6-[3-[(5-bromothiophene-2-carbonyl)amino]phenyl]-1H-indazole-3-carboxylic acid

C19H12BrN3O3S — CID 68622241

IUPAC6-[3-[(5-bromothiophene-2-carbonyl)amino]phenyl]-1H-indazole-3-carboxylic acid
SMILESO=C(Nc1cccc(-c2ccc3c(C(=O)O)n[nH]c3c2)c1)c1ccc(Br)s1
InChIInChI=1S/C19H12BrN3O3S/c20-16-7-6-15(27-16)18(24)21-12-3-1-2-10(8-12)11-4-5-13-14(9-11)22-23-17(13)19(25)26/h1-9H,(H,21,24)(H,22,23)(H,25,26)
InChIKeyYDUILYCEDPREFJ-UHFFFAOYSA-N
MW442.29 g/mol
LogP5.00
Rot. Bonds4

About 6-[3-[(5-bromothiophene-2-carbonyl)amino]phenyl]-1H-indazole-3-carboxylic acid

6-[3-[(5-bromothiophene-2-carbonyl)amino]phenyl]-1H-indazole-3-carboxylic acid (PubChem CID 68622241) has the molecular formula C19H12BrN3O3S and a molecular weight of 442.29 g/mol. Its IUPAC name is 6-[3-[(5-bromothiophene-2-carbonyl)amino]phenyl]-1H-indazole-3-carboxylic acid.

Molecular Properties

Compound Name6-[3-[(5-bromothiophene-2-carbonyl)amino]phenyl]-1H-indazole-3-carboxylic acid
PubChem CID68622241
Molecular FormulaC19H12BrN3O3S
Molecular Weight442.29 g/mol
Exact Mass440.98
IUPAC Name6-[3-[(5-bromothiophene-2-carbonyl)amino]phenyl]-1H-indazole-3-carboxylic acid
SMILESO=C(Nc1cccc(-c2ccc3c(C(=O)O)n[nH]c3c2)c1)c1ccc(Br)s1
InChIInChI=1S/C19H12BrN3O3S/c20-16-7-6-15(27-16)18(24)21-12-3-1-2-10(8-12)11-4-5-13-14(9-11)22-23-17(13)19(25)26/h1-9H,(H,21,24)(H,22,23)(H,25,26)
InChIKeyYDUILYCEDPREFJ-UHFFFAOYSA-N
XLogP5.00
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.29
LogP ≤ 55.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

6-phenyl-1H-indazole-3-carboxylic acid
CID 74892779
5-bromo-N-[3-(1,3-thiazol-2-yl)phenyl]thiophene-2-carboxamide
CID 47336929
5-bromo-N-[3-(1,3,4-oxadiazol-2-yl)phenyl]thiophene-2-carboxamide
CID 60732690
6-(4-iodophenyl)-1H-indazole-3-carboxylic acid
CID 70882113
2-N,5-N-bis(3-bromophenyl)thiophene-2,5-dicarboxamide
CID 23881595
5-bromo-N-(3-propan-2-ylphenyl)thiophene-2-carboxamide
CID 42236342
5-bromo-N-(2-phenylpyrimidin-5-yl)thiophene-2-carboxamide
CID 46439802
5-bromo-N-[3-(propanoylamino)phenyl]thiophene-2-carboxamide
CID 46568246
ethyl 6-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-1H-indazole-3-carboxylate
CID 46235932
5-bromo-N-[4-(1H-1,2,4-triazol-5-yl)phenyl]thiophene-2-carboxamide
CID 56786334
6-[4-[[4-nitro-3-(trifluoromethyl)benzoyl]amino]phenyl]-1H-indazole-3-carboxylic acid
CID 68621511
6-bromo-1H-indazole-3-carboxylic acid;methyl 6-bromo-1H-indazole-3-carboxylate;molecular hydrogen
CID 159296138

Frequently Asked Questions

What is the IUPAC name of 6-[3-[(5-bromothiophene-2-carbonyl)amino]phenyl]-1H-indazole-3-carboxylic acid?
The IUPAC name of 6-[3-[(5-bromothiophene-2-carbonyl)amino]phenyl]-1H-indazole-3-carboxylic acid (CID 68622241) is 6-[3-[(5-bromothiophene-2-carbonyl)amino]phenyl]-1H-indazole-3-carboxylic acid.
What is the SMILES notation for 6-[3-[(5-bromothiophene-2-carbonyl)amino]phenyl]-1H-indazole-3-carboxylic acid?
The canonical SMILES for 6-[3-[(5-bromothiophene-2-carbonyl)amino]phenyl]-1H-indazole-3-carboxylic acid is O=C(Nc1cccc(-c2ccc3c(C(=O)O)n[nH]c3c2)c1)c1ccc(Br)s1.
What is the InChIKey of 6-[3-[(5-bromothiophene-2-carbonyl)amino]phenyl]-1H-indazole-3-carboxylic acid?
The InChIKey is YDUILYCEDPREFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12BrN3O3S/c20-16-7-6-15(27-16)18(24)21-12-3-1-2-10(8-12)11-4-5-13-14(9-11)22-23-17(13)19(25)26/h1-9H,(H,21,24)(H,22,23)(H,25,26).
What are the key properties of 6-[3-[(5-bromothiophene-2-carbonyl)amino]phenyl]-1H-indazole-3-carboxylic acid?
6-[3-[(5-bromothiophene-2-carbonyl)amino]phenyl]-1H-indazole-3-carboxylic acid has a molecular weight of 442.29 g/mol, XLogP of 5.00, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[(5-bromothiophene-2-carbonyl)amino]phenyl]-1H-indazole-3-carboxylic acid is sourced from PubChem (CID 68622241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).