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

C38H38FN5O — CID 137088655

IUPAC3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-5-[3-(pyrrolidin-1-ylmethyl)phenyl]-1H-indazole
SMILESFc1cc(OCCN2CCCC2)cc(-c2cccc3[nH]c(-c4n[nH]c5ccc(-c6cccc(CN7CCCC7)c6)cc45)cc23)c1
InChIInChI=1S/C38H38FN5O/c39-30-20-29(21-31(23-30)45-18-17-43-13-1-2-14-43)32-9-6-10-35-33(32)24-37(40-35)38-34-22-28(11-12-36(34)41-42-38)27-8-5-7-26(19-27)25-44-15-3-4-16-44/h5-12,19-24,40H,1-4,13-18,25H2,(H,41,42)
InChIKeyBFYLLYYVERLTPY-UHFFFAOYSA-N
MW599.75 g/mol
LogP8.25
Rot. Bonds9

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

3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-5-[3-(pyrrolidin-1-ylmethyl)phenyl]-1H-indazole (PubChem CID 137088655) has the molecular formula C38H38FN5O and a molecular weight of 599.75 g/mol. Its IUPAC name is 3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-5-[3-(pyrrolidin-1-ylmethyl)phenyl]-1H-indazole.

Molecular Properties

Compound Name3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-5-[3-(pyrrolidin-1-ylmethyl)phenyl]-1H-indazole
PubChem CID137088655
Molecular FormulaC38H38FN5O
Molecular Weight599.75 g/mol
Exact Mass599.31
IUPAC Name3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-5-[3-(pyrrolidin-1-ylmethyl)phenyl]-1H-indazole
SMILESFc1cc(OCCN2CCCC2)cc(-c2cccc3[nH]c(-c4n[nH]c5ccc(-c6cccc(CN7CCCC7)c6)cc45)cc23)c1
InChIInChI=1S/C38H38FN5O/c39-30-20-29(21-31(23-30)45-18-17-43-13-1-2-14-43)32-9-6-10-35-33(32)24-37(40-35)38-34-22-28(11-12-36(34)41-42-38)27-8-5-7-26(19-27)25-44-15-3-4-16-44/h5-12,19-24,40H,1-4,13-18,25H2,(H,41,42)
InChIKeyBFYLLYYVERLTPY-UHFFFAOYSA-N
XLogP8.25
TPSA60.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.75
LogP ≤ 58.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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-[3-(pyrrolidin-1-ylmethyl)phenyl]-1H-indazole?
The IUPAC name of 3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-5-[3-(pyrrolidin-1-ylmethyl)phenyl]-1H-indazole (CID 137088655) is 3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-5-[3-(pyrrolidin-1-ylmethyl)phenyl]-1H-indazole.
What is the SMILES notation for 3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-5-[3-(pyrrolidin-1-ylmethyl)phenyl]-1H-indazole?
The canonical SMILES for 3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-5-[3-(pyrrolidin-1-ylmethyl)phenyl]-1H-indazole is Fc1cc(OCCN2CCCC2)cc(-c2cccc3[nH]c(-c4n[nH]c5ccc(-c6cccc(CN7CCCC7)c6)cc45)cc23)c1.
What is the InChIKey of 3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-5-[3-(pyrrolidin-1-ylmethyl)phenyl]-1H-indazole?
The InChIKey is BFYLLYYVERLTPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H38FN5O/c39-30-20-29(21-31(23-30)45-18-17-43-13-1-2-14-43)32-9-6-10-35-33(32)24-37(40-35)38-34-22-28(11-12-36(34)41-42-38)27-8-5-7-26(19-27)25-44-15-3-4-16-44/h5-12,19-24,40H,1-4,13-18,25H2,(H,41,42).
What are the key properties of 3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-5-[3-(pyrrolidin-1-ylmethyl)phenyl]-1H-indazole?
3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-5-[3-(pyrrolidin-1-ylmethyl)phenyl]-1H-indazole has a molecular weight of 599.75 g/mol, XLogP of 8.25, 9 rotatable bonds, 2 hydrogen bond donors, and 4 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-[3-(pyrrolidin-1-ylmethyl)phenyl]-1H-indazole is sourced from PubChem (CID 137088655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).