3-[(4-but-1-en-2-ylphenyl)methyl]-1-(piperidin-4-ylmethyl)indole

C25H30N2 — CID 144879890

IUPAC3-[(4-but-1-en-2-ylphenyl)methyl]-1-(piperidin-4-ylmethyl)indole
SMILESC=C(CC)c1ccc(Cc2cn(CC3CCNCC3)c3ccccc23)cc1
InChIInChI=1S/C25H30N2/c1-3-19(2)22-10-8-20(9-11-22)16-23-18-27(17-21-12-14-26-15-13-21)25-7-5-4-6-24(23)25/h4-11,18,21,26H,2-3,12-17H2,1H3
InChIKeyTXFHWFXCDIXXNY-UHFFFAOYSA-N
MW358.53 g/mol
LogP5.65
Rot. Bonds6

About 3-[(4-but-1-en-2-ylphenyl)methyl]-1-(piperidin-4-ylmethyl)indole

3-[(4-but-1-en-2-ylphenyl)methyl]-1-(piperidin-4-ylmethyl)indole (PubChem CID 144879890) has the molecular formula C25H30N2 and a molecular weight of 358.53 g/mol. Its IUPAC name is 3-[(4-but-1-en-2-ylphenyl)methyl]-1-(piperidin-4-ylmethyl)indole.

Molecular Properties

Compound Name3-[(4-but-1-en-2-ylphenyl)methyl]-1-(piperidin-4-ylmethyl)indole
PubChem CID144879890
Molecular FormulaC25H30N2
Molecular Weight358.53 g/mol
Exact Mass358.24
IUPAC Name3-[(4-but-1-en-2-ylphenyl)methyl]-1-(piperidin-4-ylmethyl)indole
SMILESC=C(CC)c1ccc(Cc2cn(CC3CCNCC3)c3ccccc23)cc1
InChIInChI=1S/C25H30N2/c1-3-19(2)22-10-8-20(9-11-22)16-23-18-27(17-21-12-14-26-15-13-21)25-7-5-4-6-24(23)25/h4-11,18,21,26H,2-3,12-17H2,1H3
InChIKeyTXFHWFXCDIXXNY-UHFFFAOYSA-N
XLogP5.65
TPSA16.96 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.53
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-but-1-en-2-ylphenyl)methyl]-1-(piperidin-4-ylmethyl)indole?
The IUPAC name of 3-[(4-but-1-en-2-ylphenyl)methyl]-1-(piperidin-4-ylmethyl)indole (CID 144879890) is 3-[(4-but-1-en-2-ylphenyl)methyl]-1-(piperidin-4-ylmethyl)indole.
What is the SMILES notation for 3-[(4-but-1-en-2-ylphenyl)methyl]-1-(piperidin-4-ylmethyl)indole?
The canonical SMILES for 3-[(4-but-1-en-2-ylphenyl)methyl]-1-(piperidin-4-ylmethyl)indole is C=C(CC)c1ccc(Cc2cn(CC3CCNCC3)c3ccccc23)cc1.
What is the InChIKey of 3-[(4-but-1-en-2-ylphenyl)methyl]-1-(piperidin-4-ylmethyl)indole?
The InChIKey is TXFHWFXCDIXXNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2/c1-3-19(2)22-10-8-20(9-11-22)16-23-18-27(17-21-12-14-26-15-13-21)25-7-5-4-6-24(23)25/h4-11,18,21,26H,2-3,12-17H2,1H3.
What are the key properties of 3-[(4-but-1-en-2-ylphenyl)methyl]-1-(piperidin-4-ylmethyl)indole?
3-[(4-but-1-en-2-ylphenyl)methyl]-1-(piperidin-4-ylmethyl)indole has a molecular weight of 358.53 g/mol, XLogP of 5.65, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-but-1-en-2-ylphenyl)methyl]-1-(piperidin-4-ylmethyl)indole is sourced from PubChem (CID 144879890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).