2-[2-[4-[3-(2-aminoethyl)-1H-indol-5-yl]butoxy]ethoxy]ethanethiol

C18H28N2O2S — CID 142098472

IUPAC2-[2-[4-[3-(2-aminoethyl)-1H-indol-5-yl]butoxy]ethoxy]ethanethiol
SMILESNCCc1c[nH]c2ccc(CCCCOCCOCCS)cc12
InChIInChI=1S/C18H28N2O2S/c19-7-6-16-14-20-18-5-4-15(13-17(16)18)3-1-2-8-21-9-10-22-11-12-23/h4-5,13-14,20,23H,1-3,6-12,19H2
InChIKeyRGTBVPHSVMUZKJ-UHFFFAOYSA-N
MW336.50 g/mol
LogP2.95
Rot. Bonds12

About 2-[2-[4-[3-(2-aminoethyl)-1H-indol-5-yl]butoxy]ethoxy]ethanethiol

2-[2-[4-[3-(2-aminoethyl)-1H-indol-5-yl]butoxy]ethoxy]ethanethiol (PubChem CID 142098472) has the molecular formula C18H28N2O2S and a molecular weight of 336.50 g/mol. Its IUPAC name is 2-[2-[4-[3-(2-aminoethyl)-1H-indol-5-yl]butoxy]ethoxy]ethanethiol.

Molecular Properties

Compound Name2-[2-[4-[3-(2-aminoethyl)-1H-indol-5-yl]butoxy]ethoxy]ethanethiol
PubChem CID142098472
Molecular FormulaC18H28N2O2S
Molecular Weight336.50 g/mol
Exact Mass336.19
IUPAC Name2-[2-[4-[3-(2-aminoethyl)-1H-indol-5-yl]butoxy]ethoxy]ethanethiol
SMILESNCCc1c[nH]c2ccc(CCCCOCCOCCS)cc12
InChIInChI=1S/C18H28N2O2S/c19-7-6-16-14-20-18-5-4-15(13-17(16)18)3-1-2-8-21-9-10-22-11-12-23/h4-5,13-14,20,23H,1-3,6-12,19H2
InChIKeyRGTBVPHSVMUZKJ-UHFFFAOYSA-N
XLogP2.95
TPSA60.27 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.50
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[3-(2-aminoethyl)-1H-indol-5-yl]butoxy]ethoxy]ethanethiol?
The IUPAC name of 2-[2-[4-[3-(2-aminoethyl)-1H-indol-5-yl]butoxy]ethoxy]ethanethiol (CID 142098472) is 2-[2-[4-[3-(2-aminoethyl)-1H-indol-5-yl]butoxy]ethoxy]ethanethiol.
What is the SMILES notation for 2-[2-[4-[3-(2-aminoethyl)-1H-indol-5-yl]butoxy]ethoxy]ethanethiol?
The canonical SMILES for 2-[2-[4-[3-(2-aminoethyl)-1H-indol-5-yl]butoxy]ethoxy]ethanethiol is NCCc1c[nH]c2ccc(CCCCOCCOCCS)cc12.
What is the InChIKey of 2-[2-[4-[3-(2-aminoethyl)-1H-indol-5-yl]butoxy]ethoxy]ethanethiol?
The InChIKey is RGTBVPHSVMUZKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O2S/c19-7-6-16-14-20-18-5-4-15(13-17(16)18)3-1-2-8-21-9-10-22-11-12-23/h4-5,13-14,20,23H,1-3,6-12,19H2.
What are the key properties of 2-[2-[4-[3-(2-aminoethyl)-1H-indol-5-yl]butoxy]ethoxy]ethanethiol?
2-[2-[4-[3-(2-aminoethyl)-1H-indol-5-yl]butoxy]ethoxy]ethanethiol has a molecular weight of 336.50 g/mol, XLogP of 2.95, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[3-(2-aminoethyl)-1H-indol-5-yl]butoxy]ethoxy]ethanethiol is sourced from PubChem (CID 142098472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).