N-[4-(3-aminopropanoylcarbamoyl)phenyl]-4,5-dibromo-1H-pyrrole-2-carboxamide

C15H14Br2N4O3 — CID 122207544

IUPACN-[4-(3-aminopropanoylcarbamoyl)phenyl]-4,5-dibromo-1H-pyrrole-2-carboxamide
SMILESNCCC(=O)NC(=O)c1ccc(NC(=O)c2cc(Br)c(Br)[nH]2)cc1
InChIInChI=1S/C15H14Br2N4O3/c16-10-7-11(20-13(10)17)15(24)19-9-3-1-8(2-4-9)14(23)21-12(22)5-6-18/h1-4,7,20H,5-6,18H2,(H,19,24)(H,21,22,23)
InChIKeyFKYMKTYOFZVSJZ-UHFFFAOYSA-N
MW458.11 g/mol
LogP2.40
Rot. Bonds5

About N-[4-(3-aminopropanoylcarbamoyl)phenyl]-4,5-dibromo-1H-pyrrole-2-carboxamide

N-[4-(3-aminopropanoylcarbamoyl)phenyl]-4,5-dibromo-1H-pyrrole-2-carboxamide (PubChem CID 122207544) has the molecular formula C15H14Br2N4O3 and a molecular weight of 458.11 g/mol. Its IUPAC name is N-[4-(3-aminopropanoylcarbamoyl)phenyl]-4,5-dibromo-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[4-(3-aminopropanoylcarbamoyl)phenyl]-4,5-dibromo-1H-pyrrole-2-carboxamide
PubChem CID122207544
Molecular FormulaC15H14Br2N4O3
Molecular Weight458.11 g/mol
Exact Mass455.94
IUPAC NameN-[4-(3-aminopropanoylcarbamoyl)phenyl]-4,5-dibromo-1H-pyrrole-2-carboxamide
SMILESNCCC(=O)NC(=O)c1ccc(NC(=O)c2cc(Br)c(Br)[nH]2)cc1
InChIInChI=1S/C15H14Br2N4O3/c16-10-7-11(20-13(10)17)15(24)19-9-3-1-8(2-4-9)14(23)21-12(22)5-6-18/h1-4,7,20H,5-6,18H2,(H,19,24)(H,21,22,23)
InChIKeyFKYMKTYOFZVSJZ-UHFFFAOYSA-N
XLogP2.40
TPSA117.08 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.11
LogP ≤ 52.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[4-[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]benzoyl]amino]acetic acid
CID 91819622
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
4,5-dibromo-N-[4-[2-(dimethylamino)ethoxy]phenyl]-1H-pyrrole-2-carboxamide
CID 122207547
4-(3-aminopropanoylamino)-N-propan-2-ylbenzamide;hydrochloride
CID 119298478
4-bromo-N-(4-chlorophenyl)-5-methyl-1H-pyrrole-2-carboxamide
CID 59196757
3-[[2-[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]-3H-benzimidazol-5-yl]amino]-3-oxopropanoic acid
CID 162646762
4-(3-aminopropanoylamino)-N-(2,2,2-trifluoroethyl)benzamide
CID 119290874
3-amino-N-(4-hydroxyphenyl)propanamide
CID 43710647
N-(4-acetamidophenyl)-3-aminopropanamide
CID 22692055
N-[3-(3-aminopropanoylamino)-4-methylphenyl]-4-chlorobenzamide
CID 82034507
(2-benzamido-2-oxoethyl) 4-acetamidobenzoate
CID 7949820

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-aminopropanoylcarbamoyl)phenyl]-4,5-dibromo-1H-pyrrole-2-carboxamide?
The IUPAC name of N-[4-(3-aminopropanoylcarbamoyl)phenyl]-4,5-dibromo-1H-pyrrole-2-carboxamide (CID 122207544) is N-[4-(3-aminopropanoylcarbamoyl)phenyl]-4,5-dibromo-1H-pyrrole-2-carboxamide.
What is the SMILES notation for N-[4-(3-aminopropanoylcarbamoyl)phenyl]-4,5-dibromo-1H-pyrrole-2-carboxamide?
The canonical SMILES for N-[4-(3-aminopropanoylcarbamoyl)phenyl]-4,5-dibromo-1H-pyrrole-2-carboxamide is NCCC(=O)NC(=O)c1ccc(NC(=O)c2cc(Br)c(Br)[nH]2)cc1.
What is the InChIKey of N-[4-(3-aminopropanoylcarbamoyl)phenyl]-4,5-dibromo-1H-pyrrole-2-carboxamide?
The InChIKey is FKYMKTYOFZVSJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14Br2N4O3/c16-10-7-11(20-13(10)17)15(24)19-9-3-1-8(2-4-9)14(23)21-12(22)5-6-18/h1-4,7,20H,5-6,18H2,(H,19,24)(H,21,22,23).
What are the key properties of N-[4-(3-aminopropanoylcarbamoyl)phenyl]-4,5-dibromo-1H-pyrrole-2-carboxamide?
N-[4-(3-aminopropanoylcarbamoyl)phenyl]-4,5-dibromo-1H-pyrrole-2-carboxamide has a molecular weight of 458.11 g/mol, XLogP of 2.40, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-aminopropanoylcarbamoyl)phenyl]-4,5-dibromo-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 122207544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).