5-bromo-N-(cyclopropylmethoxy)-2-(4-iodoanilino)-4-pyrrol-1-ylbenzamide

C21H19BrIN3O2 — CID 139878902

IUPAC5-bromo-N-(cyclopropylmethoxy)-2-(4-iodoanilino)-4-pyrrol-1-ylbenzamide
SMILESO=C(NOCC1CC1)c1cc(Br)c(-n2cccc2)cc1Nc1ccc(I)cc1
InChIInChI=1S/C21H19BrIN3O2/c22-18-11-17(21(27)25-28-13-14-3-4-14)19(12-20(18)26-9-1-2-10-26)24-16-7-5-15(23)6-8-16/h1-2,5-12,14,24H,3-4,13H2,(H,25,27)
InChIKeyVNBGSXNWUMDRNK-UHFFFAOYSA-N
MW552.21 g/mol
LogP5.66
Rot. Bonds7

About 5-bromo-N-(cyclopropylmethoxy)-2-(4-iodoanilino)-4-pyrrol-1-ylbenzamide

5-bromo-N-(cyclopropylmethoxy)-2-(4-iodoanilino)-4-pyrrol-1-ylbenzamide (PubChem CID 139878902) has the molecular formula C21H19BrIN3O2 and a molecular weight of 552.21 g/mol. Its IUPAC name is 5-bromo-N-(cyclopropylmethoxy)-2-(4-iodoanilino)-4-pyrrol-1-ylbenzamide.

Molecular Properties

Compound Name5-bromo-N-(cyclopropylmethoxy)-2-(4-iodoanilino)-4-pyrrol-1-ylbenzamide
PubChem CID139878902
Molecular FormulaC21H19BrIN3O2
Molecular Weight552.21 g/mol
Exact Mass550.97
IUPAC Name5-bromo-N-(cyclopropylmethoxy)-2-(4-iodoanilino)-4-pyrrol-1-ylbenzamide
SMILESO=C(NOCC1CC1)c1cc(Br)c(-n2cccc2)cc1Nc1ccc(I)cc1
InChIInChI=1S/C21H19BrIN3O2/c22-18-11-17(21(27)25-28-13-14-3-4-14)19(12-20(18)26-9-1-2-10-26)24-16-7-5-15(23)6-8-16/h1-2,5-12,14,24H,3-4,13H2,(H,25,27)
InChIKeyVNBGSXNWUMDRNK-UHFFFAOYSA-N
XLogP5.66
TPSA55.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.21
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-chloro-N-(cyclopropylmethoxy)-2-(4-iodoanilino)-4-pyrrol-1-ylbenzamide
CID 139878859
2-(2-chloro-4-iodoanilino)-N-(cyclopropylmethoxy)-5-fluoro-4-pyrrol-1-ylbenzamide
CID 139878765
N-(cyclopropylmethoxy)-4-fluoro-2-(4-iodo-2-methylanilino)-5-pyrrol-1-ylbenzamide
CID 139878864
N-(cyclopropylmethoxy)-4-fluoro-2-(4-iodo-2-methylanilino)-5-pyrazol-1-ylbenzamide
CID 139878974
N-(cyclopropylmethoxy)-2-(4-iodo-2-methylanilino)-4-(phenylsulfamoyl)benzamide
CID 22707338
5-bromo-2-(2-chloro-4-iodoanilino)-N-hydroxy-4-imidazol-1-ylbenzamide
CID 139878855
2-(2-bromo-4-iodoanilino)-N-(cyclopropylmethoxy)-3,4-difluorobenzamide;2-(2-bromo-4-iodoanilino)-N-(cyclopropylmethoxy)-4-fluorobenzamide;2-(2-chloro-4-iodoanilino)-N-(cyclopropylmethoxy)-3,4-difluorobenzamide;2-(2-chloro-4-iodoanilino)-N-(cyclopropylmethoxy)-4-fluorobenzamide;N-(cyclopropylmethoxy)-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzamide
CID 173277062
5-chloro-2-(2-chloro-4-iodoanilino)-N-(cyclopropylmethoxy)-3,4-difluorobenzamide
CID 22271643
2-(4-iodoanilino)-4-nitro-5-pyrrol-1-ylbenzoic acid
CID 139878782
N-(cyclopropylmethoxy)-3,4-difluoro-2-(4-iodo-2-methylanilino)-5-(phenylsulfamoyl)benzamide
CID 22707220
5-[bis(pyridin-3-ylmethyl)sulfamoyl]-N-(cyclopropylmethoxy)-3,4-difluoro-2-(4-iodoanilino)benzamide
CID 87966165
N-(cyclopropylmethoxy)-3,4-difluoro-5-[[3-(2-hydroxyethyl)-2-pyridinyl]methylsulfamoyl]-2-(4-iodoanilino)benzamide
CID 87967029

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(cyclopropylmethoxy)-2-(4-iodoanilino)-4-pyrrol-1-ylbenzamide?
The IUPAC name of 5-bromo-N-(cyclopropylmethoxy)-2-(4-iodoanilino)-4-pyrrol-1-ylbenzamide (CID 139878902) is 5-bromo-N-(cyclopropylmethoxy)-2-(4-iodoanilino)-4-pyrrol-1-ylbenzamide.
What is the SMILES notation for 5-bromo-N-(cyclopropylmethoxy)-2-(4-iodoanilino)-4-pyrrol-1-ylbenzamide?
The canonical SMILES for 5-bromo-N-(cyclopropylmethoxy)-2-(4-iodoanilino)-4-pyrrol-1-ylbenzamide is O=C(NOCC1CC1)c1cc(Br)c(-n2cccc2)cc1Nc1ccc(I)cc1.
What is the InChIKey of 5-bromo-N-(cyclopropylmethoxy)-2-(4-iodoanilino)-4-pyrrol-1-ylbenzamide?
The InChIKey is VNBGSXNWUMDRNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrIN3O2/c22-18-11-17(21(27)25-28-13-14-3-4-14)19(12-20(18)26-9-1-2-10-26)24-16-7-5-15(23)6-8-16/h1-2,5-12,14,24H,3-4,13H2,(H,25,27).
What are the key properties of 5-bromo-N-(cyclopropylmethoxy)-2-(4-iodoanilino)-4-pyrrol-1-ylbenzamide?
5-bromo-N-(cyclopropylmethoxy)-2-(4-iodoanilino)-4-pyrrol-1-ylbenzamide has a molecular weight of 552.21 g/mol, XLogP of 5.66, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(cyclopropylmethoxy)-2-(4-iodoanilino)-4-pyrrol-1-ylbenzamide is sourced from PubChem (CID 139878902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).