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

C39H34FN5O2 — CID 137115775

IUPAC3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-5-(5-phenylmethoxy-3-pyridinyl)-1H-indazole
SMILESFc1cc(OCCN2CCCC2)cc(-c2cccc3[nH]c(-c4n[nH]c5ccc(-c6cncc(OCc7ccccc7)c6)cc45)cc23)c1
InChIInChI=1S/C39H34FN5O2/c40-30-17-28(18-31(21-30)46-16-15-45-13-4-5-14-45)33-9-6-10-36-34(33)22-38(42-36)39-35-20-27(11-12-37(35)43-44-39)29-19-32(24-41-23-29)47-25-26-7-2-1-3-8-26/h1-3,6-12,17-24,42H,4-5,13-16,25H2,(H,43,44)
InChIKeyRSUZYTRGLIFGGO-UHFFFAOYSA-N
MW623.73 g/mol
LogP8.63
Rot. Bonds10

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

3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-5-(5-phenylmethoxy-3-pyridinyl)-1H-indazole (PubChem CID 137115775) has the molecular formula C39H34FN5O2 and a molecular weight of 623.73 g/mol. Its IUPAC name is 3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-5-(5-phenylmethoxy-3-pyridinyl)-1H-indazole.

Molecular Properties

Compound Name3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-5-(5-phenylmethoxy-3-pyridinyl)-1H-indazole
PubChem CID137115775
Molecular FormulaC39H34FN5O2
Molecular Weight623.73 g/mol
Exact Mass623.27
IUPAC Name3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-5-(5-phenylmethoxy-3-pyridinyl)-1H-indazole
SMILESFc1cc(OCCN2CCCC2)cc(-c2cccc3[nH]c(-c4n[nH]c5ccc(-c6cncc(OCc7ccccc7)c6)cc45)cc23)c1
InChIInChI=1S/C39H34FN5O2/c40-30-17-28(18-31(21-30)46-16-15-45-13-4-5-14-45)33-9-6-10-36-34(33)22-38(42-36)39-35-20-27(11-12-37(35)43-44-39)29-19-32(24-41-23-29)47-25-26-7-2-1-3-8-26/h1-3,6-12,17-24,42H,4-5,13-16,25H2,(H,43,44)
InChIKeyRSUZYTRGLIFGGO-UHFFFAOYSA-N
XLogP8.63
TPSA79.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.73
LogP ≤ 58.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-5-(5-phenylmethoxy-3-pyridinyl)-1H-indazole?
The IUPAC name of 3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-5-(5-phenylmethoxy-3-pyridinyl)-1H-indazole (CID 137115775) is 3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-5-(5-phenylmethoxy-3-pyridinyl)-1H-indazole.
What is the SMILES notation for 3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-5-(5-phenylmethoxy-3-pyridinyl)-1H-indazole?
The canonical SMILES for 3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-5-(5-phenylmethoxy-3-pyridinyl)-1H-indazole is Fc1cc(OCCN2CCCC2)cc(-c2cccc3[nH]c(-c4n[nH]c5ccc(-c6cncc(OCc7ccccc7)c6)cc45)cc23)c1.
What is the InChIKey of 3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-5-(5-phenylmethoxy-3-pyridinyl)-1H-indazole?
The InChIKey is RSUZYTRGLIFGGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H34FN5O2/c40-30-17-28(18-31(21-30)46-16-15-45-13-4-5-14-45)33-9-6-10-36-34(33)22-38(42-36)39-35-20-27(11-12-37(35)43-44-39)29-19-32(24-41-23-29)47-25-26-7-2-1-3-8-26/h1-3,6-12,17-24,42H,4-5,13-16,25H2,(H,43,44).
What are the key properties of 3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-5-(5-phenylmethoxy-3-pyridinyl)-1H-indazole?
3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-5-(5-phenylmethoxy-3-pyridinyl)-1H-indazole has a molecular weight of 623.73 g/mol, XLogP of 8.63, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-5-(5-phenylmethoxy-3-pyridinyl)-1H-indazole is sourced from PubChem (CID 137115775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).