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

C35H32FN5O2 — CID 137113621

IUPAC4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-2-[3-(5-phenylmethoxy-3-pyridinyl)-1H-pyrazol-5-yl]-1H-indole
SMILESFc1cc(OCCN2CCCC2)cc(-c2cccc3[nH]c(-c4cc(-c5cncc(OCc6ccccc6)c5)n[nH]4)cc23)c1
InChIInChI=1S/C35H32FN5O2/c36-27-15-25(16-28(18-27)42-14-13-41-11-4-5-12-41)30-9-6-10-32-31(30)19-34(38-32)35-20-33(39-40-35)26-17-29(22-37-21-26)43-23-24-7-2-1-3-8-24/h1-3,6-10,15-22,38H,4-5,11-14,23H2,(H,39,40)
InChIKeyLVMYNAPHVUMEBX-UHFFFAOYSA-N
MW573.67 g/mol
LogP7.48
Rot. Bonds10

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

4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-2-[3-(5-phenylmethoxy-3-pyridinyl)-1H-pyrazol-5-yl]-1H-indole (PubChem CID 137113621) has the molecular formula C35H32FN5O2 and a molecular weight of 573.67 g/mol. Its IUPAC name is 4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-2-[3-(5-phenylmethoxy-3-pyridinyl)-1H-pyrazol-5-yl]-1H-indole.

Molecular Properties

Compound Name4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-2-[3-(5-phenylmethoxy-3-pyridinyl)-1H-pyrazol-5-yl]-1H-indole
PubChem CID137113621
Molecular FormulaC35H32FN5O2
Molecular Weight573.67 g/mol
Exact Mass573.25
IUPAC Name4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-2-[3-(5-phenylmethoxy-3-pyridinyl)-1H-pyrazol-5-yl]-1H-indole
SMILESFc1cc(OCCN2CCCC2)cc(-c2cccc3[nH]c(-c4cc(-c5cncc(OCc6ccccc6)c5)n[nH]4)cc23)c1
InChIInChI=1S/C35H32FN5O2/c36-27-15-25(16-28(18-27)42-14-13-41-11-4-5-12-41)30-9-6-10-32-31(30)19-34(38-32)35-20-33(39-40-35)26-17-29(22-37-21-26)43-23-24-7-2-1-3-8-24/h1-3,6-10,15-22,38H,4-5,11-14,23H2,(H,39,40)
InChIKeyLVMYNAPHVUMEBX-UHFFFAOYSA-N
XLogP7.48
TPSA79.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.67
LogP ≤ 57.48
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-phenylmethoxy-3-pyridinyl)-1H-pyrazol-5-yl]-1H-indole?
The IUPAC name of 4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-2-[3-(5-phenylmethoxy-3-pyridinyl)-1H-pyrazol-5-yl]-1H-indole (CID 137113621) is 4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-2-[3-(5-phenylmethoxy-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-phenylmethoxy-3-pyridinyl)-1H-pyrazol-5-yl]-1H-indole?
The canonical SMILES for 4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-2-[3-(5-phenylmethoxy-3-pyridinyl)-1H-pyrazol-5-yl]-1H-indole is Fc1cc(OCCN2CCCC2)cc(-c2cccc3[nH]c(-c4cc(-c5cncc(OCc6ccccc6)c5)n[nH]4)cc23)c1.
What is the InChIKey of 4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-2-[3-(5-phenylmethoxy-3-pyridinyl)-1H-pyrazol-5-yl]-1H-indole?
The InChIKey is LVMYNAPHVUMEBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32FN5O2/c36-27-15-25(16-28(18-27)42-14-13-41-11-4-5-12-41)30-9-6-10-32-31(30)19-34(38-32)35-20-33(39-40-35)26-17-29(22-37-21-26)43-23-24-7-2-1-3-8-24/h1-3,6-10,15-22,38H,4-5,11-14,23H2,(H,39,40).
What are the key properties of 4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-2-[3-(5-phenylmethoxy-3-pyridinyl)-1H-pyrazol-5-yl]-1H-indole?
4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-2-[3-(5-phenylmethoxy-3-pyridinyl)-1H-pyrazol-5-yl]-1H-indole has a molecular weight of 573.67 g/mol, XLogP of 7.48, 10 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-phenylmethoxy-3-pyridinyl)-1H-pyrazol-5-yl]-1H-indole is sourced from PubChem (CID 137113621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).