3-[(4-ethenylphenyl)methyl]-1-(piperidin-4-ylmethyl)-2-propylindole;methylphosphane

C27H37N2P — CID 144880044

IUPAC3-[(4-ethenylphenyl)methyl]-1-(piperidin-4-ylmethyl)-2-propylindole;methylphosphane
SMILESC=Cc1ccc(Cc2c(CCC)n(CC3CCNCC3)c3ccccc23)cc1.CP
InChIInChI=1S/C26H32N2.CH5P/c1-3-7-25-24(18-21-12-10-20(4-2)11-13-21)23-8-5-6-9-26(23)28(25)19-22-14-16-27-17-15-22;1-2/h4-6,8-13,22,27H,2-3,7,14-19H2,1H3;2H2,1H3
InChIKeyNVTGQUCCHHIIII-UHFFFAOYSA-N
MW420.58 g/mol
LogP6.32
Rot. Bonds7

About 3-[(4-ethenylphenyl)methyl]-1-(piperidin-4-ylmethyl)-2-propylindole;methylphosphane

3-[(4-ethenylphenyl)methyl]-1-(piperidin-4-ylmethyl)-2-propylindole;methylphosphane (PubChem CID 144880044) has the molecular formula C27H37N2P and a molecular weight of 420.58 g/mol. Its IUPAC name is 3-[(4-ethenylphenyl)methyl]-1-(piperidin-4-ylmethyl)-2-propylindole;methylphosphane.

Molecular Properties

Compound Name3-[(4-ethenylphenyl)methyl]-1-(piperidin-4-ylmethyl)-2-propylindole;methylphosphane
PubChem CID144880044
Molecular FormulaC27H37N2P
Molecular Weight420.58 g/mol
Exact Mass420.27
IUPAC Name3-[(4-ethenylphenyl)methyl]-1-(piperidin-4-ylmethyl)-2-propylindole;methylphosphane
SMILESC=Cc1ccc(Cc2c(CCC)n(CC3CCNCC3)c3ccccc23)cc1.CP
InChIInChI=1S/C26H32N2.CH5P/c1-3-7-25-24(18-21-12-10-20(4-2)11-13-21)23-8-5-6-9-26(23)28(25)19-22-14-16-27-17-15-22;1-2/h4-6,8-13,22,27H,2-3,7,14-19H2,1H3;2H2,1H3
InChIKeyNVTGQUCCHHIIII-UHFFFAOYSA-N
XLogP6.32
TPSA16.96 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.58
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-ethenylphenyl)methyl]-1-(piperidin-4-ylmethyl)-2-propylindole;methylphosphane?
The IUPAC name of 3-[(4-ethenylphenyl)methyl]-1-(piperidin-4-ylmethyl)-2-propylindole;methylphosphane (CID 144880044) is 3-[(4-ethenylphenyl)methyl]-1-(piperidin-4-ylmethyl)-2-propylindole;methylphosphane.
What is the SMILES notation for 3-[(4-ethenylphenyl)methyl]-1-(piperidin-4-ylmethyl)-2-propylindole;methylphosphane?
The canonical SMILES for 3-[(4-ethenylphenyl)methyl]-1-(piperidin-4-ylmethyl)-2-propylindole;methylphosphane is C=Cc1ccc(Cc2c(CCC)n(CC3CCNCC3)c3ccccc23)cc1.CP.
What is the InChIKey of 3-[(4-ethenylphenyl)methyl]-1-(piperidin-4-ylmethyl)-2-propylindole;methylphosphane?
The InChIKey is NVTGQUCCHHIIII-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2.CH5P/c1-3-7-25-24(18-21-12-10-20(4-2)11-13-21)23-8-5-6-9-26(23)28(25)19-22-14-16-27-17-15-22;1-2/h4-6,8-13,22,27H,2-3,7,14-19H2,1H3;2H2,1H3.
What are the key properties of 3-[(4-ethenylphenyl)methyl]-1-(piperidin-4-ylmethyl)-2-propylindole;methylphosphane?
3-[(4-ethenylphenyl)methyl]-1-(piperidin-4-ylmethyl)-2-propylindole;methylphosphane has a molecular weight of 420.58 g/mol, XLogP of 6.32, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-ethenylphenyl)methyl]-1-(piperidin-4-ylmethyl)-2-propylindole;methylphosphane is sourced from PubChem (CID 144880044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).