2-[2-[4-[1-(2-acetyloxyethyl)-6-fluoro-3-(pyrrolidin-2-ylmethyl)indol-2-yl]phenyl]-6-fluoro-3-(pyrrolidin-2-ylmethyl)indol-1-yl]ethyl acetate

C40H44F2N4O4 — CID 67412844

IUPAC2-[2-[4-[1-(2-acetyloxyethyl)-6-fluoro-3-(pyrrolidin-2-ylmethyl)indol-2-yl]phenyl]-6-fluoro-3-(pyrrolidin-2-ylmethyl)indol-1-yl]ethyl acetate
SMILESCC(=O)OCCn1c(-c2ccc(-c3c(CC4CCCN4)c4ccc(F)cc4n3CCOC(C)=O)cc2)c(CC2CCCN2)c2ccc(F)cc21
InChIInChI=1S/C40H44F2N4O4/c1-25(47)49-19-17-45-37-21-29(41)11-13-33(37)35(23-31-5-3-15-43-31)39(45)27-7-9-28(10-8-27)40-36(24-32-6-4-16-44-32)34-14-12-30(42)22-38(34)46(40)18-20-50-26(2)48/h7-14,21-22,31-32,43-44H,3-6,15-20,23-24H2,1-2H3
InChIKeyWOASNCZOXHDELO-UHFFFAOYSA-N
MW682.81 g/mol
LogP6.92
Rot. Bonds12

About 2-[2-[4-[1-(2-acetyloxyethyl)-6-fluoro-3-(pyrrolidin-2-ylmethyl)indol-2-yl]phenyl]-6-fluoro-3-(pyrrolidin-2-ylmethyl)indol-1-yl]ethyl acetate

2-[2-[4-[1-(2-acetyloxyethyl)-6-fluoro-3-(pyrrolidin-2-ylmethyl)indol-2-yl]phenyl]-6-fluoro-3-(pyrrolidin-2-ylmethyl)indol-1-yl]ethyl acetate (PubChem CID 67412844) has the molecular formula C40H44F2N4O4 and a molecular weight of 682.81 g/mol. Its IUPAC name is 2-[2-[4-[1-(2-acetyloxyethyl)-6-fluoro-3-(pyrrolidin-2-ylmethyl)indol-2-yl]phenyl]-6-fluoro-3-(pyrrolidin-2-ylmethyl)indol-1-yl]ethyl acetate.

Molecular Properties

Compound Name2-[2-[4-[1-(2-acetyloxyethyl)-6-fluoro-3-(pyrrolidin-2-ylmethyl)indol-2-yl]phenyl]-6-fluoro-3-(pyrrolidin-2-ylmethyl)indol-1-yl]ethyl acetate
PubChem CID67412844
Molecular FormulaC40H44F2N4O4
Molecular Weight682.81 g/mol
Exact Mass682.33
IUPAC Name2-[2-[4-[1-(2-acetyloxyethyl)-6-fluoro-3-(pyrrolidin-2-ylmethyl)indol-2-yl]phenyl]-6-fluoro-3-(pyrrolidin-2-ylmethyl)indol-1-yl]ethyl acetate
SMILESCC(=O)OCCn1c(-c2ccc(-c3c(CC4CCCN4)c4ccc(F)cc4n3CCOC(C)=O)cc2)c(CC2CCCN2)c2ccc(F)cc21
InChIInChI=1S/C40H44F2N4O4/c1-25(47)49-19-17-45-37-21-29(41)11-13-33(37)35(23-31-5-3-15-43-31)39(45)27-7-9-28(10-8-27)40-36(24-32-6-4-16-44-32)34-14-12-30(42)22-38(34)46(40)18-20-50-26(2)48/h7-14,21-22,31-32,43-44H,3-6,15-20,23-24H2,1-2H3
InChIKeyWOASNCZOXHDELO-UHFFFAOYSA-N
XLogP6.92
TPSA86.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.81
LogP ≤ 56.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[2-[4-[1-(2-acetyloxyethyl)-6-fluoro-3-(pyrrolidin-2-ylmethyl)indol-2-yl]phenyl]-6-fluoro-3-(pyrrolidin-2-ylmethyl)indol-1-yl]ethyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[1-(2-acetyloxyethyl)-6-fluoro-3-(pyrrolidin-2-ylmethyl)indol-2-yl]phenyl]-6-fluoro-3-(pyrrolidin-2-ylmethyl)indol-1-yl]ethyl acetate?
The IUPAC name of 2-[2-[4-[1-(2-acetyloxyethyl)-6-fluoro-3-(pyrrolidin-2-ylmethyl)indol-2-yl]phenyl]-6-fluoro-3-(pyrrolidin-2-ylmethyl)indol-1-yl]ethyl acetate (CID 67412844) is 2-[2-[4-[1-(2-acetyloxyethyl)-6-fluoro-3-(pyrrolidin-2-ylmethyl)indol-2-yl]phenyl]-6-fluoro-3-(pyrrolidin-2-ylmethyl)indol-1-yl]ethyl acetate.
What is the SMILES notation for 2-[2-[4-[1-(2-acetyloxyethyl)-6-fluoro-3-(pyrrolidin-2-ylmethyl)indol-2-yl]phenyl]-6-fluoro-3-(pyrrolidin-2-ylmethyl)indol-1-yl]ethyl acetate?
The canonical SMILES for 2-[2-[4-[1-(2-acetyloxyethyl)-6-fluoro-3-(pyrrolidin-2-ylmethyl)indol-2-yl]phenyl]-6-fluoro-3-(pyrrolidin-2-ylmethyl)indol-1-yl]ethyl acetate is CC(=O)OCCn1c(-c2ccc(-c3c(CC4CCCN4)c4ccc(F)cc4n3CCOC(C)=O)cc2)c(CC2CCCN2)c2ccc(F)cc21.
What is the InChIKey of 2-[2-[4-[1-(2-acetyloxyethyl)-6-fluoro-3-(pyrrolidin-2-ylmethyl)indol-2-yl]phenyl]-6-fluoro-3-(pyrrolidin-2-ylmethyl)indol-1-yl]ethyl acetate?
The InChIKey is WOASNCZOXHDELO-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H44F2N4O4/c1-25(47)49-19-17-45-37-21-29(41)11-13-33(37)35(23-31-5-3-15-43-31)39(45)27-7-9-28(10-8-27)40-36(24-32-6-4-16-44-32)34-14-12-30(42)22-38(34)46(40)18-20-50-26(2)48/h7-14,21-22,31-32,43-44H,3-6,15-20,23-24H2,1-2H3.
What are the key properties of 2-[2-[4-[1-(2-acetyloxyethyl)-6-fluoro-3-(pyrrolidin-2-ylmethyl)indol-2-yl]phenyl]-6-fluoro-3-(pyrrolidin-2-ylmethyl)indol-1-yl]ethyl acetate?
2-[2-[4-[1-(2-acetyloxyethyl)-6-fluoro-3-(pyrrolidin-2-ylmethyl)indol-2-yl]phenyl]-6-fluoro-3-(pyrrolidin-2-ylmethyl)indol-1-yl]ethyl acetate has a molecular weight of 682.81 g/mol, XLogP of 6.92, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[1-(2-acetyloxyethyl)-6-fluoro-3-(pyrrolidin-2-ylmethyl)indol-2-yl]phenyl]-6-fluoro-3-(pyrrolidin-2-ylmethyl)indol-1-yl]ethyl acetate is sourced from PubChem (CID 67412844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).