3-[(4-methylpiperazin-1-yl)methyl]-2-(phenylsulfanylmethyl)-1H-indole

C21H25N3S — CID 16661463

IUPAC3-[(4-methylpiperazin-1-yl)methyl]-2-(phenylsulfanylmethyl)-1H-indole
SMILESCN1CCN(Cc2c(CSc3ccccc3)[nH]c3ccccc23)CC1
InChIInChI=1S/C21H25N3S/c1-23-11-13-24(14-12-23)15-19-18-9-5-6-10-20(18)22-21(19)16-25-17-7-3-2-4-8-17/h2-10,22H,11-16H2,1H3
InChIKeyMAZOWUWSXFXDNM-UHFFFAOYSA-N
MW351.52 g/mol
LogP4.21
Rot. Bonds5

About 3-[(4-methylpiperazin-1-yl)methyl]-2-(phenylsulfanylmethyl)-1H-indole

3-[(4-methylpiperazin-1-yl)methyl]-2-(phenylsulfanylmethyl)-1H-indole (PubChem CID 16661463) has the molecular formula C21H25N3S and a molecular weight of 351.52 g/mol. Its IUPAC name is 3-[(4-methylpiperazin-1-yl)methyl]-2-(phenylsulfanylmethyl)-1H-indole.

Molecular Properties

Compound Name3-[(4-methylpiperazin-1-yl)methyl]-2-(phenylsulfanylmethyl)-1H-indole
PubChem CID16661463
Molecular FormulaC21H25N3S
Molecular Weight351.52 g/mol
Exact Mass351.18
IUPAC Name3-[(4-methylpiperazin-1-yl)methyl]-2-(phenylsulfanylmethyl)-1H-indole
SMILESCN1CCN(Cc2c(CSc3ccccc3)[nH]c3ccccc23)CC1
InChIInChI=1S/C21H25N3S/c1-23-11-13-24(14-12-23)15-19-18-9-5-6-10-20(18)22-21(19)16-25-17-7-3-2-4-8-17/h2-10,22H,11-16H2,1H3
InChIKeyMAZOWUWSXFXDNM-UHFFFAOYSA-N
XLogP4.21
TPSA22.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.52
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-methylpiperazin-1-yl)methyl]-2-(phenylsulfanylmethyl)-1H-indole?
The IUPAC name of 3-[(4-methylpiperazin-1-yl)methyl]-2-(phenylsulfanylmethyl)-1H-indole (CID 16661463) is 3-[(4-methylpiperazin-1-yl)methyl]-2-(phenylsulfanylmethyl)-1H-indole.
What is the SMILES notation for 3-[(4-methylpiperazin-1-yl)methyl]-2-(phenylsulfanylmethyl)-1H-indole?
The canonical SMILES for 3-[(4-methylpiperazin-1-yl)methyl]-2-(phenylsulfanylmethyl)-1H-indole is CN1CCN(Cc2c(CSc3ccccc3)[nH]c3ccccc23)CC1.
What is the InChIKey of 3-[(4-methylpiperazin-1-yl)methyl]-2-(phenylsulfanylmethyl)-1H-indole?
The InChIKey is MAZOWUWSXFXDNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3S/c1-23-11-13-24(14-12-23)15-19-18-9-5-6-10-20(18)22-21(19)16-25-17-7-3-2-4-8-17/h2-10,22H,11-16H2,1H3.
What are the key properties of 3-[(4-methylpiperazin-1-yl)methyl]-2-(phenylsulfanylmethyl)-1H-indole?
3-[(4-methylpiperazin-1-yl)methyl]-2-(phenylsulfanylmethyl)-1H-indole has a molecular weight of 351.52 g/mol, XLogP of 4.21, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methylpiperazin-1-yl)methyl]-2-(phenylsulfanylmethyl)-1H-indole is sourced from PubChem (CID 16661463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).