1-[2-(3,4-dimethoxyphenyl)ethyl]-5-methoxy-2-methylindole-3-carboxylic acid

C21H23NO5 — CID 1082708

IUPAC1-[2-(3,4-dimethoxyphenyl)ethyl]-5-methoxy-2-methylindole-3-carboxylic acid
SMILESCOc1ccc2c(c1)c(C(=O)O)c(C)n2CCc1ccc(OC)c(OC)c1
InChIInChI=1S/C21H23NO5/c1-13-20(21(23)24)16-12-15(25-2)6-7-17(16)22(13)10-9-14-5-8-18(26-3)19(11-14)27-4/h5-8,11-12H,9-10H2,1-4H3,(H,23,24)
InChIKeyGEYHBGKNYAKBSL-UHFFFAOYSA-N
MW369.42 g/mol
LogP3.92
Rot. Bonds7

About 1-[2-(3,4-dimethoxyphenyl)ethyl]-5-methoxy-2-methylindole-3-carboxylic acid

1-[2-(3,4-dimethoxyphenyl)ethyl]-5-methoxy-2-methylindole-3-carboxylic acid (PubChem CID 1082708) has the molecular formula C21H23NO5 and a molecular weight of 369.42 g/mol. Its IUPAC name is 1-[2-(3,4-dimethoxyphenyl)ethyl]-5-methoxy-2-methylindole-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(3,4-dimethoxyphenyl)ethyl]-5-methoxy-2-methylindole-3-carboxylic acid
PubChem CID1082708
Molecular FormulaC21H23NO5
Molecular Weight369.42 g/mol
Exact Mass369.16
IUPAC Name1-[2-(3,4-dimethoxyphenyl)ethyl]-5-methoxy-2-methylindole-3-carboxylic acid
SMILESCOc1ccc2c(c1)c(C(=O)O)c(C)n2CCc1ccc(OC)c(OC)c1
InChIInChI=1S/C21H23NO5/c1-13-20(21(23)24)16-12-15(25-2)6-7-17(16)22(13)10-9-14-5-8-18(26-3)19(11-14)27-4/h5-8,11-12H,9-10H2,1-4H3,(H,23,24)
InChIKeyGEYHBGKNYAKBSL-UHFFFAOYSA-N
XLogP3.92
TPSA69.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-5-methoxy-2-methylindole-3-carboxylic acid?
The IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-5-methoxy-2-methylindole-3-carboxylic acid (CID 1082708) is 1-[2-(3,4-dimethoxyphenyl)ethyl]-5-methoxy-2-methylindole-3-carboxylic acid.
What is the SMILES notation for 1-[2-(3,4-dimethoxyphenyl)ethyl]-5-methoxy-2-methylindole-3-carboxylic acid?
The canonical SMILES for 1-[2-(3,4-dimethoxyphenyl)ethyl]-5-methoxy-2-methylindole-3-carboxylic acid is COc1ccc2c(c1)c(C(=O)O)c(C)n2CCc1ccc(OC)c(OC)c1.
What is the InChIKey of 1-[2-(3,4-dimethoxyphenyl)ethyl]-5-methoxy-2-methylindole-3-carboxylic acid?
The InChIKey is GEYHBGKNYAKBSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO5/c1-13-20(21(23)24)16-12-15(25-2)6-7-17(16)22(13)10-9-14-5-8-18(26-3)19(11-14)27-4/h5-8,11-12H,9-10H2,1-4H3,(H,23,24).
What are the key properties of 1-[2-(3,4-dimethoxyphenyl)ethyl]-5-methoxy-2-methylindole-3-carboxylic acid?
1-[2-(3,4-dimethoxyphenyl)ethyl]-5-methoxy-2-methylindole-3-carboxylic acid has a molecular weight of 369.42 g/mol, XLogP of 3.92, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dimethoxyphenyl)ethyl]-5-methoxy-2-methylindole-3-carboxylic acid is sourced from PubChem (CID 1082708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).