2-[3-[2-[5-(2,3-dimethylimidazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-indol-4-yl]-5-fluorophenoxy]-N,N-dimethylethanamine

C29H28FN7O — CID 137113208

IUPAC2-[3-[2-[5-(2,3-dimethylimidazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-indol-4-yl]-5-fluorophenoxy]-N,N-dimethylethanamine
SMILESCc1ncc(-c2cc3c(-c4cc5c(-c6cc(F)cc(OCCN(C)C)c6)cccc5[nH]4)n[nH]c3cn2)n1C
InChIInChI=1S/C29H28FN7O/c1-17-31-16-28(37(17)4)25-14-23-27(15-32-25)34-35-29(23)26-13-22-21(6-5-7-24(22)33-26)18-10-19(30)12-20(11-18)38-9-8-36(2)3/h5-7,10-16,33H,8-9H2,1-4H3,(H,34,35)
InChIKeyOSYVAJCOSLZZJB-UHFFFAOYSA-N
MW509.59 g/mol
LogP5.56
Rot. Bonds7

About 2-[3-[2-[5-(2,3-dimethylimidazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-indol-4-yl]-5-fluorophenoxy]-N,N-dimethylethanamine

2-[3-[2-[5-(2,3-dimethylimidazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-indol-4-yl]-5-fluorophenoxy]-N,N-dimethylethanamine (PubChem CID 137113208) has the molecular formula C29H28FN7O and a molecular weight of 509.59 g/mol. Its IUPAC name is 2-[3-[2-[5-(2,3-dimethylimidazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-indol-4-yl]-5-fluorophenoxy]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[3-[2-[5-(2,3-dimethylimidazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-indol-4-yl]-5-fluorophenoxy]-N,N-dimethylethanamine
PubChem CID137113208
Molecular FormulaC29H28FN7O
Molecular Weight509.59 g/mol
Exact Mass509.23
IUPAC Name2-[3-[2-[5-(2,3-dimethylimidazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-indol-4-yl]-5-fluorophenoxy]-N,N-dimethylethanamine
SMILESCc1ncc(-c2cc3c(-c4cc5c(-c6cc(F)cc(OCCN(C)C)c6)cccc5[nH]4)n[nH]c3cn2)n1C
InChIInChI=1S/C29H28FN7O/c1-17-31-16-28(37(17)4)25-14-23-27(15-32-25)34-35-29(23)26-13-22-21(6-5-7-24(22)33-26)18-10-19(30)12-20(11-18)38-9-8-36(2)3/h5-7,10-16,33H,8-9H2,1-4H3,(H,34,35)
InChIKeyOSYVAJCOSLZZJB-UHFFFAOYSA-N
XLogP5.56
TPSA87.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.59
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[3-[2-[5-(2,3-dimethylimidazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-indol-4-yl]-5-fluorophenoxy]-N,N-dimethylethanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[5-(2,3-dimethylimidazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-indol-4-yl]-5-fluorophenoxy]-N,N-dimethylethanamine?
The IUPAC name of 2-[3-[2-[5-(2,3-dimethylimidazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-indol-4-yl]-5-fluorophenoxy]-N,N-dimethylethanamine (CID 137113208) is 2-[3-[2-[5-(2,3-dimethylimidazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-indol-4-yl]-5-fluorophenoxy]-N,N-dimethylethanamine.
What is the SMILES notation for 2-[3-[2-[5-(2,3-dimethylimidazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-indol-4-yl]-5-fluorophenoxy]-N,N-dimethylethanamine?
The canonical SMILES for 2-[3-[2-[5-(2,3-dimethylimidazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-indol-4-yl]-5-fluorophenoxy]-N,N-dimethylethanamine is Cc1ncc(-c2cc3c(-c4cc5c(-c6cc(F)cc(OCCN(C)C)c6)cccc5[nH]4)n[nH]c3cn2)n1C.
What is the InChIKey of 2-[3-[2-[5-(2,3-dimethylimidazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-indol-4-yl]-5-fluorophenoxy]-N,N-dimethylethanamine?
The InChIKey is OSYVAJCOSLZZJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FN7O/c1-17-31-16-28(37(17)4)25-14-23-27(15-32-25)34-35-29(23)26-13-22-21(6-5-7-24(22)33-26)18-10-19(30)12-20(11-18)38-9-8-36(2)3/h5-7,10-16,33H,8-9H2,1-4H3,(H,34,35).
What are the key properties of 2-[3-[2-[5-(2,3-dimethylimidazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-indol-4-yl]-5-fluorophenoxy]-N,N-dimethylethanamine?
2-[3-[2-[5-(2,3-dimethylimidazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-indol-4-yl]-5-fluorophenoxy]-N,N-dimethylethanamine has a molecular weight of 509.59 g/mol, XLogP of 5.56, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[5-(2,3-dimethylimidazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-indol-4-yl]-5-fluorophenoxy]-N,N-dimethylethanamine is sourced from PubChem (CID 137113208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).