2-[3-chloro-4-[4-[[6-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]methoxy]phenyl]phenyl]acetic acid

C28H25ClFNO5 — CID 11999572

IUPAC2-[3-chloro-4-[4-[[6-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]methoxy]phenyl]phenyl]acetic acid
SMILESCC(C)(C)OC(=O)n1c(COc2ccc(-c3ccc(CC(=O)O)cc3Cl)cc2)cc2ccc(F)cc21
InChIInChI=1S/C28H25ClFNO5/c1-28(2,3)36-27(34)31-21(14-19-5-8-20(30)15-25(19)31)16-35-22-9-6-18(7-10-22)23-11-4-17(12-24(23)29)13-26(32)33/h4-12,14-15H,13,16H2,1-3H3,(H,32,33)
InChIKeyIGPHLVYMWPPKPD-UHFFFAOYSA-N
MW509.96 g/mol
LogP7.09
Rot. Bonds6

About 2-[3-chloro-4-[4-[[6-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]methoxy]phenyl]phenyl]acetic acid

2-[3-chloro-4-[4-[[6-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]methoxy]phenyl]phenyl]acetic acid (PubChem CID 11999572) has the molecular formula C28H25ClFNO5 and a molecular weight of 509.96 g/mol. Its IUPAC name is 2-[3-chloro-4-[4-[[6-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]methoxy]phenyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-chloro-4-[4-[[6-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]methoxy]phenyl]phenyl]acetic acid
PubChem CID11999572
Molecular FormulaC28H25ClFNO5
Molecular Weight509.96 g/mol
Exact Mass509.14
IUPAC Name2-[3-chloro-4-[4-[[6-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]methoxy]phenyl]phenyl]acetic acid
SMILESCC(C)(C)OC(=O)n1c(COc2ccc(-c3ccc(CC(=O)O)cc3Cl)cc2)cc2ccc(F)cc21
InChIInChI=1S/C28H25ClFNO5/c1-28(2,3)36-27(34)31-21(14-19-5-8-20(30)15-25(19)31)16-35-22-9-6-18(7-10-22)23-11-4-17(12-24(23)29)13-26(32)33/h4-12,14-15H,13,16H2,1-3H3,(H,32,33)
InChIKeyIGPHLVYMWPPKPD-UHFFFAOYSA-N
XLogP7.09
TPSA77.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.96
LogP ≤ 57.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-4-[4-[[6-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]methoxy]phenyl]phenyl]acetic acid?
The IUPAC name of 2-[3-chloro-4-[4-[[6-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]methoxy]phenyl]phenyl]acetic acid (CID 11999572) is 2-[3-chloro-4-[4-[[6-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]methoxy]phenyl]phenyl]acetic acid.
What is the SMILES notation for 2-[3-chloro-4-[4-[[6-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]methoxy]phenyl]phenyl]acetic acid?
The canonical SMILES for 2-[3-chloro-4-[4-[[6-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]methoxy]phenyl]phenyl]acetic acid is CC(C)(C)OC(=O)n1c(COc2ccc(-c3ccc(CC(=O)O)cc3Cl)cc2)cc2ccc(F)cc21.
What is the InChIKey of 2-[3-chloro-4-[4-[[6-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]methoxy]phenyl]phenyl]acetic acid?
The InChIKey is IGPHLVYMWPPKPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClFNO5/c1-28(2,3)36-27(34)31-21(14-19-5-8-20(30)15-25(19)31)16-35-22-9-6-18(7-10-22)23-11-4-17(12-24(23)29)13-26(32)33/h4-12,14-15H,13,16H2,1-3H3,(H,32,33).
What are the key properties of 2-[3-chloro-4-[4-[[6-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]methoxy]phenyl]phenyl]acetic acid?
2-[3-chloro-4-[4-[[6-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]methoxy]phenyl]phenyl]acetic acid has a molecular weight of 509.96 g/mol, XLogP of 7.09, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-4-[4-[[6-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]methoxy]phenyl]phenyl]acetic acid is sourced from PubChem (CID 11999572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).