2-[5-cyclohexyloxy-2-(3-ethoxy-4-phenylmethoxyphenyl)-1H-indol-3-yl]acetic acid

C31H33NO5 — CID 4551548

IUPAC2-[5-cyclohexyloxy-2-(3-ethoxy-4-phenylmethoxyphenyl)-1H-indol-3-yl]acetic acid
SMILESCCOc1cc(-c2[nH]c3ccc(OC4CCCCC4)cc3c2CC(=O)O)ccc1OCc1ccccc1
InChIInChI=1S/C31H33NO5/c1-2-35-29-17-22(13-16-28(29)36-20-21-9-5-3-6-10-21)31-26(19-30(33)34)25-18-24(14-15-27(25)32-31)37-23-11-7-4-8-12-23/h3,5-6,9-10,13-18,23,32H,2,4,7-8,11-12,19-20H2,1H3,(H,33,34)
InChIKeyBKZYHIZDQXEXNI-UHFFFAOYSA-N
MW499.61 g/mol
LogP7.15
Rot. Bonds10

About 2-[5-cyclohexyloxy-2-(3-ethoxy-4-phenylmethoxyphenyl)-1H-indol-3-yl]acetic acid

2-[5-cyclohexyloxy-2-(3-ethoxy-4-phenylmethoxyphenyl)-1H-indol-3-yl]acetic acid (PubChem CID 4551548) has the molecular formula C31H33NO5 and a molecular weight of 499.61 g/mol. Its IUPAC name is 2-[5-cyclohexyloxy-2-(3-ethoxy-4-phenylmethoxyphenyl)-1H-indol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[5-cyclohexyloxy-2-(3-ethoxy-4-phenylmethoxyphenyl)-1H-indol-3-yl]acetic acid
PubChem CID4551548
Molecular FormulaC31H33NO5
Molecular Weight499.61 g/mol
Exact Mass499.24
IUPAC Name2-[5-cyclohexyloxy-2-(3-ethoxy-4-phenylmethoxyphenyl)-1H-indol-3-yl]acetic acid
SMILESCCOc1cc(-c2[nH]c3ccc(OC4CCCCC4)cc3c2CC(=O)O)ccc1OCc1ccccc1
InChIInChI=1S/C31H33NO5/c1-2-35-29-17-22(13-16-28(29)36-20-21-9-5-3-6-10-21)31-26(19-30(33)34)25-18-24(14-15-27(25)32-31)37-23-11-7-4-8-12-23/h3,5-6,9-10,13-18,23,32H,2,4,7-8,11-12,19-20H2,1H3,(H,33,34)
InChIKeyBKZYHIZDQXEXNI-UHFFFAOYSA-N
XLogP7.15
TPSA80.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.61
LogP ≤ 57.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(3,4-diethoxyphenyl)-5-ethoxy-1H-indol-3-yl]acetic acid
CID 3921291
2-[5-cyclohexyloxy-2-(4-ethylphenyl)-1H-indol-3-yl]acetic acid
CID 5043240
2-[2-(3-methoxy-4-phenylmethoxyphenyl)-5-(trifluoromethoxy)-1H-indol-3-yl]acetic acid
CID 5178420
2-[2-(3-ethoxy-4-phenylmethoxyphenyl)-7-fluoro-1H-indol-3-yl]acetic acid
CID 4690514
2-(5-cyclohexyloxy-2-naphthalen-1-yl-1H-indol-3-yl)acetic acid
CID 3386582
2-[5-ethoxy-2-(4-phenylphenyl)-1H-indol-3-yl]acetic acid
CID 3916073
2-[2-(3-ethoxy-4-methoxyphenyl)-5-ethyl-1H-indol-3-yl]acetic acid
CID 4545229
2-[5-cyclohexyloxy-2-[2-(trifluoromethyl)phenyl]-1H-indol-3-yl]acetic acid
CID 3906528
2-[2-(5-bromo-2-methoxyphenyl)-5-cyclohexyloxy-1H-indol-3-yl]acetic acid
CID 3894141
2-[5-chloro-2-(4-ethoxy-3-methoxyphenyl)-1H-indol-3-yl]acetic acid
CID 3944744
2-[2-(3-ethoxy-4-methoxyphenyl)-5-fluoro-1H-indol-3-yl]acetic acid
CID 3572668
2-[5-ethoxy-2-(2-ethoxyphenyl)-1H-indol-3-yl]acetic acid
CID 4004569

Frequently Asked Questions

What is the IUPAC name of 2-[5-cyclohexyloxy-2-(3-ethoxy-4-phenylmethoxyphenyl)-1H-indol-3-yl]acetic acid?
The IUPAC name of 2-[5-cyclohexyloxy-2-(3-ethoxy-4-phenylmethoxyphenyl)-1H-indol-3-yl]acetic acid (CID 4551548) is 2-[5-cyclohexyloxy-2-(3-ethoxy-4-phenylmethoxyphenyl)-1H-indol-3-yl]acetic acid.
What is the SMILES notation for 2-[5-cyclohexyloxy-2-(3-ethoxy-4-phenylmethoxyphenyl)-1H-indol-3-yl]acetic acid?
The canonical SMILES for 2-[5-cyclohexyloxy-2-(3-ethoxy-4-phenylmethoxyphenyl)-1H-indol-3-yl]acetic acid is CCOc1cc(-c2[nH]c3ccc(OC4CCCCC4)cc3c2CC(=O)O)ccc1OCc1ccccc1.
What is the InChIKey of 2-[5-cyclohexyloxy-2-(3-ethoxy-4-phenylmethoxyphenyl)-1H-indol-3-yl]acetic acid?
The InChIKey is BKZYHIZDQXEXNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33NO5/c1-2-35-29-17-22(13-16-28(29)36-20-21-9-5-3-6-10-21)31-26(19-30(33)34)25-18-24(14-15-27(25)32-31)37-23-11-7-4-8-12-23/h3,5-6,9-10,13-18,23,32H,2,4,7-8,11-12,19-20H2,1H3,(H,33,34).
What are the key properties of 2-[5-cyclohexyloxy-2-(3-ethoxy-4-phenylmethoxyphenyl)-1H-indol-3-yl]acetic acid?
2-[5-cyclohexyloxy-2-(3-ethoxy-4-phenylmethoxyphenyl)-1H-indol-3-yl]acetic acid has a molecular weight of 499.61 g/mol, XLogP of 7.15, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-cyclohexyloxy-2-(3-ethoxy-4-phenylmethoxyphenyl)-1H-indol-3-yl]acetic acid is sourced from PubChem (CID 4551548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).