N-(1H-indol-6-ylsulfanyl)-2-(3-methylazetidin-1-yl)-2-(1-methylindol-3-yl)ethanamine

C23H26N4S — CID 162743476

IUPACN-(1H-indol-6-ylsulfanyl)-2-(3-methylazetidin-1-yl)-2-(1-methylindol-3-yl)ethanamine
SMILESCC1CN(C(CNSc2ccc3cc[nH]c3c2)c2cn(C)c3ccccc23)C1
InChIInChI=1S/C23H26N4S/c1-16-13-27(14-16)23(20-15-26(2)22-6-4-3-5-19(20)22)12-25-28-18-8-7-17-9-10-24-21(17)11-18/h3-11,15-16,23-25H,12-14H2,1-2H3
InChIKeyHEQMXIKGKLITRK-UHFFFAOYSA-N
MW390.56 g/mol
LogP4.95
Rot. Bonds6

About N-(1H-indol-6-ylsulfanyl)-2-(3-methylazetidin-1-yl)-2-(1-methylindol-3-yl)ethanamine

N-(1H-indol-6-ylsulfanyl)-2-(3-methylazetidin-1-yl)-2-(1-methylindol-3-yl)ethanamine (PubChem CID 162743476) has the molecular formula C23H26N4S and a molecular weight of 390.56 g/mol. Its IUPAC name is N-(1H-indol-6-ylsulfanyl)-2-(3-methylazetidin-1-yl)-2-(1-methylindol-3-yl)ethanamine.

Molecular Properties

Compound NameN-(1H-indol-6-ylsulfanyl)-2-(3-methylazetidin-1-yl)-2-(1-methylindol-3-yl)ethanamine
PubChem CID162743476
Molecular FormulaC23H26N4S
Molecular Weight390.56 g/mol
Exact Mass390.19
IUPAC NameN-(1H-indol-6-ylsulfanyl)-2-(3-methylazetidin-1-yl)-2-(1-methylindol-3-yl)ethanamine
SMILESCC1CN(C(CNSc2ccc3cc[nH]c3c2)c2cn(C)c3ccccc23)C1
InChIInChI=1S/C23H26N4S/c1-16-13-27(14-16)23(20-15-26(2)22-6-4-3-5-19(20)22)12-25-28-18-8-7-17-9-10-24-21(17)11-18/h3-11,15-16,23-25H,12-14H2,1-2H3
InChIKeyHEQMXIKGKLITRK-UHFFFAOYSA-N
XLogP4.95
TPSA35.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.56
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(1H-indol-6-ylsulfanyl)-2-(3-methylazetidin-1-yl)-2-(1-methylindol-3-yl)ethanamine?
The IUPAC name of N-(1H-indol-6-ylsulfanyl)-2-(3-methylazetidin-1-yl)-2-(1-methylindol-3-yl)ethanamine (CID 162743476) is N-(1H-indol-6-ylsulfanyl)-2-(3-methylazetidin-1-yl)-2-(1-methylindol-3-yl)ethanamine.
What is the SMILES notation for N-(1H-indol-6-ylsulfanyl)-2-(3-methylazetidin-1-yl)-2-(1-methylindol-3-yl)ethanamine?
The canonical SMILES for N-(1H-indol-6-ylsulfanyl)-2-(3-methylazetidin-1-yl)-2-(1-methylindol-3-yl)ethanamine is CC1CN(C(CNSc2ccc3cc[nH]c3c2)c2cn(C)c3ccccc23)C1.
What is the InChIKey of N-(1H-indol-6-ylsulfanyl)-2-(3-methylazetidin-1-yl)-2-(1-methylindol-3-yl)ethanamine?
The InChIKey is HEQMXIKGKLITRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4S/c1-16-13-27(14-16)23(20-15-26(2)22-6-4-3-5-19(20)22)12-25-28-18-8-7-17-9-10-24-21(17)11-18/h3-11,15-16,23-25H,12-14H2,1-2H3.
What are the key properties of N-(1H-indol-6-ylsulfanyl)-2-(3-methylazetidin-1-yl)-2-(1-methylindol-3-yl)ethanamine?
N-(1H-indol-6-ylsulfanyl)-2-(3-methylazetidin-1-yl)-2-(1-methylindol-3-yl)ethanamine has a molecular weight of 390.56 g/mol, XLogP of 4.95, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-indol-6-ylsulfanyl)-2-(3-methylazetidin-1-yl)-2-(1-methylindol-3-yl)ethanamine is sourced from PubChem (CID 162743476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).