3-[2-[(2,5-dimethoxyphenyl)methylamino]-2-oxoethyl]-1H-indole-2-carboxylic acid

C20H20N2O5 — CID 3239355

IUPAC3-[2-[(2,5-dimethoxyphenyl)methylamino]-2-oxoethyl]-1H-indole-2-carboxylic acid
SMILESCOc1ccc(OC)c(CNC(=O)Cc2c(C(=O)O)[nH]c3ccccc23)c1
InChIInChI=1S/C20H20N2O5/c1-26-13-7-8-17(27-2)12(9-13)11-21-18(23)10-15-14-5-3-4-6-16(14)22-19(15)20(24)25/h3-9,22H,10-11H2,1-2H3,(H,21,23)(H,24,25)
InChIKeyYKHGYABGIGXSLB-UHFFFAOYSA-N
MW368.39 g/mol
LogP2.74
Rot. Bonds7

About 3-[2-[(2,5-dimethoxyphenyl)methylamino]-2-oxoethyl]-1H-indole-2-carboxylic acid

3-[2-[(2,5-dimethoxyphenyl)methylamino]-2-oxoethyl]-1H-indole-2-carboxylic acid (PubChem CID 3239355) has the molecular formula C20H20N2O5 and a molecular weight of 368.39 g/mol. Its IUPAC name is 3-[2-[(2,5-dimethoxyphenyl)methylamino]-2-oxoethyl]-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name3-[2-[(2,5-dimethoxyphenyl)methylamino]-2-oxoethyl]-1H-indole-2-carboxylic acid
PubChem CID3239355
Molecular FormulaC20H20N2O5
Molecular Weight368.39 g/mol
Exact Mass368.14
IUPAC Name3-[2-[(2,5-dimethoxyphenyl)methylamino]-2-oxoethyl]-1H-indole-2-carboxylic acid
SMILESCOc1ccc(OC)c(CNC(=O)Cc2c(C(=O)O)[nH]c3ccccc23)c1
InChIInChI=1S/C20H20N2O5/c1-26-13-7-8-17(27-2)12(9-13)11-21-18(23)10-15-14-5-3-4-6-16(14)22-19(15)20(24)25/h3-9,22H,10-11H2,1-2H3,(H,21,23)(H,24,25)
InChIKeyYKHGYABGIGXSLB-UHFFFAOYSA-N
XLogP2.74
TPSA100.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(2,5-dimethoxyphenyl)methylamino]-2-oxoethyl]-1H-indole-2-carboxylic acid?
The IUPAC name of 3-[2-[(2,5-dimethoxyphenyl)methylamino]-2-oxoethyl]-1H-indole-2-carboxylic acid (CID 3239355) is 3-[2-[(2,5-dimethoxyphenyl)methylamino]-2-oxoethyl]-1H-indole-2-carboxylic acid.
What is the SMILES notation for 3-[2-[(2,5-dimethoxyphenyl)methylamino]-2-oxoethyl]-1H-indole-2-carboxylic acid?
The canonical SMILES for 3-[2-[(2,5-dimethoxyphenyl)methylamino]-2-oxoethyl]-1H-indole-2-carboxylic acid is COc1ccc(OC)c(CNC(=O)Cc2c(C(=O)O)[nH]c3ccccc23)c1.
What is the InChIKey of 3-[2-[(2,5-dimethoxyphenyl)methylamino]-2-oxoethyl]-1H-indole-2-carboxylic acid?
The InChIKey is YKHGYABGIGXSLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O5/c1-26-13-7-8-17(27-2)12(9-13)11-21-18(23)10-15-14-5-3-4-6-16(14)22-19(15)20(24)25/h3-9,22H,10-11H2,1-2H3,(H,21,23)(H,24,25).
What are the key properties of 3-[2-[(2,5-dimethoxyphenyl)methylamino]-2-oxoethyl]-1H-indole-2-carboxylic acid?
3-[2-[(2,5-dimethoxyphenyl)methylamino]-2-oxoethyl]-1H-indole-2-carboxylic acid has a molecular weight of 368.39 g/mol, XLogP of 2.74, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(2,5-dimethoxyphenyl)methylamino]-2-oxoethyl]-1H-indole-2-carboxylic acid is sourced from PubChem (CID 3239355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).