5-hydroxy-2-(4-hydroxyphenyl)-1-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-2,3-dihydroindole-3-carbonitrile

C29H31N3O3 — CID 71178161

IUPAC5-hydroxy-2-(4-hydroxyphenyl)-1-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-2,3-dihydroindole-3-carbonitrile
SMILESN#CC1c2cc(O)ccc2N(Cc2ccc(OCCN3CCCCC3)cc2)C1c1ccc(O)cc1
InChIInChI=1S/C29H31N3O3/c30-19-27-26-18-24(34)10-13-28(26)32(29(27)22-6-8-23(33)9-7-22)20-21-4-11-25(12-5-21)35-17-16-31-14-2-1-3-15-31/h4-13,18,27,29,33-34H,1-3,14-17,20H2
InChIKeyBDCKZFKJYQGAJK-UHFFFAOYSA-N
MW469.59 g/mol
LogP5.33
Rot. Bonds7

About 5-hydroxy-2-(4-hydroxyphenyl)-1-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-2,3-dihydroindole-3-carbonitrile

5-hydroxy-2-(4-hydroxyphenyl)-1-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-2,3-dihydroindole-3-carbonitrile (PubChem CID 71178161) has the molecular formula C29H31N3O3 and a molecular weight of 469.59 g/mol. Its IUPAC name is 5-hydroxy-2-(4-hydroxyphenyl)-1-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-2,3-dihydroindole-3-carbonitrile.

Molecular Properties

Compound Name5-hydroxy-2-(4-hydroxyphenyl)-1-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-2,3-dihydroindole-3-carbonitrile
PubChem CID71178161
Molecular FormulaC29H31N3O3
Molecular Weight469.59 g/mol
Exact Mass469.24
IUPAC Name5-hydroxy-2-(4-hydroxyphenyl)-1-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-2,3-dihydroindole-3-carbonitrile
SMILESN#CC1c2cc(O)ccc2N(Cc2ccc(OCCN3CCCCC3)cc2)C1c1ccc(O)cc1
InChIInChI=1S/C29H31N3O3/c30-19-27-26-18-24(34)10-13-28(26)32(29(27)22-6-8-23(33)9-7-22)20-21-4-11-25(12-5-21)35-17-16-31-14-2-1-3-15-31/h4-13,18,27,29,33-34H,1-3,14-17,20H2
InChIKeyBDCKZFKJYQGAJK-UHFFFAOYSA-N
XLogP5.33
TPSA79.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.59
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-2-(4-hydroxyphenyl)-1-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-2,3-dihydroindole-3-carbonitrile?
The IUPAC name of 5-hydroxy-2-(4-hydroxyphenyl)-1-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-2,3-dihydroindole-3-carbonitrile (CID 71178161) is 5-hydroxy-2-(4-hydroxyphenyl)-1-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-2,3-dihydroindole-3-carbonitrile.
What is the SMILES notation for 5-hydroxy-2-(4-hydroxyphenyl)-1-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-2,3-dihydroindole-3-carbonitrile?
The canonical SMILES for 5-hydroxy-2-(4-hydroxyphenyl)-1-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-2,3-dihydroindole-3-carbonitrile is N#CC1c2cc(O)ccc2N(Cc2ccc(OCCN3CCCCC3)cc2)C1c1ccc(O)cc1.
What is the InChIKey of 5-hydroxy-2-(4-hydroxyphenyl)-1-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-2,3-dihydroindole-3-carbonitrile?
The InChIKey is BDCKZFKJYQGAJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O3/c30-19-27-26-18-24(34)10-13-28(26)32(29(27)22-6-8-23(33)9-7-22)20-21-4-11-25(12-5-21)35-17-16-31-14-2-1-3-15-31/h4-13,18,27,29,33-34H,1-3,14-17,20H2.
What are the key properties of 5-hydroxy-2-(4-hydroxyphenyl)-1-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-2,3-dihydroindole-3-carbonitrile?
5-hydroxy-2-(4-hydroxyphenyl)-1-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-2,3-dihydroindole-3-carbonitrile has a molecular weight of 469.59 g/mol, XLogP of 5.33, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-2-(4-hydroxyphenyl)-1-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-2,3-dihydroindole-3-carbonitrile is sourced from PubChem (CID 71178161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).