2-[2-[2-(4-phenoxy-3-propylphenoxy)ethyl]-1H-indol-5-yl]acetic acid

C27H27NO4 — CID 18672485

IUPAC2-[2-[2-(4-phenoxy-3-propylphenoxy)ethyl]-1H-indol-5-yl]acetic acid
SMILESCCCc1cc(OCCc2cc3cc(CC(=O)O)ccc3[nH]2)ccc1Oc1ccccc1
InChIInChI=1S/C27H27NO4/c1-2-6-20-18-24(10-12-26(20)32-23-7-4-3-5-8-23)31-14-13-22-17-21-15-19(16-27(29)30)9-11-25(21)28-22/h3-5,7-12,15,17-18,28H,2,6,13-14,16H2,1H3,(H,29,30)
InChIKeyCRJAHIFXQFGXHI-UHFFFAOYSA-N
MW429.52 g/mol
LogP6.16
Rot. Bonds10

About 2-[2-[2-(4-phenoxy-3-propylphenoxy)ethyl]-1H-indol-5-yl]acetic acid

2-[2-[2-(4-phenoxy-3-propylphenoxy)ethyl]-1H-indol-5-yl]acetic acid (PubChem CID 18672485) has the molecular formula C27H27NO4 and a molecular weight of 429.52 g/mol. Its IUPAC name is 2-[2-[2-(4-phenoxy-3-propylphenoxy)ethyl]-1H-indol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[2-(4-phenoxy-3-propylphenoxy)ethyl]-1H-indol-5-yl]acetic acid
PubChem CID18672485
Molecular FormulaC27H27NO4
Molecular Weight429.52 g/mol
Exact Mass429.19
IUPAC Name2-[2-[2-(4-phenoxy-3-propylphenoxy)ethyl]-1H-indol-5-yl]acetic acid
SMILESCCCc1cc(OCCc2cc3cc(CC(=O)O)ccc3[nH]2)ccc1Oc1ccccc1
InChIInChI=1S/C27H27NO4/c1-2-6-20-18-24(10-12-26(20)32-23-7-4-3-5-8-23)31-14-13-22-17-21-15-19(16-27(29)30)9-11-25(21)28-22/h3-5,7-12,15,17-18,28H,2,6,13-14,16H2,1H3,(H,29,30)
InChIKeyCRJAHIFXQFGXHI-UHFFFAOYSA-N
XLogP6.16
TPSA71.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.52
LogP ≤ 56.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-[2-[4-(4-phenylmethoxyphenoxy)-2-propylphenoxy]ethyl]-1H-indol-5-yl]acetic acid
CID 15485750
2-[2-[2-[4-(4-phenylmethoxyphenoxy)-2-propylphenoxy]ethyl]-1H-indol-5-yl]ethane-1,1-diol
CID 54369711
4-[4-[2-[5-(2-methylperoxyethyl)-1H-indol-2-yl]ethoxy]-3-propylphenoxy]phenol
CID 54435635
2-[2-[2-[4-[1-(4-hydroxyphenoxy)propan-2-yl]phenoxy]ethyl]-1H-indol-5-yl]acetic acid
CID 54018110
2-[2-[2-[2-(7-nitroso-4-oxooctan-3-yl)phenoxy]ethyl]-1H-indol-5-yl]acetic acid
CID 54075816
methyl 2-[3-[3-(4-phenoxy-2-propylphenoxy)propoxy]phenyl]acetate
CID 22459062
methyl 2-[3-[4-[4-(4-methoxyphenoxy)-2-propylphenoxy]butoxy]phenyl]acetate
CID 22458910
2-(3-octoxyphenyl)acetic acid
CID 11975056
ethyl 3-(5-phenylmethoxy-1H-indol-2-yl)propanoate
CID 67870554
1-[4-(2-phenoxyethoxy)-3-propylphenyl]ethanone
CID 126558424
2-[6-[6-(3,4-dihydroxyphenyl)hexoxy]naphthalen-2-yl]acetic acid;methane
CID 23045789
ethanol;2-(1H-indol-2-yl)acetic acid
CID 157082351

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(4-phenoxy-3-propylphenoxy)ethyl]-1H-indol-5-yl]acetic acid?
The IUPAC name of 2-[2-[2-(4-phenoxy-3-propylphenoxy)ethyl]-1H-indol-5-yl]acetic acid (CID 18672485) is 2-[2-[2-(4-phenoxy-3-propylphenoxy)ethyl]-1H-indol-5-yl]acetic acid.
What is the SMILES notation for 2-[2-[2-(4-phenoxy-3-propylphenoxy)ethyl]-1H-indol-5-yl]acetic acid?
The canonical SMILES for 2-[2-[2-(4-phenoxy-3-propylphenoxy)ethyl]-1H-indol-5-yl]acetic acid is CCCc1cc(OCCc2cc3cc(CC(=O)O)ccc3[nH]2)ccc1Oc1ccccc1.
What is the InChIKey of 2-[2-[2-(4-phenoxy-3-propylphenoxy)ethyl]-1H-indol-5-yl]acetic acid?
The InChIKey is CRJAHIFXQFGXHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27NO4/c1-2-6-20-18-24(10-12-26(20)32-23-7-4-3-5-8-23)31-14-13-22-17-21-15-19(16-27(29)30)9-11-25(21)28-22/h3-5,7-12,15,17-18,28H,2,6,13-14,16H2,1H3,(H,29,30).
What are the key properties of 2-[2-[2-(4-phenoxy-3-propylphenoxy)ethyl]-1H-indol-5-yl]acetic acid?
2-[2-[2-(4-phenoxy-3-propylphenoxy)ethyl]-1H-indol-5-yl]acetic acid has a molecular weight of 429.52 g/mol, XLogP of 6.16, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(4-phenoxy-3-propylphenoxy)ethyl]-1H-indol-5-yl]acetic acid is sourced from PubChem (CID 18672485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).