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

C29H24FN5O — CID 137116013

IUPAC3-[2-[5-[5-[(dimethylamino)methyl]-3-pyridinyl]-1H-indazol-3-yl]-1H-indol-4-yl]-5-fluorophenol
SMILESCN(C)Cc1cncc(-c2ccc3[nH]nc(-c4cc5c(-c6cc(O)cc(F)c6)cccc5[nH]4)c3c2)c1
InChIInChI=1S/C29H24FN5O/c1-35(2)16-17-8-20(15-31-14-17)18-6-7-27-25(11-18)29(34-33-27)28-13-24-23(4-3-5-26(24)32-28)19-9-21(30)12-22(36)10-19/h3-15,32,36H,16H2,1-2H3,(H,33,34)
InChIKeyCAEPZZMKAOJVMA-UHFFFAOYSA-N
MW477.54 g/mol
LogP6.35
Rot. Bonds5

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

3-[2-[5-[5-[(dimethylamino)methyl]-3-pyridinyl]-1H-indazol-3-yl]-1H-indol-4-yl]-5-fluorophenol (PubChem CID 137116013) has the molecular formula C29H24FN5O and a molecular weight of 477.54 g/mol. Its IUPAC name is 3-[2-[5-[5-[(dimethylamino)methyl]-3-pyridinyl]-1H-indazol-3-yl]-1H-indol-4-yl]-5-fluorophenol.

Molecular Properties

Compound Name3-[2-[5-[5-[(dimethylamino)methyl]-3-pyridinyl]-1H-indazol-3-yl]-1H-indol-4-yl]-5-fluorophenol
PubChem CID137116013
Molecular FormulaC29H24FN5O
Molecular Weight477.54 g/mol
Exact Mass477.20
IUPAC Name3-[2-[5-[5-[(dimethylamino)methyl]-3-pyridinyl]-1H-indazol-3-yl]-1H-indol-4-yl]-5-fluorophenol
SMILESCN(C)Cc1cncc(-c2ccc3[nH]nc(-c4cc5c(-c6cc(O)cc(F)c6)cccc5[nH]4)c3c2)c1
InChIInChI=1S/C29H24FN5O/c1-35(2)16-17-8-20(15-31-14-17)18-6-7-27-25(11-18)29(34-33-27)28-13-24-23(4-3-5-26(24)32-28)19-9-21(30)12-22(36)10-19/h3-15,32,36H,16H2,1-2H3,(H,33,34)
InChIKeyCAEPZZMKAOJVMA-UHFFFAOYSA-N
XLogP6.35
TPSA80.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.54
LogP ≤ 56.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[5-[5-[(dimethylamino)methyl]-3-pyridinyl]-1H-indazol-3-yl]-1H-indol-4-yl]-5-fluorophenol?
The IUPAC name of 3-[2-[5-[5-[(dimethylamino)methyl]-3-pyridinyl]-1H-indazol-3-yl]-1H-indol-4-yl]-5-fluorophenol (CID 137116013) is 3-[2-[5-[5-[(dimethylamino)methyl]-3-pyridinyl]-1H-indazol-3-yl]-1H-indol-4-yl]-5-fluorophenol.
What is the SMILES notation for 3-[2-[5-[5-[(dimethylamino)methyl]-3-pyridinyl]-1H-indazol-3-yl]-1H-indol-4-yl]-5-fluorophenol?
The canonical SMILES for 3-[2-[5-[5-[(dimethylamino)methyl]-3-pyridinyl]-1H-indazol-3-yl]-1H-indol-4-yl]-5-fluorophenol is CN(C)Cc1cncc(-c2ccc3[nH]nc(-c4cc5c(-c6cc(O)cc(F)c6)cccc5[nH]4)c3c2)c1.
What is the InChIKey of 3-[2-[5-[5-[(dimethylamino)methyl]-3-pyridinyl]-1H-indazol-3-yl]-1H-indol-4-yl]-5-fluorophenol?
The InChIKey is CAEPZZMKAOJVMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24FN5O/c1-35(2)16-17-8-20(15-31-14-17)18-6-7-27-25(11-18)29(34-33-27)28-13-24-23(4-3-5-26(24)32-28)19-9-21(30)12-22(36)10-19/h3-15,32,36H,16H2,1-2H3,(H,33,34).
What are the key properties of 3-[2-[5-[5-[(dimethylamino)methyl]-3-pyridinyl]-1H-indazol-3-yl]-1H-indol-4-yl]-5-fluorophenol?
3-[2-[5-[5-[(dimethylamino)methyl]-3-pyridinyl]-1H-indazol-3-yl]-1H-indol-4-yl]-5-fluorophenol has a molecular weight of 477.54 g/mol, XLogP of 6.35, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[5-[5-[(dimethylamino)methyl]-3-pyridinyl]-1H-indazol-3-yl]-1H-indol-4-yl]-5-fluorophenol is sourced from PubChem (CID 137116013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).