2-[3,5-dibromo-4-[1-[(dimethylamino)methyl]indol-5-yl]oxyanilino]-2-oxoacetic acid

C19H17Br2N3O4 — CID 142086272

IUPAC2-[3,5-dibromo-4-[1-[(dimethylamino)methyl]indol-5-yl]oxyanilino]-2-oxoacetic acid
SMILESCN(C)Cn1ccc2cc(Oc3c(Br)cc(NC(=O)C(=O)O)cc3Br)ccc21
InChIInChI=1S/C19H17Br2N3O4/c1-23(2)10-24-6-5-11-7-13(3-4-16(11)24)28-17-14(20)8-12(9-15(17)21)22-18(25)19(26)27/h3-9H,10H2,1-2H3,(H,22,25)(H,26,27)
InChIKeyWVCUIVCAGHDEBU-UHFFFAOYSA-N
MW511.17 g/mol
LogP4.50
Rot. Bonds5

About 2-[3,5-dibromo-4-[1-[(dimethylamino)methyl]indol-5-yl]oxyanilino]-2-oxoacetic acid

2-[3,5-dibromo-4-[1-[(dimethylamino)methyl]indol-5-yl]oxyanilino]-2-oxoacetic acid (PubChem CID 142086272) has the molecular formula C19H17Br2N3O4 and a molecular weight of 511.17 g/mol. Its IUPAC name is 2-[3,5-dibromo-4-[1-[(dimethylamino)methyl]indol-5-yl]oxyanilino]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[3,5-dibromo-4-[1-[(dimethylamino)methyl]indol-5-yl]oxyanilino]-2-oxoacetic acid
PubChem CID142086272
Molecular FormulaC19H17Br2N3O4
Molecular Weight511.17 g/mol
Exact Mass508.96
IUPAC Name2-[3,5-dibromo-4-[1-[(dimethylamino)methyl]indol-5-yl]oxyanilino]-2-oxoacetic acid
SMILESCN(C)Cn1ccc2cc(Oc3c(Br)cc(NC(=O)C(=O)O)cc3Br)ccc21
InChIInChI=1S/C19H17Br2N3O4/c1-23(2)10-24-6-5-11-7-13(3-4-16(11)24)28-17-14(20)8-12(9-15(17)21)22-18(25)19(26)27/h3-9H,10H2,1-2H3,(H,22,25)(H,26,27)
InChIKeyWVCUIVCAGHDEBU-UHFFFAOYSA-N
XLogP4.50
TPSA83.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.17
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

2-(5-methoxyindol-1-yl)-N-(3,4,5-trimethoxyphenyl)acetamide
CID 29133435
4-(5-methoxyindol-1-yl)-2-methylbut-2-enoic acid
CID 77074701
2-(4-methoxyanilino)-2-oxoacetic acid
CID 4962374
CID 175926008
CID 175926008
2-[5-(dimethylcarbamothioyloxy)indol-1-yl]acetic acid
CID 22504941
N-[[3,5-dibromo-4-(4-methoxyphenoxy)phenyl]carbamoyl]-3-ethoxyprop-2-enamide
CID 154239778
N-methyl-N-propan-2-yl-2-(5-propoxyindol-1-yl)acetamide
CID 116625664
(Z)-4-(5-ethoxyindol-1-yl)-2-methylbut-2-enoic acid
CID 80643016
N-(5-bromo-2-pyridinyl)-2-(5-methoxyindol-1-yl)acetamide
CID 29139061
2-[4-(4-fluorophenoxy)-3,5-dimethylanilino]-2-oxoacetic acid
CID 18614062
methyl 1-[2-(dimethylamino)ethyl]indole-5-carboxylate
CID 118096526
ethyl 4-(5-methoxyindol-1-yl)-3-oxobutanoate
CID 63899069

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dibromo-4-[1-[(dimethylamino)methyl]indol-5-yl]oxyanilino]-2-oxoacetic acid?
The IUPAC name of 2-[3,5-dibromo-4-[1-[(dimethylamino)methyl]indol-5-yl]oxyanilino]-2-oxoacetic acid (CID 142086272) is 2-[3,5-dibromo-4-[1-[(dimethylamino)methyl]indol-5-yl]oxyanilino]-2-oxoacetic acid.
What is the SMILES notation for 2-[3,5-dibromo-4-[1-[(dimethylamino)methyl]indol-5-yl]oxyanilino]-2-oxoacetic acid?
The canonical SMILES for 2-[3,5-dibromo-4-[1-[(dimethylamino)methyl]indol-5-yl]oxyanilino]-2-oxoacetic acid is CN(C)Cn1ccc2cc(Oc3c(Br)cc(NC(=O)C(=O)O)cc3Br)ccc21.
What is the InChIKey of 2-[3,5-dibromo-4-[1-[(dimethylamino)methyl]indol-5-yl]oxyanilino]-2-oxoacetic acid?
The InChIKey is WVCUIVCAGHDEBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Br2N3O4/c1-23(2)10-24-6-5-11-7-13(3-4-16(11)24)28-17-14(20)8-12(9-15(17)21)22-18(25)19(26)27/h3-9H,10H2,1-2H3,(H,22,25)(H,26,27).
What are the key properties of 2-[3,5-dibromo-4-[1-[(dimethylamino)methyl]indol-5-yl]oxyanilino]-2-oxoacetic acid?
2-[3,5-dibromo-4-[1-[(dimethylamino)methyl]indol-5-yl]oxyanilino]-2-oxoacetic acid has a molecular weight of 511.17 g/mol, XLogP of 4.50, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dibromo-4-[1-[(dimethylamino)methyl]indol-5-yl]oxyanilino]-2-oxoacetic acid is sourced from PubChem (CID 142086272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).