1-[1-(4-tert-butylphenyl)-5-hydroxy-2-methyl-4-(piperidin-1-ylmethyl)indol-3-yl]ethanone

C27H34N2O2 — CID 164520755

IUPAC1-[1-(4-tert-butylphenyl)-5-hydroxy-2-methyl-4-(piperidin-1-ylmethyl)indol-3-yl]ethanone
SMILESCC(=O)c1c(C)n(-c2ccc(C(C)(C)C)cc2)c2ccc(O)c(CN3CCCCC3)c12
InChIInChI=1S/C27H34N2O2/c1-18-25(19(2)30)26-22(17-28-15-7-6-8-16-28)24(31)14-13-23(26)29(18)21-11-9-20(10-12-21)27(3,4)5/h9-14,31H,6-8,15-17H2,1-5H3
InChIKeyURXWOVBDNCIMSH-UHFFFAOYSA-N
MW418.58 g/mol
LogP6.13
Rot. Bonds4

About 1-[1-(4-tert-butylphenyl)-5-hydroxy-2-methyl-4-(piperidin-1-ylmethyl)indol-3-yl]ethanone

1-[1-(4-tert-butylphenyl)-5-hydroxy-2-methyl-4-(piperidin-1-ylmethyl)indol-3-yl]ethanone (PubChem CID 164520755) has the molecular formula C27H34N2O2 and a molecular weight of 418.58 g/mol. Its IUPAC name is 1-[1-(4-tert-butylphenyl)-5-hydroxy-2-methyl-4-(piperidin-1-ylmethyl)indol-3-yl]ethanone.

Molecular Properties

Compound Name1-[1-(4-tert-butylphenyl)-5-hydroxy-2-methyl-4-(piperidin-1-ylmethyl)indol-3-yl]ethanone
PubChem CID164520755
Molecular FormulaC27H34N2O2
Molecular Weight418.58 g/mol
Exact Mass418.26
IUPAC Name1-[1-(4-tert-butylphenyl)-5-hydroxy-2-methyl-4-(piperidin-1-ylmethyl)indol-3-yl]ethanone
SMILESCC(=O)c1c(C)n(-c2ccc(C(C)(C)C)cc2)c2ccc(O)c(CN3CCCCC3)c12
InChIInChI=1S/C27H34N2O2/c1-18-25(19(2)30)26-22(17-28-15-7-6-8-16-28)24(31)14-13-23(26)29(18)21-11-9-20(10-12-21)27(3,4)5/h9-14,31H,6-8,15-17H2,1-5H3
InChIKeyURXWOVBDNCIMSH-UHFFFAOYSA-N
XLogP6.13
TPSA45.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.58
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-tert-butylphenyl)-5-hydroxy-2-methyl-4-(piperidin-1-ylmethyl)indol-3-yl]ethanone?
The IUPAC name of 1-[1-(4-tert-butylphenyl)-5-hydroxy-2-methyl-4-(piperidin-1-ylmethyl)indol-3-yl]ethanone (CID 164520755) is 1-[1-(4-tert-butylphenyl)-5-hydroxy-2-methyl-4-(piperidin-1-ylmethyl)indol-3-yl]ethanone.
What is the SMILES notation for 1-[1-(4-tert-butylphenyl)-5-hydroxy-2-methyl-4-(piperidin-1-ylmethyl)indol-3-yl]ethanone?
The canonical SMILES for 1-[1-(4-tert-butylphenyl)-5-hydroxy-2-methyl-4-(piperidin-1-ylmethyl)indol-3-yl]ethanone is CC(=O)c1c(C)n(-c2ccc(C(C)(C)C)cc2)c2ccc(O)c(CN3CCCCC3)c12.
What is the InChIKey of 1-[1-(4-tert-butylphenyl)-5-hydroxy-2-methyl-4-(piperidin-1-ylmethyl)indol-3-yl]ethanone?
The InChIKey is URXWOVBDNCIMSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N2O2/c1-18-25(19(2)30)26-22(17-28-15-7-6-8-16-28)24(31)14-13-23(26)29(18)21-11-9-20(10-12-21)27(3,4)5/h9-14,31H,6-8,15-17H2,1-5H3.
What are the key properties of 1-[1-(4-tert-butylphenyl)-5-hydroxy-2-methyl-4-(piperidin-1-ylmethyl)indol-3-yl]ethanone?
1-[1-(4-tert-butylphenyl)-5-hydroxy-2-methyl-4-(piperidin-1-ylmethyl)indol-3-yl]ethanone has a molecular weight of 418.58 g/mol, XLogP of 6.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-tert-butylphenyl)-5-hydroxy-2-methyl-4-(piperidin-1-ylmethyl)indol-3-yl]ethanone is sourced from PubChem (CID 164520755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).