3-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-1-ethylindole-2-carboxylic acid

C20H19BrN2O3 — CID 6615480

IUPAC3-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-1-ethylindole-2-carboxylic acid
SMILESCCn1c(C(=O)O)c(CC(=O)Nc2ccc(Br)cc2C)c2ccccc21
InChIInChI=1S/C20H19BrN2O3/c1-3-23-17-7-5-4-6-14(17)15(19(23)20(25)26)11-18(24)22-16-9-8-13(21)10-12(16)2/h4-10H,3,11H2,1-2H3,(H,22,24)(H,25,26)
InChIKeyCDOBHGCKCMQUQC-UHFFFAOYSA-N
MW415.29 g/mol
LogP4.61
Rot. Bonds5

About 3-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-1-ethylindole-2-carboxylic acid

3-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-1-ethylindole-2-carboxylic acid (PubChem CID 6615480) has the molecular formula C20H19BrN2O3 and a molecular weight of 415.29 g/mol. Its IUPAC name is 3-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-1-ethylindole-2-carboxylic acid.

Molecular Properties

Compound Name3-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-1-ethylindole-2-carboxylic acid
PubChem CID6615480
Molecular FormulaC20H19BrN2O3
Molecular Weight415.29 g/mol
Exact Mass414.06
IUPAC Name3-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-1-ethylindole-2-carboxylic acid
SMILESCCn1c(C(=O)O)c(CC(=O)Nc2ccc(Br)cc2C)c2ccccc21
InChIInChI=1S/C20H19BrN2O3/c1-3-23-17-7-5-4-6-14(17)15(19(23)20(25)26)11-18(24)22-16-9-8-13(21)10-12(16)2/h4-10H,3,11H2,1-2H3,(H,22,24)(H,25,26)
InChIKeyCDOBHGCKCMQUQC-UHFFFAOYSA-N
XLogP4.61
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.29
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-Bromo-1H-indole-2-carboxylic acid
CID 252137
5-Bromo-1-methyl-1H-indole-2-carboxylic acid
CID 620146
3-{2-[(4-isopropylphenyl)(methyl)amino]-2-oxoethyl}-1-methyl-1H-indole-2-carboxylic acid
CID 3423834
1-[(4-Bromo-3-carboxyphenyl)methyl]-3-(2-mercaptoethyl)-1h-indole-2-carboxylic acid
CID 10127264
5-bromo-1-[(2,4-difluorophenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid
CID 25226194
1-[(2,5-difluorophenyl)methyl]-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid
CID 25226554
1-[(2-Bromo-5-carboxyphenyl)methyl]-3-(2-mercaptoethyl)-1h-indole-2-carboxylic acid
CID 52943734
1-[(2,4-difluorophenyl)methyl]-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid
CID 56658429
1-[(2-amino-4-pyridyl)methyl]-5-bromo-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid
CID 56950585
1-(o-tolylmethyl)-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid
CID 56950853
1-[(2-fluoro-3-methyl-phenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid
CID 56950856
5-[(E)-but-1-enyl]-1-[(2,5-difluorophenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid
CID 56950983

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-1-ethylindole-2-carboxylic acid?
The IUPAC name of 3-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-1-ethylindole-2-carboxylic acid (CID 6615480) is 3-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-1-ethylindole-2-carboxylic acid.
What is the SMILES notation for 3-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-1-ethylindole-2-carboxylic acid?
The canonical SMILES for 3-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-1-ethylindole-2-carboxylic acid is CCn1c(C(=O)O)c(CC(=O)Nc2ccc(Br)cc2C)c2ccccc21.
What is the InChIKey of 3-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-1-ethylindole-2-carboxylic acid?
The InChIKey is CDOBHGCKCMQUQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrN2O3/c1-3-23-17-7-5-4-6-14(17)15(19(23)20(25)26)11-18(24)22-16-9-8-13(21)10-12(16)2/h4-10H,3,11H2,1-2H3,(H,22,24)(H,25,26).
What are the key properties of 3-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-1-ethylindole-2-carboxylic acid?
3-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-1-ethylindole-2-carboxylic acid has a molecular weight of 415.29 g/mol, XLogP of 4.61, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-1-ethylindole-2-carboxylic acid is sourced from PubChem (CID 6615480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).