1-[2-(2,3-dimethylphenoxy)acetyl]indole-3-carboxylic acid

C19H17NO4 — CID 99965438

IUPAC1-[2-(2,3-dimethylphenoxy)acetyl]indole-3-carboxylic acid
SMILESCc1cccc(OCC(=O)n2cc(C(=O)O)c3ccccc32)c1C
InChIInChI=1S/C19H17NO4/c1-12-6-5-9-17(13(12)2)24-11-18(21)20-10-15(19(22)23)14-7-3-4-8-16(14)20/h3-10H,11H2,1-2H3,(H,22,23)
InChIKeySSHUCODRURHAKM-UHFFFAOYSA-N
MW323.35 g/mol
LogP3.68
Rot. Bonds4

About 1-[2-(2,3-dimethylphenoxy)acetyl]indole-3-carboxylic acid

1-[2-(2,3-dimethylphenoxy)acetyl]indole-3-carboxylic acid (PubChem CID 99965438) has the molecular formula C19H17NO4 and a molecular weight of 323.35 g/mol. Its IUPAC name is 1-[2-(2,3-dimethylphenoxy)acetyl]indole-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(2,3-dimethylphenoxy)acetyl]indole-3-carboxylic acid
PubChem CID99965438
Molecular FormulaC19H17NO4
Molecular Weight323.35 g/mol
Exact Mass323.12
IUPAC Name1-[2-(2,3-dimethylphenoxy)acetyl]indole-3-carboxylic acid
SMILESCc1cccc(OCC(=O)n2cc(C(=O)O)c3ccccc32)c1C
InChIInChI=1S/C19H17NO4/c1-12-6-5-9-17(13(12)2)24-11-18(21)20-10-15(19(22)23)14-7-3-4-8-16(14)20/h3-10H,11H2,1-2H3,(H,22,23)
InChIKeySSHUCODRURHAKM-UHFFFAOYSA-N
XLogP3.68
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 1-[2-(2-methylphenoxy)acetyl]indole-3-carboxylate
CID 703715
1-[2-(2-bromo-4,6-dimethylphenoxy)acetyl]indole-3-carboxylic acid
CID 99967709
1-[2-(4-propan-2-ylphenoxy)acetyl]indole-3-carboxylic acid
CID 99965336
1-[2-(2-fluorophenoxy)acetyl]indole-3-carbohydrazide
CID 99965957
1-[2-(2-fluorophenoxy)acetyl]indole-3-carboxamide
CID 99965961
methyl 1-(2-phenoxyacetyl)indole-3-carboxylate
CID 4039555
2-(2,3-dimethylphenoxy)-1-[4-[2-(2,3-dimethylphenoxy)acetyl]-1,4-diazepan-1-yl]ethanone
CID 108546513
2-(2,3-dimethylphenoxy)-N-[(Z)-(1-methylindol-3-yl)methylideneamino]acetamide
CID 5426229
1-[4-[2-(2,3-dimethylphenoxy)acetyl]piperazin-1-yl]propan-1-one
CID 108535733
2-(2,3-dimethylphenoxy)-1-piperazin-1-ylethanone
CID 9156518
methyl 1-[2-(4-bromophenoxy)acetyl]indole-3-carboxylate
CID 1370349
2-[4-[2-(2,3-dimethylphenoxy)acetyl]piperazin-1-yl]acetamide
CID 37387185

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,3-dimethylphenoxy)acetyl]indole-3-carboxylic acid?
The IUPAC name of 1-[2-(2,3-dimethylphenoxy)acetyl]indole-3-carboxylic acid (CID 99965438) is 1-[2-(2,3-dimethylphenoxy)acetyl]indole-3-carboxylic acid.
What is the SMILES notation for 1-[2-(2,3-dimethylphenoxy)acetyl]indole-3-carboxylic acid?
The canonical SMILES for 1-[2-(2,3-dimethylphenoxy)acetyl]indole-3-carboxylic acid is Cc1cccc(OCC(=O)n2cc(C(=O)O)c3ccccc32)c1C.
What is the InChIKey of 1-[2-(2,3-dimethylphenoxy)acetyl]indole-3-carboxylic acid?
The InChIKey is SSHUCODRURHAKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO4/c1-12-6-5-9-17(13(12)2)24-11-18(21)20-10-15(19(22)23)14-7-3-4-8-16(14)20/h3-10H,11H2,1-2H3,(H,22,23).
What are the key properties of 1-[2-(2,3-dimethylphenoxy)acetyl]indole-3-carboxylic acid?
1-[2-(2,3-dimethylphenoxy)acetyl]indole-3-carboxylic acid has a molecular weight of 323.35 g/mol, XLogP of 3.68, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,3-dimethylphenoxy)acetyl]indole-3-carboxylic acid is sourced from PubChem (CID 99965438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).