2-[[4-[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]benzoyl]amino]acetic acid

C14H11Br2N3O4 — CID 91819622

IUPAC2-[[4-[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]benzoyl]amino]acetic acid
SMILESO=C(O)CNC(=O)c1ccc(NC(=O)c2cc(Br)c(Br)[nH]2)cc1
InChIInChI=1S/C14H11Br2N3O4/c15-9-5-10(19-12(9)16)14(23)18-8-3-1-7(2-4-8)13(22)17-6-11(20)21/h1-5,19H,6H2,(H,17,22)(H,18,23)(H,20,21)
InChIKeyGVWXWAOQVXYEQC-UHFFFAOYSA-N
MW445.07 g/mol
LogP2.61
Rot. Bonds5

About 2-[[4-[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]benzoyl]amino]acetic acid

2-[[4-[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]benzoyl]amino]acetic acid (PubChem CID 91819622) has the molecular formula C14H11Br2N3O4 and a molecular weight of 445.07 g/mol. Its IUPAC name is 2-[[4-[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]benzoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[4-[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]benzoyl]amino]acetic acid
PubChem CID91819622
Molecular FormulaC14H11Br2N3O4
Molecular Weight445.07 g/mol
Exact Mass442.91
IUPAC Name2-[[4-[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]benzoyl]amino]acetic acid
SMILESO=C(O)CNC(=O)c1ccc(NC(=O)c2cc(Br)c(Br)[nH]2)cc1
InChIInChI=1S/C14H11Br2N3O4/c15-9-5-10(19-12(9)16)14(23)18-8-3-1-7(2-4-8)13(22)17-6-11(20)21/h1-5,19H,6H2,(H,17,22)(H,18,23)(H,20,21)
InChIKeyGVWXWAOQVXYEQC-UHFFFAOYSA-N
XLogP2.61
TPSA111.29 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.07
LogP ≤ 52.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Analyze 2-[[4-[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]benzoyl]amino]acetic acid with MolForge

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Related Compounds

N-[4-(3-aminopropanoylcarbamoyl)phenyl]-4,5-dibromo-1H-pyrrole-2-carboxamide
CID 122207544
2-[[4-[(3,4-diaminobenzoyl)amino]benzoyl]amino]acetic acid
CID 142911227
2-[[4-[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]-3-piperidin-4-yloxybenzoyl]amino]acetic acid;hydrochloride
CID 162663023
diethyl 2-[[4-[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]benzoyl]amino]propanedioate
CID 162661246
methyl 2-[4-[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]phenoxy]acetate
CID 122207546
2-[[4-[(4-amino-3-hydrazinylbenzoyl)amino]benzoyl]amino]acetic acid
CID 149334447
4,5-dibromo-N-[4-[2-(dimethylamino)ethoxy]phenyl]-1H-pyrrole-2-carboxamide
CID 122207547
2-[[4-[(3-fluorobenzoyl)amino]benzoyl]amino]acetic acid
CID 45434759
2-[[4-[[3,5-bis(trifluoromethyl)benzoyl]amino]benzoyl]amino]acetic acid
CID 45435057
2-[[2-[(4-acetamidobenzoyl)amino]acetyl]amino]acetic acid
CID 43465277
2-[[4-(dimethylcarbamoylamino)benzoyl]amino]acetic acid
CID 61196082
2-[[4-[(3-nitrobenzoyl)amino]benzoyl]amino]acetic acid
CID 45434704

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]benzoyl]amino]acetic acid?
The IUPAC name of 2-[[4-[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]benzoyl]amino]acetic acid (CID 91819622) is 2-[[4-[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]benzoyl]amino]acetic acid.
What is the SMILES notation for 2-[[4-[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]benzoyl]amino]acetic acid?
The canonical SMILES for 2-[[4-[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]benzoyl]amino]acetic acid is O=C(O)CNC(=O)c1ccc(NC(=O)c2cc(Br)c(Br)[nH]2)cc1.
What is the InChIKey of 2-[[4-[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]benzoyl]amino]acetic acid?
The InChIKey is GVWXWAOQVXYEQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Br2N3O4/c15-9-5-10(19-12(9)16)14(23)18-8-3-1-7(2-4-8)13(22)17-6-11(20)21/h1-5,19H,6H2,(H,17,22)(H,18,23)(H,20,21).
What are the key properties of 2-[[4-[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]benzoyl]amino]acetic acid?
2-[[4-[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]benzoyl]amino]acetic acid has a molecular weight of 445.07 g/mol, XLogP of 2.61, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]benzoyl]amino]acetic acid is sourced from PubChem (CID 91819622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).