2-[4,7-dimethyl-2-(3,4,5-trimethoxyphenyl)-1H-indol-3-yl]acetic acid

C21H23NO5 — CID 3528204

IUPAC2-[4,7-dimethyl-2-(3,4,5-trimethoxyphenyl)-1H-indol-3-yl]acetic acid
SMILESCOc1cc(-c2[nH]c3c(C)ccc(C)c3c2CC(=O)O)cc(OC)c1OC
InChIInChI=1S/C21H23NO5/c1-11-6-7-12(2)19-18(11)14(10-17(23)24)20(22-19)13-8-15(25-3)21(27-5)16(9-13)26-4/h6-9,22H,10H2,1-5H3,(H,23,24)
InChIKeyQABSNKFJMYMQRY-UHFFFAOYSA-N
MW369.42 g/mol
LogP4.10
Rot. Bonds6

About 2-[4,7-dimethyl-2-(3,4,5-trimethoxyphenyl)-1H-indol-3-yl]acetic acid

2-[4,7-dimethyl-2-(3,4,5-trimethoxyphenyl)-1H-indol-3-yl]acetic acid (PubChem CID 3528204) has the molecular formula C21H23NO5 and a molecular weight of 369.42 g/mol. Its IUPAC name is 2-[4,7-dimethyl-2-(3,4,5-trimethoxyphenyl)-1H-indol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4,7-dimethyl-2-(3,4,5-trimethoxyphenyl)-1H-indol-3-yl]acetic acid
PubChem CID3528204
Molecular FormulaC21H23NO5
Molecular Weight369.42 g/mol
Exact Mass369.16
IUPAC Name2-[4,7-dimethyl-2-(3,4,5-trimethoxyphenyl)-1H-indol-3-yl]acetic acid
SMILESCOc1cc(-c2[nH]c3c(C)ccc(C)c3c2CC(=O)O)cc(OC)c1OC
InChIInChI=1S/C21H23NO5/c1-11-6-7-12(2)19-18(11)14(10-17(23)24)20(22-19)13-8-15(25-3)21(27-5)16(9-13)26-4/h6-9,22H,10H2,1-5H3,(H,23,24)
InChIKeyQABSNKFJMYMQRY-UHFFFAOYSA-N
XLogP4.10
TPSA80.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4,7-dimethyl-2-(3-methylphenyl)-1H-indol-3-yl]acetic acid
CID 3667771
2-[2-(3-bromophenyl)-4,7-dimethyl-1H-indol-3-yl]acetic acid
CID 4993473
2-[2-(3-fluoro-4-methoxyphenyl)-6,7-dimethyl-1H-indol-3-yl]acetic acid
CID 3963041
2-[2-(1,3-benzodioxol-5-yl)-4,7-dimethyl-1H-indol-3-yl]acetic acid
CID 3924560
2-[2-(3-ethoxy-4-methoxyphenyl)-6,7-dimethyl-1H-indol-3-yl]acetic acid
CID 3919080
2-[2-(3,5-dimethoxy-4-phenylmethoxyphenyl)-7-fluoro-1H-indol-3-yl]acetic acid
CID 5236323
2-[2-(3,4-dimethoxyphenyl)-7-fluoro-1H-indol-3-yl]acetic acid
CID 4620548
2-[4-chloro-2-(3,4-dichlorophenyl)-7-methyl-1H-indol-3-yl]acetic acid
CID 5207685
2-[5-methoxy-7-methyl-2-(4-methylphenyl)-1H-indol-3-yl]acetic acid
CID 5207147
2-[2-(3-ethoxy-4-methoxyphenyl)-5-methoxy-7-methyl-1H-indol-3-yl]acetic acid
CID 3452357
2-[7-methyl-2-(2,3,4-trimethoxyphenyl)-1H-indol-3-yl]acetic acid
CID 3977556
2-[2-(2-bromophenyl)-4,7-dimethyl-1H-indol-3-yl]acetic acid
CID 3448153

Frequently Asked Questions

What is the IUPAC name of 2-[4,7-dimethyl-2-(3,4,5-trimethoxyphenyl)-1H-indol-3-yl]acetic acid?
The IUPAC name of 2-[4,7-dimethyl-2-(3,4,5-trimethoxyphenyl)-1H-indol-3-yl]acetic acid (CID 3528204) is 2-[4,7-dimethyl-2-(3,4,5-trimethoxyphenyl)-1H-indol-3-yl]acetic acid.
What is the SMILES notation for 2-[4,7-dimethyl-2-(3,4,5-trimethoxyphenyl)-1H-indol-3-yl]acetic acid?
The canonical SMILES for 2-[4,7-dimethyl-2-(3,4,5-trimethoxyphenyl)-1H-indol-3-yl]acetic acid is COc1cc(-c2[nH]c3c(C)ccc(C)c3c2CC(=O)O)cc(OC)c1OC.
What is the InChIKey of 2-[4,7-dimethyl-2-(3,4,5-trimethoxyphenyl)-1H-indol-3-yl]acetic acid?
The InChIKey is QABSNKFJMYMQRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO5/c1-11-6-7-12(2)19-18(11)14(10-17(23)24)20(22-19)13-8-15(25-3)21(27-5)16(9-13)26-4/h6-9,22H,10H2,1-5H3,(H,23,24).
What are the key properties of 2-[4,7-dimethyl-2-(3,4,5-trimethoxyphenyl)-1H-indol-3-yl]acetic acid?
2-[4,7-dimethyl-2-(3,4,5-trimethoxyphenyl)-1H-indol-3-yl]acetic acid has a molecular weight of 369.42 g/mol, XLogP of 4.10, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,7-dimethyl-2-(3,4,5-trimethoxyphenyl)-1H-indol-3-yl]acetic acid is sourced from PubChem (CID 3528204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).