1-[2-(2-bromo-4,6-dimethylphenoxy)acetyl]indole-3-carboxylic acid

C19H16BrNO4 — CID 99967709

IUPAC1-[2-(2-bromo-4,6-dimethylphenoxy)acetyl]indole-3-carboxylic acid
SMILESCc1cc(C)c(OCC(=O)n2cc(C(=O)O)c3ccccc32)c(Br)c1
InChIInChI=1S/C19H16BrNO4/c1-11-7-12(2)18(15(20)8-11)25-10-17(22)21-9-14(19(23)24)13-5-3-4-6-16(13)21/h3-9H,10H2,1-2H3,(H,23,24)
InChIKeyDJMNJKNECLBFRZ-UHFFFAOYSA-N
MW402.24 g/mol
LogP4.44
Rot. Bonds4

About 1-[2-(2-bromo-4,6-dimethylphenoxy)acetyl]indole-3-carboxylic acid

1-[2-(2-bromo-4,6-dimethylphenoxy)acetyl]indole-3-carboxylic acid (PubChem CID 99967709) has the molecular formula C19H16BrNO4 and a molecular weight of 402.24 g/mol. Its IUPAC name is 1-[2-(2-bromo-4,6-dimethylphenoxy)acetyl]indole-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(2-bromo-4,6-dimethylphenoxy)acetyl]indole-3-carboxylic acid
PubChem CID99967709
Molecular FormulaC19H16BrNO4
Molecular Weight402.24 g/mol
Exact Mass401.03
IUPAC Name1-[2-(2-bromo-4,6-dimethylphenoxy)acetyl]indole-3-carboxylic acid
SMILESCc1cc(C)c(OCC(=O)n2cc(C(=O)O)c3ccccc32)c(Br)c1
InChIInChI=1S/C19H16BrNO4/c1-11-7-12(2)18(15(20)8-11)25-10-17(22)21-9-14(19(23)24)13-5-3-4-6-16(13)21/h3-9H,10H2,1-2H3,(H,23,24)
InChIKeyDJMNJKNECLBFRZ-UHFFFAOYSA-N
XLogP4.44
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.24
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(2,3-dimethylphenoxy)acetyl]indole-3-carboxylic acid
CID 99965438
1-[2-(4-propan-2-ylphenoxy)acetyl]indole-3-carboxylic acid
CID 99965336
methyl 1-[2-(4-bromophenoxy)acetyl]indole-3-carboxylate
CID 1370349
methyl 1-(2-phenoxyacetyl)indole-3-carboxylate
CID 4039555
methyl 1-[2-(2-methylphenoxy)acetyl]indole-3-carboxylate
CID 703715
2-(2,6-dibromo-4-methylphenoxy)-1-phenylethanone
CID 8914654
1-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]indole-3-carbaldehyde
CID 99966920
1-[2-(3-methylphenoxy)acetyl]indole-3-carbaldehyde
CID 94302397
3-[2-(2-bromo-4,6-dimethylphenoxy)ethoxy]benzoic acid
CID 22681269
2-(2-bromo-4,6-dimethylphenoxy)-N-pyridin-2-ylacetamide
CID 23737057
5-[[2-(2-bromo-4,6-dimethylphenoxy)acetyl]amino]-2-hydroxy-3-methylbenzoic acid
CID 28676599
1-(4-phenylpiperazin-1-yl)-2-(2,4,6-trimethylphenoxy)ethanone
CID 2709723

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-bromo-4,6-dimethylphenoxy)acetyl]indole-3-carboxylic acid?
The IUPAC name of 1-[2-(2-bromo-4,6-dimethylphenoxy)acetyl]indole-3-carboxylic acid (CID 99967709) is 1-[2-(2-bromo-4,6-dimethylphenoxy)acetyl]indole-3-carboxylic acid.
What is the SMILES notation for 1-[2-(2-bromo-4,6-dimethylphenoxy)acetyl]indole-3-carboxylic acid?
The canonical SMILES for 1-[2-(2-bromo-4,6-dimethylphenoxy)acetyl]indole-3-carboxylic acid is Cc1cc(C)c(OCC(=O)n2cc(C(=O)O)c3ccccc32)c(Br)c1.
What is the InChIKey of 1-[2-(2-bromo-4,6-dimethylphenoxy)acetyl]indole-3-carboxylic acid?
The InChIKey is DJMNJKNECLBFRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrNO4/c1-11-7-12(2)18(15(20)8-11)25-10-17(22)21-9-14(19(23)24)13-5-3-4-6-16(13)21/h3-9H,10H2,1-2H3,(H,23,24).
What are the key properties of 1-[2-(2-bromo-4,6-dimethylphenoxy)acetyl]indole-3-carboxylic acid?
1-[2-(2-bromo-4,6-dimethylphenoxy)acetyl]indole-3-carboxylic acid has a molecular weight of 402.24 g/mol, XLogP of 4.44, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-bromo-4,6-dimethylphenoxy)acetyl]indole-3-carboxylic acid is sourced from PubChem (CID 99967709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).