2-[3-[5-[[4-(dimethylamino)piperidin-1-yl]methyl]-2-pyridinyl]indol-1-yl]-4-fluorophenol

C27H29FN4O — CID 175511146

IUPAC2-[3-[5-[[4-(dimethylamino)piperidin-1-yl]methyl]-2-pyridinyl]indol-1-yl]-4-fluorophenol
SMILESCN(C)C1CCN(Cc2ccc(-c3cn(-c4cc(F)ccc4O)c4ccccc34)nc2)CC1
InChIInChI=1S/C27H29FN4O/c1-30(2)21-11-13-31(14-12-21)17-19-7-9-24(29-16-19)23-18-32(25-6-4-3-5-22(23)25)26-15-20(28)8-10-27(26)33/h3-10,15-16,18,21,33H,11-14,17H2,1-2H3
InChIKeyAWLMTYJVIAEUSQ-UHFFFAOYSA-N
MW444.55 g/mol
LogP5.06
Rot. Bonds5

About 2-[3-[5-[[4-(dimethylamino)piperidin-1-yl]methyl]-2-pyridinyl]indol-1-yl]-4-fluorophenol

2-[3-[5-[[4-(dimethylamino)piperidin-1-yl]methyl]-2-pyridinyl]indol-1-yl]-4-fluorophenol (PubChem CID 175511146) has the molecular formula C27H29FN4O and a molecular weight of 444.55 g/mol. Its IUPAC name is 2-[3-[5-[[4-(dimethylamino)piperidin-1-yl]methyl]-2-pyridinyl]indol-1-yl]-4-fluorophenol.

Molecular Properties

Compound Name2-[3-[5-[[4-(dimethylamino)piperidin-1-yl]methyl]-2-pyridinyl]indol-1-yl]-4-fluorophenol
PubChem CID175511146
Molecular FormulaC27H29FN4O
Molecular Weight444.55 g/mol
Exact Mass444.23
IUPAC Name2-[3-[5-[[4-(dimethylamino)piperidin-1-yl]methyl]-2-pyridinyl]indol-1-yl]-4-fluorophenol
SMILESCN(C)C1CCN(Cc2ccc(-c3cn(-c4cc(F)ccc4O)c4ccccc34)nc2)CC1
InChIInChI=1S/C27H29FN4O/c1-30(2)21-11-13-31(14-12-21)17-19-7-9-24(29-16-19)23-18-32(25-6-4-3-5-22(23)25)26-15-20(28)8-10-27(26)33/h3-10,15-16,18,21,33H,11-14,17H2,1-2H3
InChIKeyAWLMTYJVIAEUSQ-UHFFFAOYSA-N
XLogP5.06
TPSA44.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.55
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[5-[[4-(dimethylamino)piperidin-1-yl]methyl]-2-pyridinyl]indol-1-yl]-4-fluorophenol?
The IUPAC name of 2-[3-[5-[[4-(dimethylamino)piperidin-1-yl]methyl]-2-pyridinyl]indol-1-yl]-4-fluorophenol (CID 175511146) is 2-[3-[5-[[4-(dimethylamino)piperidin-1-yl]methyl]-2-pyridinyl]indol-1-yl]-4-fluorophenol.
What is the SMILES notation for 2-[3-[5-[[4-(dimethylamino)piperidin-1-yl]methyl]-2-pyridinyl]indol-1-yl]-4-fluorophenol?
The canonical SMILES for 2-[3-[5-[[4-(dimethylamino)piperidin-1-yl]methyl]-2-pyridinyl]indol-1-yl]-4-fluorophenol is CN(C)C1CCN(Cc2ccc(-c3cn(-c4cc(F)ccc4O)c4ccccc34)nc2)CC1.
What is the InChIKey of 2-[3-[5-[[4-(dimethylamino)piperidin-1-yl]methyl]-2-pyridinyl]indol-1-yl]-4-fluorophenol?
The InChIKey is AWLMTYJVIAEUSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN4O/c1-30(2)21-11-13-31(14-12-21)17-19-7-9-24(29-16-19)23-18-32(25-6-4-3-5-22(23)25)26-15-20(28)8-10-27(26)33/h3-10,15-16,18,21,33H,11-14,17H2,1-2H3.
What are the key properties of 2-[3-[5-[[4-(dimethylamino)piperidin-1-yl]methyl]-2-pyridinyl]indol-1-yl]-4-fluorophenol?
2-[3-[5-[[4-(dimethylamino)piperidin-1-yl]methyl]-2-pyridinyl]indol-1-yl]-4-fluorophenol has a molecular weight of 444.55 g/mol, XLogP of 5.06, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[5-[[4-(dimethylamino)piperidin-1-yl]methyl]-2-pyridinyl]indol-1-yl]-4-fluorophenol is sourced from PubChem (CID 175511146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).