2-[6-[3-[3-[(4-methylphenyl)methoxy]phenoxy]propoxy]-1H-indol-3-yl]acetic acid

C27H27NO5 — CID 122183544

IUPAC2-[6-[3-[3-[(4-methylphenyl)methoxy]phenoxy]propoxy]-1H-indol-3-yl]acetic acid
SMILESCc1ccc(COc2cccc(OCCCOc3ccc4c(CC(=O)O)c[nH]c4c3)c2)cc1
InChIInChI=1S/C27H27NO5/c1-19-6-8-20(9-7-19)18-33-23-5-2-4-22(15-23)31-12-3-13-32-24-10-11-25-21(14-27(29)30)17-28-26(25)16-24/h2,4-11,15-17,28H,3,12-14,18H2,1H3,(H,29,30)
InChIKeyWONKYBRJOJOBPU-UHFFFAOYSA-N
MW445.52 g/mol
LogP5.53
Rot. Bonds11

About 2-[6-[3-[3-[(4-methylphenyl)methoxy]phenoxy]propoxy]-1H-indol-3-yl]acetic acid

2-[6-[3-[3-[(4-methylphenyl)methoxy]phenoxy]propoxy]-1H-indol-3-yl]acetic acid (PubChem CID 122183544) has the molecular formula C27H27NO5 and a molecular weight of 445.52 g/mol. Its IUPAC name is 2-[6-[3-[3-[(4-methylphenyl)methoxy]phenoxy]propoxy]-1H-indol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[6-[3-[3-[(4-methylphenyl)methoxy]phenoxy]propoxy]-1H-indol-3-yl]acetic acid
PubChem CID122183544
Molecular FormulaC27H27NO5
Molecular Weight445.52 g/mol
Exact Mass445.19
IUPAC Name2-[6-[3-[3-[(4-methylphenyl)methoxy]phenoxy]propoxy]-1H-indol-3-yl]acetic acid
SMILESCc1ccc(COc2cccc(OCCCOc3ccc4c(CC(=O)O)c[nH]c4c3)c2)cc1
InChIInChI=1S/C27H27NO5/c1-19-6-8-20(9-7-19)18-33-23-5-2-4-22(15-23)31-12-3-13-32-24-10-11-25-21(14-27(29)30)17-28-26(25)16-24/h2,4-11,15-17,28H,3,12-14,18H2,1H3,(H,29,30)
InChIKeyWONKYBRJOJOBPU-UHFFFAOYSA-N
XLogP5.53
TPSA80.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.52
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[5-[3-[3-[(4-methylphenyl)methoxy]phenoxy]propoxy]-1H-indol-3-yl]acetate
CID 51038992
3-[(4-methylphenyl)sulfonylmethyl]-6-phenylmethoxy-1H-indole
CID 146164618
2-[1-benzyl-5-[3-[3-[(4-methylphenyl)methoxy]phenoxy]propoxy]indol-3-yl]acetic acid
CID 122183538
2-[4-[(3-ethoxyphenoxy)methyl]phenyl]acetic acid
CID 105344950
methyl (2S)-2-amino-3-(6-phenylmethoxy-1H-indol-3-yl)propanoate
CID 94003873
2-(4-methylphenyl)-1-(3-phenylmethoxyphenyl)ethanone
CID 10543442
methyl 6-phenylmethoxy-1H-indole-3-carboxylate
CID 57455165
methyl 2-[5-[3-(3-phenoxyphenoxy)propoxy]-1H-indol-3-yl]acetate
CID 142737100
4-[[3-[(2S)-2-amino-2-carboxyethyl]-1H-indol-6-yl]oxymethyl]benzoic acid
CID 141111663
tert-butyl N-[2-(6-phenylmethoxy-1H-indol-3-yl)ethyl]carbamate
CID 21071678
azane;2-(6-methyl-1H-indol-3-yl)acetamide;2-(6-methyl-1H-indol-3-yl)acetic acid;hydrate
CID 160800096
6-[[3-[2-(dimethylamino)ethyl]-1H-indol-6-yl]oxy]hexanoic acid
CID 175491937

Frequently Asked Questions

What is the IUPAC name of 2-[6-[3-[3-[(4-methylphenyl)methoxy]phenoxy]propoxy]-1H-indol-3-yl]acetic acid?
The IUPAC name of 2-[6-[3-[3-[(4-methylphenyl)methoxy]phenoxy]propoxy]-1H-indol-3-yl]acetic acid (CID 122183544) is 2-[6-[3-[3-[(4-methylphenyl)methoxy]phenoxy]propoxy]-1H-indol-3-yl]acetic acid.
What is the SMILES notation for 2-[6-[3-[3-[(4-methylphenyl)methoxy]phenoxy]propoxy]-1H-indol-3-yl]acetic acid?
The canonical SMILES for 2-[6-[3-[3-[(4-methylphenyl)methoxy]phenoxy]propoxy]-1H-indol-3-yl]acetic acid is Cc1ccc(COc2cccc(OCCCOc3ccc4c(CC(=O)O)c[nH]c4c3)c2)cc1.
What is the InChIKey of 2-[6-[3-[3-[(4-methylphenyl)methoxy]phenoxy]propoxy]-1H-indol-3-yl]acetic acid?
The InChIKey is WONKYBRJOJOBPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27NO5/c1-19-6-8-20(9-7-19)18-33-23-5-2-4-22(15-23)31-12-3-13-32-24-10-11-25-21(14-27(29)30)17-28-26(25)16-24/h2,4-11,15-17,28H,3,12-14,18H2,1H3,(H,29,30).
What are the key properties of 2-[6-[3-[3-[(4-methylphenyl)methoxy]phenoxy]propoxy]-1H-indol-3-yl]acetic acid?
2-[6-[3-[3-[(4-methylphenyl)methoxy]phenoxy]propoxy]-1H-indol-3-yl]acetic acid has a molecular weight of 445.52 g/mol, XLogP of 5.53, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[3-[3-[(4-methylphenyl)methoxy]phenoxy]propoxy]-1H-indol-3-yl]acetic acid is sourced from PubChem (CID 122183544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).