-11-18-19(22)7-4-8-20(18)25-14-12-21-15-16-9-10-16/h1-8,11,13,16,21H,9-10,12,14-15H2.
What are the key properties of 2-[1-(benzenesulfonyl)indol-4-yl]oxy-N-(cyclopropylmethyl)ethanamine?
2-[1-(benzenesulfonyl)indol-4-yl]oxy-N-(cyclopropylmethyl)ethanamine has a molecular weight of 370.47 g/mol, XLogP of 3.26, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(benzenesulfonyl)indol-4-yl]oxy-N-(cyclopropylmethyl)ethanamine is sourced from PubChem (CID 164621197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).