2-[7-methyl-2-(2,3,4-trimethoxyphenyl)-1H-indol-3-yl]acetic acid

C20H21NO5 — CID 3977556

IUPAC2-[7-methyl-2-(2,3,4-trimethoxyphenyl)-1H-indol-3-yl]acetic acid
SMILESCOc1ccc(-c2[nH]c3c(C)cccc3c2CC(=O)O)c(OC)c1OC
InChIInChI=1S/C20H21NO5/c1-11-6-5-7-12-14(10-16(22)23)18(21-17(11)12)13-8-9-15(24-2)20(26-4)19(13)25-3/h5-9,21H,10H2,1-4H3,(H,22,23)
InChIKeyMTZHGUFXQBZEBB-UHFFFAOYSA-N
MW355.39 g/mol
LogP3.80
Rot. Bonds6

About 2-[7-methyl-2-(2,3,4-trimethoxyphenyl)-1H-indol-3-yl]acetic acid

2-[7-methyl-2-(2,3,4-trimethoxyphenyl)-1H-indol-3-yl]acetic acid (PubChem CID 3977556) has the molecular formula C20H21NO5 and a molecular weight of 355.39 g/mol. Its IUPAC name is 2-[7-methyl-2-(2,3,4-trimethoxyphenyl)-1H-indol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[7-methyl-2-(2,3,4-trimethoxyphenyl)-1H-indol-3-yl]acetic acid
PubChem CID3977556
Molecular FormulaC20H21NO5
Molecular Weight355.39 g/mol
Exact Mass355.14
IUPAC Name2-[7-methyl-2-(2,3,4-trimethoxyphenyl)-1H-indol-3-yl]acetic acid
SMILESCOc1ccc(-c2[nH]c3c(C)cccc3c2CC(=O)O)c(OC)c1OC
InChIInChI=1S/C20H21NO5/c1-11-6-5-7-12-14(10-16(22)23)18(21-17(11)12)13-8-9-15(24-2)20(26-4)19(13)25-3/h5-9,21H,10H2,1-4H3,(H,22,23)
InChIKeyMTZHGUFXQBZEBB-UHFFFAOYSA-N
XLogP3.80
TPSA80.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[6-chloro-7-methyl-2-(2,3,4-trimethoxyphenyl)-1H-indol-3-yl]acetic acid
CID 3521189
4-[2-(2,3-dimethoxyphenyl)-7-methyl-1H-indol-3-yl]butan-1-amine
CID 4214505
2-[2-(2,5-dimethoxyphenyl)-7-fluoro-1H-indol-3-yl]acetic acid
CID 4021038
2-[2-(4-ethoxyphenyl)-7-methyl-1H-indol-3-yl]acetic acid
CID 4280037
2-[5-chloro-2-(2,3-dimethoxyphenyl)-1H-indol-3-yl]acetic acid
CID 3275365
2-[2-(5-fluoro-2-methoxyphenyl)-5,7-dimethyl-1H-indol-3-yl]acetic acid
CID 4009632
2-[2-(2,5-dimethoxyphenyl)-7-propan-2-yl-1H-indol-3-yl]acetic acid
CID 4262212
2-[5,7-dimethyl-2-(2,4,5-trimethoxyphenyl)-1H-indol-3-yl]acetic acid
CID 3350180
2-[2-(5-chloro-2-methoxyphenyl)-6,7-dimethyl-1H-indol-3-yl]acetic acid
CID 3378877
2-[2-(2-bromo-4,5-dimethoxyphenyl)-7-chloro-1H-indol-3-yl]acetic acid
CID 5132474
2-[4,7-dimethyl-2-(3,4,5-trimethoxyphenyl)-1H-indol-3-yl]acetic acid
CID 3528204
2-[2-(3,4-dimethoxyphenyl)-7-fluoro-1H-indol-3-yl]acetic acid
CID 4620548

Frequently Asked Questions

What is the IUPAC name of 2-[7-methyl-2-(2,3,4-trimethoxyphenyl)-1H-indol-3-yl]acetic acid?
The IUPAC name of 2-[7-methyl-2-(2,3,4-trimethoxyphenyl)-1H-indol-3-yl]acetic acid (CID 3977556) is 2-[7-methyl-2-(2,3,4-trimethoxyphenyl)-1H-indol-3-yl]acetic acid.
What is the SMILES notation for 2-[7-methyl-2-(2,3,4-trimethoxyphenyl)-1H-indol-3-yl]acetic acid?
The canonical SMILES for 2-[7-methyl-2-(2,3,4-trimethoxyphenyl)-1H-indol-3-yl]acetic acid is COc1ccc(-c2[nH]c3c(C)cccc3c2CC(=O)O)c(OC)c1OC.
What is the InChIKey of 2-[7-methyl-2-(2,3,4-trimethoxyphenyl)-1H-indol-3-yl]acetic acid?
The InChIKey is MTZHGUFXQBZEBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO5/c1-11-6-5-7-12-14(10-16(22)23)18(21-17(11)12)13-8-9-15(24-2)20(26-4)19(13)25-3/h5-9,21H,10H2,1-4H3,(H,22,23).
What are the key properties of 2-[7-methyl-2-(2,3,4-trimethoxyphenyl)-1H-indol-3-yl]acetic acid?
2-[7-methyl-2-(2,3,4-trimethoxyphenyl)-1H-indol-3-yl]acetic acid has a molecular weight of 355.39 g/mol, XLogP of 3.80, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-methyl-2-(2,3,4-trimethoxyphenyl)-1H-indol-3-yl]acetic acid is sourced from PubChem (CID 3977556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).