2-[2-(3,5-dimethoxy-4-phenylmethoxyphenyl)-7-fluoro-1H-indol-3-yl]acetic acid

C25H22FNO5 — CID 5236323

IUPAC2-[2-(3,5-dimethoxy-4-phenylmethoxyphenyl)-7-fluoro-1H-indol-3-yl]acetic acid
SMILESCOc1cc(-c2[nH]c3c(F)cccc3c2CC(=O)O)cc(OC)c1OCc1ccccc1
InChIInChI=1S/C25H22FNO5/c1-30-20-11-16(12-21(31-2)25(20)32-14-15-7-4-3-5-8-15)23-18(13-22(28)29)17-9-6-10-19(26)24(17)27-23/h3-12,27H,13-14H2,1-2H3,(H,28,29)
InChIKeyDQNIHBFFOIQLFM-UHFFFAOYSA-N
MW435.45 g/mol
LogP5.20
Rot. Bonds8

About 2-[2-(3,5-dimethoxy-4-phenylmethoxyphenyl)-7-fluoro-1H-indol-3-yl]acetic acid

2-[2-(3,5-dimethoxy-4-phenylmethoxyphenyl)-7-fluoro-1H-indol-3-yl]acetic acid (PubChem CID 5236323) has the molecular formula C25H22FNO5 and a molecular weight of 435.45 g/mol. Its IUPAC name is 2-[2-(3,5-dimethoxy-4-phenylmethoxyphenyl)-7-fluoro-1H-indol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(3,5-dimethoxy-4-phenylmethoxyphenyl)-7-fluoro-1H-indol-3-yl]acetic acid
PubChem CID5236323
Molecular FormulaC25H22FNO5
Molecular Weight435.45 g/mol
Exact Mass435.15
IUPAC Name2-[2-(3,5-dimethoxy-4-phenylmethoxyphenyl)-7-fluoro-1H-indol-3-yl]acetic acid
SMILESCOc1cc(-c2[nH]c3c(F)cccc3c2CC(=O)O)cc(OC)c1OCc1ccccc1
InChIInChI=1S/C25H22FNO5/c1-30-20-11-16(12-21(31-2)25(20)32-14-15-7-4-3-5-8-15)23-18(13-22(28)29)17-9-6-10-19(26)24(17)27-23/h3-12,27H,13-14H2,1-2H3,(H,28,29)
InChIKeyDQNIHBFFOIQLFM-UHFFFAOYSA-N
XLogP5.20
TPSA80.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.45
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(3-ethoxy-4-phenylmethoxyphenyl)-7-fluoro-1H-indol-3-yl]acetic acid
CID 4690514
2-[2-(3,4-dimethoxyphenyl)-7-fluoro-1H-indol-3-yl]acetic acid
CID 4620548
2-[2-(2,5-dimethoxyphenyl)-7-fluoro-1H-indol-3-yl]acetic acid
CID 4021038
2-[7-fluoro-2-(3-phenoxyphenyl)-1H-indol-3-yl]acetic acid
CID 5030612
2-[4,7-dimethyl-2-(3,4,5-trimethoxyphenyl)-1H-indol-3-yl]acetic acid
CID 3528204
2-[2-(3-methoxy-4-phenylmethoxyphenyl)-5-(trifluoromethoxy)-1H-indol-3-yl]acetic acid
CID 5178420
2-[4,6-dichloro-2-(3-methoxy-4-phenylmethoxyphenyl)-1H-indol-3-yl]acetic acid
CID 4015261
2-[2-(3-methoxy-4-phenylmethoxyphenyl)-4,6-dimethyl-1H-indol-3-yl]acetic acid
CID 4234717
2-[2-(3-fluoro-4-methoxyphenyl)-6,7-dimethyl-1H-indol-3-yl]acetic acid
CID 3963041
2-[3-(4-methoxy-3-phenylmethoxyphenyl)phenyl]acetic acid
CID 22930517
N-(2-aminoethyl)-3,5-dimethoxy-4-phenylmethoxybenzamide
CID 119384512
2-[2-(3,4-diethoxyphenyl)-7-propan-2-yl-1H-indol-3-yl]acetic acid
CID 3258006

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,5-dimethoxy-4-phenylmethoxyphenyl)-7-fluoro-1H-indol-3-yl]acetic acid?
The IUPAC name of 2-[2-(3,5-dimethoxy-4-phenylmethoxyphenyl)-7-fluoro-1H-indol-3-yl]acetic acid (CID 5236323) is 2-[2-(3,5-dimethoxy-4-phenylmethoxyphenyl)-7-fluoro-1H-indol-3-yl]acetic acid.
What is the SMILES notation for 2-[2-(3,5-dimethoxy-4-phenylmethoxyphenyl)-7-fluoro-1H-indol-3-yl]acetic acid?
The canonical SMILES for 2-[2-(3,5-dimethoxy-4-phenylmethoxyphenyl)-7-fluoro-1H-indol-3-yl]acetic acid is COc1cc(-c2[nH]c3c(F)cccc3c2CC(=O)O)cc(OC)c1OCc1ccccc1.
What is the InChIKey of 2-[2-(3,5-dimethoxy-4-phenylmethoxyphenyl)-7-fluoro-1H-indol-3-yl]acetic acid?
The InChIKey is DQNIHBFFOIQLFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FNO5/c1-30-20-11-16(12-21(31-2)25(20)32-14-15-7-4-3-5-8-15)23-18(13-22(28)29)17-9-6-10-19(26)24(17)27-23/h3-12,27H,13-14H2,1-2H3,(H,28,29).
What are the key properties of 2-[2-(3,5-dimethoxy-4-phenylmethoxyphenyl)-7-fluoro-1H-indol-3-yl]acetic acid?
2-[2-(3,5-dimethoxy-4-phenylmethoxyphenyl)-7-fluoro-1H-indol-3-yl]acetic acid has a molecular weight of 435.45 g/mol, XLogP of 5.20, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,5-dimethoxy-4-phenylmethoxyphenyl)-7-fluoro-1H-indol-3-yl]acetic acid is sourced from PubChem (CID 5236323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).