2-[3-[2-[5-[5-[(dimethylamino)methyl]-3-pyridinyl]-1H-indazol-3-yl]-1H-indol-4-yl]-5-fluorophenoxy]-N,N-dimethylethanamine

C33H33FN6O — CID 137115515

IUPAC2-[3-[2-[5-[5-[(dimethylamino)methyl]-3-pyridinyl]-1H-indazol-3-yl]-1H-indol-4-yl]-5-fluorophenoxy]-N,N-dimethylethanamine
SMILESCN(C)CCOc1cc(F)cc(-c2cccc3[nH]c(-c4n[nH]c5ccc(-c6cncc(CN(C)C)c6)cc45)cc23)c1
InChIInChI=1S/C33H33FN6O/c1-39(2)10-11-41-26-14-23(13-25(34)16-26)27-6-5-7-30-28(27)17-32(36-30)33-29-15-22(8-9-31(29)37-38-33)24-12-21(18-35-19-24)20-40(3)4/h5-9,12-19,36H,10-11,20H2,1-4H3,(H,37,38)
InChIKeyXVEWDCBDIPIHRW-UHFFFAOYSA-N
MW548.67 g/mol
LogP6.58
Rot. Bonds9

About 2-[3-[2-[5-[5-[(dimethylamino)methyl]-3-pyridinyl]-1H-indazol-3-yl]-1H-indol-4-yl]-5-fluorophenoxy]-N,N-dimethylethanamine

2-[3-[2-[5-[5-[(dimethylamino)methyl]-3-pyridinyl]-1H-indazol-3-yl]-1H-indol-4-yl]-5-fluorophenoxy]-N,N-dimethylethanamine (PubChem CID 137115515) has the molecular formula C33H33FN6O and a molecular weight of 548.67 g/mol. Its IUPAC name is 2-[3-[2-[5-[5-[(dimethylamino)methyl]-3-pyridinyl]-1H-indazol-3-yl]-1H-indol-4-yl]-5-fluorophenoxy]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[3-[2-[5-[5-[(dimethylamino)methyl]-3-pyridinyl]-1H-indazol-3-yl]-1H-indol-4-yl]-5-fluorophenoxy]-N,N-dimethylethanamine
PubChem CID137115515
Molecular FormulaC33H33FN6O
Molecular Weight548.67 g/mol
Exact Mass548.27
IUPAC Name2-[3-[2-[5-[5-[(dimethylamino)methyl]-3-pyridinyl]-1H-indazol-3-yl]-1H-indol-4-yl]-5-fluorophenoxy]-N,N-dimethylethanamine
SMILESCN(C)CCOc1cc(F)cc(-c2cccc3[nH]c(-c4n[nH]c5ccc(-c6cncc(CN(C)C)c6)cc45)cc23)c1
InChIInChI=1S/C33H33FN6O/c1-39(2)10-11-41-26-14-23(13-25(34)16-26)27-6-5-7-30-28(27)17-32(36-30)33-29-15-22(8-9-31(29)37-38-33)24-12-21(18-35-19-24)20-40(3)4/h5-9,12-19,36H,10-11,20H2,1-4H3,(H,37,38)
InChIKeyXVEWDCBDIPIHRW-UHFFFAOYSA-N
XLogP6.58
TPSA73.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.67
LogP ≤ 56.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[5-[5-[(dimethylamino)methyl]-3-pyridinyl]-1H-indazol-3-yl]-1H-indol-4-yl]-5-fluorophenoxy]-N,N-dimethylethanamine?
The IUPAC name of 2-[3-[2-[5-[5-[(dimethylamino)methyl]-3-pyridinyl]-1H-indazol-3-yl]-1H-indol-4-yl]-5-fluorophenoxy]-N,N-dimethylethanamine (CID 137115515) is 2-[3-[2-[5-[5-[(dimethylamino)methyl]-3-pyridinyl]-1H-indazol-3-yl]-1H-indol-4-yl]-5-fluorophenoxy]-N,N-dimethylethanamine.
What is the SMILES notation for 2-[3-[2-[5-[5-[(dimethylamino)methyl]-3-pyridinyl]-1H-indazol-3-yl]-1H-indol-4-yl]-5-fluorophenoxy]-N,N-dimethylethanamine?
The canonical SMILES for 2-[3-[2-[5-[5-[(dimethylamino)methyl]-3-pyridinyl]-1H-indazol-3-yl]-1H-indol-4-yl]-5-fluorophenoxy]-N,N-dimethylethanamine is CN(C)CCOc1cc(F)cc(-c2cccc3[nH]c(-c4n[nH]c5ccc(-c6cncc(CN(C)C)c6)cc45)cc23)c1.
What is the InChIKey of 2-[3-[2-[5-[5-[(dimethylamino)methyl]-3-pyridinyl]-1H-indazol-3-yl]-1H-indol-4-yl]-5-fluorophenoxy]-N,N-dimethylethanamine?
The InChIKey is XVEWDCBDIPIHRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33FN6O/c1-39(2)10-11-41-26-14-23(13-25(34)16-26)27-6-5-7-30-28(27)17-32(36-30)33-29-15-22(8-9-31(29)37-38-33)24-12-21(18-35-19-24)20-40(3)4/h5-9,12-19,36H,10-11,20H2,1-4H3,(H,37,38).
What are the key properties of 2-[3-[2-[5-[5-[(dimethylamino)methyl]-3-pyridinyl]-1H-indazol-3-yl]-1H-indol-4-yl]-5-fluorophenoxy]-N,N-dimethylethanamine?
2-[3-[2-[5-[5-[(dimethylamino)methyl]-3-pyridinyl]-1H-indazol-3-yl]-1H-indol-4-yl]-5-fluorophenoxy]-N,N-dimethylethanamine has a molecular weight of 548.67 g/mol, XLogP of 6.58, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[5-[5-[(dimethylamino)methyl]-3-pyridinyl]-1H-indazol-3-yl]-1H-indol-4-yl]-5-fluorophenoxy]-N,N-dimethylethanamine is sourced from PubChem (CID 137115515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).