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

C21H23NO5 — CID 3350180

IUPAC2-[5,7-dimethyl-2-(2,4,5-trimethoxyphenyl)-1H-indol-3-yl]acetic acid
SMILESCOc1cc(OC)c(-c2[nH]c3c(C)cc(C)cc3c2CC(=O)O)cc1OC
InChIInChI=1S/C21H23NO5/c1-11-6-12(2)20-13(7-11)14(9-19(23)24)21(22-20)15-8-17(26-4)18(27-5)10-16(15)25-3/h6-8,10,22H,9H2,1-5H3,(H,23,24)
InChIKeyQRRUZUBUBSRQLY-UHFFFAOYSA-N
MW369.42 g/mol
LogP4.10
Rot. Bonds6

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

2-[5,7-dimethyl-2-(2,4,5-trimethoxyphenyl)-1H-indol-3-yl]acetic acid (PubChem CID 3350180) has the molecular formula C21H23NO5 and a molecular weight of 369.42 g/mol. Its IUPAC name is 2-[5,7-dimethyl-2-(2,4,5-trimethoxyphenyl)-1H-indol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[5,7-dimethyl-2-(2,4,5-trimethoxyphenyl)-1H-indol-3-yl]acetic acid
PubChem CID3350180
Molecular FormulaC21H23NO5
Molecular Weight369.42 g/mol
Exact Mass369.16
IUPAC Name2-[5,7-dimethyl-2-(2,4,5-trimethoxyphenyl)-1H-indol-3-yl]acetic acid
SMILESCOc1cc(OC)c(-c2[nH]c3c(C)cc(C)cc3c2CC(=O)O)cc1OC
InChIInChI=1S/C21H23NO5/c1-11-6-12(2)20-13(7-11)14(9-19(23)24)21(22-20)15-8-17(26-4)18(27-5)10-16(15)25-3/h6-8,10,22H,9H2,1-5H3,(H,23,24)
InChIKeyQRRUZUBUBSRQLY-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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Frequently Asked Questions

What is the IUPAC name of 2-[5,7-dimethyl-2-(2,4,5-trimethoxyphenyl)-1H-indol-3-yl]acetic acid?
The IUPAC name of 2-[5,7-dimethyl-2-(2,4,5-trimethoxyphenyl)-1H-indol-3-yl]acetic acid (CID 3350180) is 2-[5,7-dimethyl-2-(2,4,5-trimethoxyphenyl)-1H-indol-3-yl]acetic acid.
What is the SMILES notation for 2-[5,7-dimethyl-2-(2,4,5-trimethoxyphenyl)-1H-indol-3-yl]acetic acid?
The canonical SMILES for 2-[5,7-dimethyl-2-(2,4,5-trimethoxyphenyl)-1H-indol-3-yl]acetic acid is COc1cc(OC)c(-c2[nH]c3c(C)cc(C)cc3c2CC(=O)O)cc1OC.
What is the InChIKey of 2-[5,7-dimethyl-2-(2,4,5-trimethoxyphenyl)-1H-indol-3-yl]acetic acid?
The InChIKey is QRRUZUBUBSRQLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO5/c1-11-6-12(2)20-13(7-11)14(9-19(23)24)21(22-20)15-8-17(26-4)18(27-5)10-16(15)25-3/h6-8,10,22H,9H2,1-5H3,(H,23,24).
What are the key properties of 2-[5,7-dimethyl-2-(2,4,5-trimethoxyphenyl)-1H-indol-3-yl]acetic acid?
2-[5,7-dimethyl-2-(2,4,5-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-[5,7-dimethyl-2-(2,4,5-trimethoxyphenyl)-1H-indol-3-yl]acetic acid is sourced from PubChem (CID 3350180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).