[2-[1-[4-(piperazin-1-ylmethyl)indol-1-yl]sulfonylprop-2-enyl]phenyl]methanamine

C23H28N4O2S — CID 174587734

IUPAC[2-[1-[4-(piperazin-1-ylmethyl)indol-1-yl]sulfonylprop-2-enyl]phenyl]methanamine
SMILESC=CC(c1ccccc1CN)S(=O)(=O)n1ccc2c(CN3CCNCC3)cccc21
InChIInChI=1S/C23H28N4O2S/c1-2-23(21-8-4-3-6-18(21)16-24)30(28,29)27-13-10-20-19(7-5-9-22(20)27)17-26-14-11-25-12-15-26/h2-10,13,23,25H,1,11-12,14-17,24H2
InChIKeyQANKCZUMQZTFIP-UHFFFAOYSA-N
MW424.57 g/mol
LogP2.61
Rot. Bonds7

About [2-[1-[4-(piperazin-1-ylmethyl)indol-1-yl]sulfonylprop-2-enyl]phenyl]methanamine

[2-[1-[4-(piperazin-1-ylmethyl)indol-1-yl]sulfonylprop-2-enyl]phenyl]methanamine (PubChem CID 174587734) has the molecular formula C23H28N4O2S and a molecular weight of 424.57 g/mol. Its IUPAC name is [2-[1-[4-(piperazin-1-ylmethyl)indol-1-yl]sulfonylprop-2-enyl]phenyl]methanamine.

Molecular Properties

Compound Name[2-[1-[4-(piperazin-1-ylmethyl)indol-1-yl]sulfonylprop-2-enyl]phenyl]methanamine
PubChem CID174587734
Molecular FormulaC23H28N4O2S
Molecular Weight424.57 g/mol
Exact Mass424.19
IUPAC Name[2-[1-[4-(piperazin-1-ylmethyl)indol-1-yl]sulfonylprop-2-enyl]phenyl]methanamine
SMILESC=CC(c1ccccc1CN)S(=O)(=O)n1ccc2c(CN3CCNCC3)cccc21
InChIInChI=1S/C23H28N4O2S/c1-2-23(21-8-4-3-6-18(21)16-24)30(28,29)27-13-10-20-19(7-5-9-22(20)27)17-26-14-11-25-12-15-26/h2-10,13,23,25H,1,11-12,14-17,24H2
InChIKeyQANKCZUMQZTFIP-UHFFFAOYSA-N
XLogP2.61
TPSA80.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.57
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[1-[4-(piperazin-1-ylmethyl)indol-1-yl]sulfonylprop-2-enyl]phenyl]methanamine?
The IUPAC name of [2-[1-[4-(piperazin-1-ylmethyl)indol-1-yl]sulfonylprop-2-enyl]phenyl]methanamine (CID 174587734) is [2-[1-[4-(piperazin-1-ylmethyl)indol-1-yl]sulfonylprop-2-enyl]phenyl]methanamine.
What is the SMILES notation for [2-[1-[4-(piperazin-1-ylmethyl)indol-1-yl]sulfonylprop-2-enyl]phenyl]methanamine?
The canonical SMILES for [2-[1-[4-(piperazin-1-ylmethyl)indol-1-yl]sulfonylprop-2-enyl]phenyl]methanamine is C=CC(c1ccccc1CN)S(=O)(=O)n1ccc2c(CN3CCNCC3)cccc21.
What is the InChIKey of [2-[1-[4-(piperazin-1-ylmethyl)indol-1-yl]sulfonylprop-2-enyl]phenyl]methanamine?
The InChIKey is QANKCZUMQZTFIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O2S/c1-2-23(21-8-4-3-6-18(21)16-24)30(28,29)27-13-10-20-19(7-5-9-22(20)27)17-26-14-11-25-12-15-26/h2-10,13,23,25H,1,11-12,14-17,24H2.
What are the key properties of [2-[1-[4-(piperazin-1-ylmethyl)indol-1-yl]sulfonylprop-2-enyl]phenyl]methanamine?
[2-[1-[4-(piperazin-1-ylmethyl)indol-1-yl]sulfonylprop-2-enyl]phenyl]methanamine has a molecular weight of 424.57 g/mol, XLogP of 2.61, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-[4-(piperazin-1-ylmethyl)indol-1-yl]sulfonylprop-2-enyl]phenyl]methanamine is sourced from PubChem (CID 174587734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).