3-[2-(4-bromo-3-chloroanilino)-2-oxoethyl]-1H-indole-2-carboxylic acid

C17H12BrClN2O3 — CID 59409108

IUPAC3-[2-(4-bromo-3-chloroanilino)-2-oxoethyl]-1H-indole-2-carboxylic acid
SMILESO=C(Cc1c(C(=O)O)[nH]c2ccccc12)Nc1ccc(Br)c(Cl)c1
InChIInChI=1S/C17H12BrClN2O3/c18-12-6-5-9(7-13(12)19)20-15(22)8-11-10-3-1-2-4-14(10)21-16(11)17(23)24/h1-7,21H,8H2,(H,20,22)(H,23,24)
InChIKeyBMSOPEUMDCACDT-UHFFFAOYSA-N
MW407.65 g/mol
LogP4.46
Rot. Bonds4

About 3-[2-(4-bromo-3-chloroanilino)-2-oxoethyl]-1H-indole-2-carboxylic acid

3-[2-(4-bromo-3-chloroanilino)-2-oxoethyl]-1H-indole-2-carboxylic acid (PubChem CID 59409108) has the molecular formula C17H12BrClN2O3 and a molecular weight of 407.65 g/mol. Its IUPAC name is 3-[2-(4-bromo-3-chloroanilino)-2-oxoethyl]-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name3-[2-(4-bromo-3-chloroanilino)-2-oxoethyl]-1H-indole-2-carboxylic acid
PubChem CID59409108
Molecular FormulaC17H12BrClN2O3
Molecular Weight407.65 g/mol
Exact Mass405.97
IUPAC Name3-[2-(4-bromo-3-chloroanilino)-2-oxoethyl]-1H-indole-2-carboxylic acid
SMILESO=C(Cc1c(C(=O)O)[nH]c2ccccc12)Nc1ccc(Br)c(Cl)c1
InChIInChI=1S/C17H12BrClN2O3/c18-12-6-5-9(7-13(12)19)20-15(22)8-11-10-3-1-2-4-14(10)21-16(11)17(23)24/h1-7,21H,8H2,(H,20,22)(H,23,24)
InChIKeyBMSOPEUMDCACDT-UHFFFAOYSA-N
XLogP4.46
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.65
LogP ≤ 54.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(4-chloroanilino)-2-oxoethyl]-1H-indole-2-carboxylic acid
CID 59409122
3-[2-(4-ethylanilino)-2-oxoethyl]-1H-indole-2-carboxylic acid
CID 4688274
3-[2-(2-chloro-4-methylanilino)-2-oxoethyl]-1H-indole-2-carboxylic acid
CID 5185005
3-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]-5-methoxy-1H-indole-2-carboxylic acid
CID 59409101
5-chloro-3-[2-(4-chloro-3-methoxyanilino)-2-oxoethyl]-1H-indole-2-carboxylic acid
CID 25016841
3-[2-(2-hydroxyethylamino)-2-oxoethyl]-1H-indole-2-carboxylic acid
CID 167891211
3-[2-(butan-2-ylamino)-2-oxoethyl]-1H-indole-2-carboxylic acid
CID 3573688
N-(3-chlorophenyl)-2-(2-methyl-1H-indol-3-yl)acetamide
CID 31856117
3-[2-(2-chloro-4-fluoroanilino)-2-oxoethyl]-1H-indole-2-carboxylate
CID 4646642
3-[(sulfanylamino)methyl]-1H-indole-2-carboxylic acid
CID 130240605
3-[2-[(3,5-dichlorophenyl)carbamoylamino]ethyl]-1H-indole-2-carboxylic acid
CID 57265028
5-chloro-3-[2-(2-methoxyanilino)-2-oxoethyl]-1H-indole-2-carboxylic acid
CID 15995628

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-bromo-3-chloroanilino)-2-oxoethyl]-1H-indole-2-carboxylic acid?
The IUPAC name of 3-[2-(4-bromo-3-chloroanilino)-2-oxoethyl]-1H-indole-2-carboxylic acid (CID 59409108) is 3-[2-(4-bromo-3-chloroanilino)-2-oxoethyl]-1H-indole-2-carboxylic acid.
What is the SMILES notation for 3-[2-(4-bromo-3-chloroanilino)-2-oxoethyl]-1H-indole-2-carboxylic acid?
The canonical SMILES for 3-[2-(4-bromo-3-chloroanilino)-2-oxoethyl]-1H-indole-2-carboxylic acid is O=C(Cc1c(C(=O)O)[nH]c2ccccc12)Nc1ccc(Br)c(Cl)c1.
What is the InChIKey of 3-[2-(4-bromo-3-chloroanilino)-2-oxoethyl]-1H-indole-2-carboxylic acid?
The InChIKey is BMSOPEUMDCACDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrClN2O3/c18-12-6-5-9(7-13(12)19)20-15(22)8-11-10-3-1-2-4-14(10)21-16(11)17(23)24/h1-7,21H,8H2,(H,20,22)(H,23,24).
What are the key properties of 3-[2-(4-bromo-3-chloroanilino)-2-oxoethyl]-1H-indole-2-carboxylic acid?
3-[2-(4-bromo-3-chloroanilino)-2-oxoethyl]-1H-indole-2-carboxylic acid has a molecular weight of 407.65 g/mol, XLogP of 4.46, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-bromo-3-chloroanilino)-2-oxoethyl]-1H-indole-2-carboxylic acid is sourced from PubChem (CID 59409108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).