4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-2-[3-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazol-5-yl]-1H-indole

C33H35FN6O — CID 137115062

IUPAC4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-2-[3-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazol-5-yl]-1H-indole
SMILESFc1cc(OCCN2CCCC2)cc(-c2cccc3[nH]c(-c4cc(-c5cncc(CN6CCCC6)c5)n[nH]4)cc23)c1
InChIInChI=1S/C33H35FN6O/c34-26-15-24(16-27(17-26)41-13-12-39-8-1-2-9-39)28-6-5-7-30-29(28)18-32(36-30)33-19-31(37-38-33)25-14-23(20-35-21-25)22-40-10-3-4-11-40/h5-7,14-21,36H,1-4,8-13,22H2,(H,37,38)
InChIKeyLYFSQUWERKXETH-UHFFFAOYSA-N
MW550.68 g/mol
LogP6.50
Rot. Bonds9

About 4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-2-[3-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazol-5-yl]-1H-indole

4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-2-[3-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazol-5-yl]-1H-indole (PubChem CID 137115062) has the molecular formula C33H35FN6O and a molecular weight of 550.68 g/mol. Its IUPAC name is 4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-2-[3-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazol-5-yl]-1H-indole.

Molecular Properties

Compound Name4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-2-[3-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazol-5-yl]-1H-indole
PubChem CID137115062
Molecular FormulaC33H35FN6O
Molecular Weight550.68 g/mol
Exact Mass550.29
IUPAC Name4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-2-[3-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazol-5-yl]-1H-indole
SMILESFc1cc(OCCN2CCCC2)cc(-c2cccc3[nH]c(-c4cc(-c5cncc(CN6CCCC6)c5)n[nH]4)cc23)c1
InChIInChI=1S/C33H35FN6O/c34-26-15-24(16-27(17-26)41-13-12-39-8-1-2-9-39)28-6-5-7-30-29(28)18-32(36-30)33-19-31(37-38-33)25-14-23(20-35-21-25)22-40-10-3-4-11-40/h5-7,14-21,36H,1-4,8-13,22H2,(H,37,38)
InChIKeyLYFSQUWERKXETH-UHFFFAOYSA-N
XLogP6.50
TPSA73.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.68
LogP ≤ 56.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-2-[3-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazol-5-yl]-1H-indole?
The IUPAC name of 4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-2-[3-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazol-5-yl]-1H-indole (CID 137115062) is 4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-2-[3-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazol-5-yl]-1H-indole.
What is the SMILES notation for 4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-2-[3-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazol-5-yl]-1H-indole?
The canonical SMILES for 4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-2-[3-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazol-5-yl]-1H-indole is Fc1cc(OCCN2CCCC2)cc(-c2cccc3[nH]c(-c4cc(-c5cncc(CN6CCCC6)c5)n[nH]4)cc23)c1.
What is the InChIKey of 4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-2-[3-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazol-5-yl]-1H-indole?
The InChIKey is LYFSQUWERKXETH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35FN6O/c34-26-15-24(16-27(17-26)41-13-12-39-8-1-2-9-39)28-6-5-7-30-29(28)18-32(36-30)33-19-31(37-38-33)25-14-23(20-35-21-25)22-40-10-3-4-11-40/h5-7,14-21,36H,1-4,8-13,22H2,(H,37,38).
What are the key properties of 4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-2-[3-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazol-5-yl]-1H-indole?
4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-2-[3-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazol-5-yl]-1H-indole has a molecular weight of 550.68 g/mol, XLogP of 6.50, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-2-[3-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazol-5-yl]-1H-indole is sourced from PubChem (CID 137115062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).