2-[2-(3-methoxy-4-phenylmethoxyphenyl)-4,6-dimethyl-1H-indol-3-yl]acetic acid

C26H25NO4 — CID 4234717

IUPAC2-[2-(3-methoxy-4-phenylmethoxyphenyl)-4,6-dimethyl-1H-indol-3-yl]acetic acid
SMILESCOc1cc(-c2[nH]c3cc(C)cc(C)c3c2CC(=O)O)ccc1OCc1ccccc1
InChIInChI=1S/C26H25NO4/c1-16-11-17(2)25-20(14-24(28)29)26(27-21(25)12-16)19-9-10-22(23(13-19)30-3)31-15-18-7-5-4-6-8-18/h4-13,27H,14-15H2,1-3H3,(H,28,29)
InChIKeyKIQGZKZZYRUGIZ-UHFFFAOYSA-N
MW415.49 g/mol
LogP5.67
Rot. Bonds7

About 2-[2-(3-methoxy-4-phenylmethoxyphenyl)-4,6-dimethyl-1H-indol-3-yl]acetic acid

2-[2-(3-methoxy-4-phenylmethoxyphenyl)-4,6-dimethyl-1H-indol-3-yl]acetic acid (PubChem CID 4234717) has the molecular formula C26H25NO4 and a molecular weight of 415.49 g/mol. Its IUPAC name is 2-[2-(3-methoxy-4-phenylmethoxyphenyl)-4,6-dimethyl-1H-indol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(3-methoxy-4-phenylmethoxyphenyl)-4,6-dimethyl-1H-indol-3-yl]acetic acid
PubChem CID4234717
Molecular FormulaC26H25NO4
Molecular Weight415.49 g/mol
Exact Mass415.18
IUPAC Name2-[2-(3-methoxy-4-phenylmethoxyphenyl)-4,6-dimethyl-1H-indol-3-yl]acetic acid
SMILESCOc1cc(-c2[nH]c3cc(C)cc(C)c3c2CC(=O)O)ccc1OCc1ccccc1
InChIInChI=1S/C26H25NO4/c1-16-11-17(2)25-20(14-24(28)29)26(27-21(25)12-16)19-9-10-22(23(13-19)30-3)31-15-18-7-5-4-6-8-18/h4-13,27H,14-15H2,1-3H3,(H,28,29)
InChIKeyKIQGZKZZYRUGIZ-UHFFFAOYSA-N
XLogP5.67
TPSA71.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.49
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4,6-dichloro-2-(3-methoxy-4-phenylmethoxyphenyl)-1H-indol-3-yl]acetic acid
CID 4015261
2-[4,6-dimethyl-2-(4-methylphenyl)-1H-indol-3-yl]acetic acid
CID 3967838
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-[2-(3,5-dimethoxy-4-phenylmethoxyphenyl)-7-fluoro-1H-indol-3-yl]acetic acid
CID 5236323
2-[3-(4-methoxy-3-phenylmethoxyphenyl)phenyl]acetic acid
CID 22930517
2-[5-chloro-2-(4-ethoxy-3-methoxyphenyl)-1H-indol-3-yl]acetic acid
CID 3944744
2-(3-methoxy-4-phenylmethoxyphenyl)-5,6-dimethyl-1H-benzimidazole
CID 110535216
2-[5-cyclohexyloxy-2-(3-ethoxy-4-phenylmethoxyphenyl)-1H-indol-3-yl]acetic acid
CID 4551548
2-[2-(3,4-dimethoxyphenyl)-7-fluoro-1H-indol-3-yl]acetic acid
CID 4620548
2-[2-(2,3-dichlorophenyl)-4,6-dimethyl-1H-indol-3-yl]acetic acid
CID 3394967
2-[6-chloro-2-(4-ethoxy-3-methoxyphenyl)-7-methyl-1H-indol-3-yl]acetic acid
CID 3375280

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-methoxy-4-phenylmethoxyphenyl)-4,6-dimethyl-1H-indol-3-yl]acetic acid?
The IUPAC name of 2-[2-(3-methoxy-4-phenylmethoxyphenyl)-4,6-dimethyl-1H-indol-3-yl]acetic acid (CID 4234717) is 2-[2-(3-methoxy-4-phenylmethoxyphenyl)-4,6-dimethyl-1H-indol-3-yl]acetic acid.
What is the SMILES notation for 2-[2-(3-methoxy-4-phenylmethoxyphenyl)-4,6-dimethyl-1H-indol-3-yl]acetic acid?
The canonical SMILES for 2-[2-(3-methoxy-4-phenylmethoxyphenyl)-4,6-dimethyl-1H-indol-3-yl]acetic acid is COc1cc(-c2[nH]c3cc(C)cc(C)c3c2CC(=O)O)ccc1OCc1ccccc1.
What is the InChIKey of 2-[2-(3-methoxy-4-phenylmethoxyphenyl)-4,6-dimethyl-1H-indol-3-yl]acetic acid?
The InChIKey is KIQGZKZZYRUGIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25NO4/c1-16-11-17(2)25-20(14-24(28)29)26(27-21(25)12-16)19-9-10-22(23(13-19)30-3)31-15-18-7-5-4-6-8-18/h4-13,27H,14-15H2,1-3H3,(H,28,29).
What are the key properties of 2-[2-(3-methoxy-4-phenylmethoxyphenyl)-4,6-dimethyl-1H-indol-3-yl]acetic acid?
2-[2-(3-methoxy-4-phenylmethoxyphenyl)-4,6-dimethyl-1H-indol-3-yl]acetic acid has a molecular weight of 415.49 g/mol, XLogP of 5.67, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-methoxy-4-phenylmethoxyphenyl)-4,6-dimethyl-1H-indol-3-yl]acetic acid is sourced from PubChem (CID 4234717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).