2-[2-[2-[4-[1-(4-hydroxyphenoxy)propan-2-yl]phenoxy]ethyl]-1H-indol-5-yl]acetic acid

C27H27NO5 — CID 54018110

IUPAC2-[2-[2-[4-[1-(4-hydroxyphenoxy)propan-2-yl]phenoxy]ethyl]-1H-indol-5-yl]acetic acid
SMILESCC(COc1ccc(O)cc1)c1ccc(OCCc2cc3cc(CC(=O)O)ccc3[nH]2)cc1
InChIInChI=1S/C27H27NO5/c1-18(17-33-25-9-5-23(29)6-10-25)20-3-7-24(8-4-20)32-13-12-22-16-21-14-19(15-27(30)31)2-11-26(21)28-22/h2-11,14,16,18,28-29H,12-13,15,17H2,1H3,(H,30,31)
InChIKeyKXABTEOUGMAKOI-UHFFFAOYSA-N
MW445.52 g/mol
LogP5.30
Rot. Bonds10

About 2-[2-[2-[4-[1-(4-hydroxyphenoxy)propan-2-yl]phenoxy]ethyl]-1H-indol-5-yl]acetic acid

2-[2-[2-[4-[1-(4-hydroxyphenoxy)propan-2-yl]phenoxy]ethyl]-1H-indol-5-yl]acetic acid (PubChem CID 54018110) has the molecular formula C27H27NO5 and a molecular weight of 445.52 g/mol. Its IUPAC name is 2-[2-[2-[4-[1-(4-hydroxyphenoxy)propan-2-yl]phenoxy]ethyl]-1H-indol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[2-[4-[1-(4-hydroxyphenoxy)propan-2-yl]phenoxy]ethyl]-1H-indol-5-yl]acetic acid
PubChem CID54018110
Molecular FormulaC27H27NO5
Molecular Weight445.52 g/mol
Exact Mass445.19
IUPAC Name2-[2-[2-[4-[1-(4-hydroxyphenoxy)propan-2-yl]phenoxy]ethyl]-1H-indol-5-yl]acetic acid
SMILESCC(COc1ccc(O)cc1)c1ccc(OCCc2cc3cc(CC(=O)O)ccc3[nH]2)cc1
InChIInChI=1S/C27H27NO5/c1-18(17-33-25-9-5-23(29)6-10-25)20-3-7-24(8-4-20)32-13-12-22-16-21-14-19(15-27(30)31)2-11-26(21)28-22/h2-11,14,16,18,28-29H,12-13,15,17H2,1H3,(H,30,31)
InChIKeyKXABTEOUGMAKOI-UHFFFAOYSA-N
XLogP5.30
TPSA91.78 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.52
LogP ≤ 55.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[4-[1-(4-hydroxyphenoxy)propan-2-yl]phenoxy]ethyl]-1H-indol-5-yl]acetic acid?
The IUPAC name of 2-[2-[2-[4-[1-(4-hydroxyphenoxy)propan-2-yl]phenoxy]ethyl]-1H-indol-5-yl]acetic acid (CID 54018110) is 2-[2-[2-[4-[1-(4-hydroxyphenoxy)propan-2-yl]phenoxy]ethyl]-1H-indol-5-yl]acetic acid.
What is the SMILES notation for 2-[2-[2-[4-[1-(4-hydroxyphenoxy)propan-2-yl]phenoxy]ethyl]-1H-indol-5-yl]acetic acid?
The canonical SMILES for 2-[2-[2-[4-[1-(4-hydroxyphenoxy)propan-2-yl]phenoxy]ethyl]-1H-indol-5-yl]acetic acid is CC(COc1ccc(O)cc1)c1ccc(OCCc2cc3cc(CC(=O)O)ccc3[nH]2)cc1.
What is the InChIKey of 2-[2-[2-[4-[1-(4-hydroxyphenoxy)propan-2-yl]phenoxy]ethyl]-1H-indol-5-yl]acetic acid?
The InChIKey is KXABTEOUGMAKOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27NO5/c1-18(17-33-25-9-5-23(29)6-10-25)20-3-7-24(8-4-20)32-13-12-22-16-21-14-19(15-27(30)31)2-11-26(21)28-22/h2-11,14,16,18,28-29H,12-13,15,17H2,1H3,(H,30,31).
What are the key properties of 2-[2-[2-[4-[1-(4-hydroxyphenoxy)propan-2-yl]phenoxy]ethyl]-1H-indol-5-yl]acetic acid?
2-[2-[2-[4-[1-(4-hydroxyphenoxy)propan-2-yl]phenoxy]ethyl]-1H-indol-5-yl]acetic acid has a molecular weight of 445.52 g/mol, XLogP of 5.30, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[4-[1-(4-hydroxyphenoxy)propan-2-yl]phenoxy]ethyl]-1H-indol-5-yl]acetic acid is sourced from PubChem (CID 54018110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).