(5-bromo-2-fluorophenyl)-(1H-pyrrol-2-yl)methanone;5-bromo-3-(1H-pyrrol-2-yl)-1H-indazole

C22H15Br2FN4O — CID 158603068

IUPAC(5-bromo-2-fluorophenyl)-(1H-pyrrol-2-yl)methanone;5-bromo-3-(1H-pyrrol-2-yl)-1H-indazole
SMILESBrc1ccc2[nH]nc(-c3ccc[nH]3)c2c1.O=C(c1ccc[nH]1)c1cc(Br)ccc1F
InChIInChI=1S/C11H7BrFNO.C11H8BrN3/c12-7-3-4-9(13)8(6-7)11(15)10-2-1-5-14-10;12-7-3-4-9-8(6-7)11(15-14-9)10-2-1-5-13-10/h1-6,14H;1-6,13H,(H,14,15)
InChIKeyHVWMCPJSYZCYBK-UHFFFAOYSA-N
MW530.20 g/mol
LogP6.47
Rot. Bonds3

About (5-bromo-2-fluorophenyl)-(1H-pyrrol-2-yl)methanone;5-bromo-3-(1H-pyrrol-2-yl)-1H-indazole

(5-bromo-2-fluorophenyl)-(1H-pyrrol-2-yl)methanone;5-bromo-3-(1H-pyrrol-2-yl)-1H-indazole (PubChem CID 158603068) has the molecular formula C22H15Br2FN4O and a molecular weight of 530.20 g/mol. Its IUPAC name is (5-bromo-2-fluorophenyl)-(1H-pyrrol-2-yl)methanone;5-bromo-3-(1H-pyrrol-2-yl)-1H-indazole.

Molecular Properties

Compound Name(5-bromo-2-fluorophenyl)-(1H-pyrrol-2-yl)methanone;5-bromo-3-(1H-pyrrol-2-yl)-1H-indazole
PubChem CID158603068
Molecular FormulaC22H15Br2FN4O
Molecular Weight530.20 g/mol
Exact Mass527.96
IUPAC Name(5-bromo-2-fluorophenyl)-(1H-pyrrol-2-yl)methanone;5-bromo-3-(1H-pyrrol-2-yl)-1H-indazole
SMILESBrc1ccc2[nH]nc(-c3ccc[nH]3)c2c1.O=C(c1ccc[nH]1)c1cc(Br)ccc1F
InChIInChI=1S/C11H7BrFNO.C11H8BrN3/c12-7-3-4-9(13)8(6-7)11(15)10-2-1-5-14-10;12-7-3-4-9-8(6-7)11(15-14-9)10-2-1-5-13-10/h1-6,14H;1-6,13H,(H,14,15)
InChIKeyHVWMCPJSYZCYBK-UHFFFAOYSA-N
XLogP6.47
TPSA77.33 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.20
LogP ≤ 56.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 140907594
5-bromo-N-[(1R,2S)-2-methyl-1-(1-methylpyrazol-4-yl)cyclopropyl]-1H-indole-2-carboxamide
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CID 146676659
2-(5-bromo-1H-indol-3-yl)-N-[(E)-(6-fluoro-1H-indol-3-yl)methylideneamino]-2-oxoacetamide
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3-(4-fluorophenyl)-N-(1H-indol-3-yl)-1H-pyrazole-5-carboxamide
CID 28732579
5-bromo-N-[1-(1-methylpyrazol-4-yl)cyclopropyl]-1H-indole-2-carboxamide
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5-bromo-N-[(1S,2S)-2-methyl-1-(1-methylpyrazol-4-yl)cyclopropyl]-1H-indole-2-carboxamide
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Frequently Asked Questions

What is the IUPAC name of (5-bromo-2-fluorophenyl)-(1H-pyrrol-2-yl)methanone;5-bromo-3-(1H-pyrrol-2-yl)-1H-indazole?
The IUPAC name of (5-bromo-2-fluorophenyl)-(1H-pyrrol-2-yl)methanone;5-bromo-3-(1H-pyrrol-2-yl)-1H-indazole (CID 158603068) is (5-bromo-2-fluorophenyl)-(1H-pyrrol-2-yl)methanone;5-bromo-3-(1H-pyrrol-2-yl)-1H-indazole.
What is the SMILES notation for (5-bromo-2-fluorophenyl)-(1H-pyrrol-2-yl)methanone;5-bromo-3-(1H-pyrrol-2-yl)-1H-indazole?
The canonical SMILES for (5-bromo-2-fluorophenyl)-(1H-pyrrol-2-yl)methanone;5-bromo-3-(1H-pyrrol-2-yl)-1H-indazole is Brc1ccc2[nH]nc(-c3ccc[nH]3)c2c1.O=C(c1ccc[nH]1)c1cc(Br)ccc1F.
What is the InChIKey of (5-bromo-2-fluorophenyl)-(1H-pyrrol-2-yl)methanone;5-bromo-3-(1H-pyrrol-2-yl)-1H-indazole?
The InChIKey is HVWMCPJSYZCYBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7BrFNO.C11H8BrN3/c12-7-3-4-9(13)8(6-7)11(15)10-2-1-5-14-10;12-7-3-4-9-8(6-7)11(15-14-9)10-2-1-5-13-10/h1-6,14H;1-6,13H,(H,14,15).
What are the key properties of (5-bromo-2-fluorophenyl)-(1H-pyrrol-2-yl)methanone;5-bromo-3-(1H-pyrrol-2-yl)-1H-indazole?
(5-bromo-2-fluorophenyl)-(1H-pyrrol-2-yl)methanone;5-bromo-3-(1H-pyrrol-2-yl)-1H-indazole has a molecular weight of 530.20 g/mol, XLogP of 6.47, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-2-fluorophenyl)-(1H-pyrrol-2-yl)methanone;5-bromo-3-(1H-pyrrol-2-yl)-1H-indazole is sourced from PubChem (CID 158603068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).