4-bromoaniline;tert-butyl 3-[(4-bromophenyl)carbamoyl]indazole-1-carboxylate;deuterio(fluoro)methane;1-[(2-methylpropan-2-yl)oxycarbonyl]indazole-3-carboxylic acid

C39H41Br2FN6O7 — CID 157440069

IUPAC4-bromoaniline;tert-butyl 3-[(4-bromophenyl)carbamoyl]indazole-1-carboxylate;deuterio(fluoro)methane;1-[(2-methylpropan-2-yl)oxycarbonyl]indazole-3-carboxylic acid
SMILESCC(C)(C)OC(=O)n1nc(C(=O)Nc2ccc(Br)cc2)c2ccccc21.CC(C)(C)OC(=O)n1nc(C(=O)O)c2ccccc21.Nc1ccc(Br)cc1.[2H]CF
InChIInChI=1S/C19H18BrN3O3.C13H14N2O4.C6H6BrN.CH3F/c1-19(2,3)26-18(25)23-15-7-5-4-6-14(15)16(22-23)17(24)21-13-10-8-12(20)9-11-13;1-13(2,3)19-12(18)15-9-7-5-4-6-8(9)10(14-15)11(16)17;7-5-1-3-6(8)4-2-5;1-2/h4-11H,1-3H3,(H,21,24);4-7H,1-3H3,(H,16,17);1-4H,8H2;1H3/i;;;1D
InChIKeyBROIXKATTSZWRF-PBJKEDEQSA-N
MW885.60 g/mol
LogP9.97
Rot. Bonds3

About 4-bromoaniline;tert-butyl 3-[(4-bromophenyl)carbamoyl]indazole-1-carboxylate;deuterio(fluoro)methane;1-[(2-methylpropan-2-yl)oxycarbonyl]indazole-3-carboxylic acid

4-bromoaniline;tert-butyl 3-[(4-bromophenyl)carbamoyl]indazole-1-carboxylate;deuterio(fluoro)methane;1-[(2-methylpropan-2-yl)oxycarbonyl]indazole-3-carboxylic acid (PubChem CID 157440069) has the molecular formula C39H41Br2FN6O7 and a molecular weight of 885.60 g/mol. Its IUPAC name is 4-bromoaniline;tert-butyl 3-[(4-bromophenyl)carbamoyl]indazole-1-carboxylate;deuterio(fluoro)methane;1-[(2-methylpropan-2-yl)oxycarbonyl]indazole-3-carboxylic acid.

Molecular Properties

Compound Name4-bromoaniline;tert-butyl 3-[(4-bromophenyl)carbamoyl]indazole-1-carboxylate;deuterio(fluoro)methane;1-[(2-methylpropan-2-yl)oxycarbonyl]indazole-3-carboxylic acid
PubChem CID157440069
Molecular FormulaC39H41Br2FN6O7
Molecular Weight885.60 g/mol
Exact Mass883.15
IUPAC Name4-bromoaniline;tert-butyl 3-[(4-bromophenyl)carbamoyl]indazole-1-carboxylate;deuterio(fluoro)methane;1-[(2-methylpropan-2-yl)oxycarbonyl]indazole-3-carboxylic acid
SMILESCC(C)(C)OC(=O)n1nc(C(=O)Nc2ccc(Br)cc2)c2ccccc21.CC(C)(C)OC(=O)n1nc(C(=O)O)c2ccccc21.Nc1ccc(Br)cc1.[2H]CF
InChIInChI=1S/C19H18BrN3O3.C13H14N2O4.C6H6BrN.CH3F/c1-19(2,3)26-18(25)23-15-7-5-4-6-14(15)16(22-23)17(24)21-13-10-8-12(20)9-11-13;1-13(2,3)19-12(18)15-9-7-5-4-6-8(9)10(14-15)11(16)17;7-5-1-3-6(8)4-2-5;1-2/h4-11H,1-3H3,(H,21,24);4-7H,1-3H3,(H,16,17);1-4H,8H2;1H3/i;;;1D
InChIKeyBROIXKATTSZWRF-PBJKEDEQSA-N
XLogP9.97
TPSA180.66 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500885.60
LogP ≤ 59.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

5-bromo-1-[(tert-butoxy)carbonyl]-1H-indazole-3-carboxylic acid
CID 126623720
3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-1-(1-phenylethyl)indazole-3-carboxamide;1-(1-phenylethyl)indazole-3-carboxylic acid
CID 160324677
magnesium;N-(4-bromophenyl)-1-(3-hydroxy-3-methylbutyl)indazole-3-carboxamide;carbanide;methyl 3-[3-[(4-bromophenyl)carbamoyl]indazol-1-yl]propanoate;chloride
CID 160339806
6-amino-5-bromo-2-(4-fluorophenyl)indazole-3-carboxylic acid;6-amino-5-bromo-2-(4-fluorophenyl)-N-methylindazole-3-carboxamide;methanamine
CID 161186111
N-(4-bromophenyl)-1H-indazole-3-carboxamide;tert-butyl 3-[(4-bromophenyl)carbamoyl]indazole-1-carboxylate
CID 161365405
1-(3-Bromophenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide;1-(3-bromophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid
CID 161845767
5-bromo-1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]indazole-3-carboxylic acid
CID 175498358
5-Bromo-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]indazole-3-carboxylic acid
CID 175498359
5-bromo-1-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]indazole-3-carboxylic acid
CID 175498543

Frequently Asked Questions

What is the IUPAC name of 4-bromoaniline;tert-butyl 3-[(4-bromophenyl)carbamoyl]indazole-1-carboxylate;deuterio(fluoro)methane;1-[(2-methylpropan-2-yl)oxycarbonyl]indazole-3-carboxylic acid?
The IUPAC name of 4-bromoaniline;tert-butyl 3-[(4-bromophenyl)carbamoyl]indazole-1-carboxylate;deuterio(fluoro)methane;1-[(2-methylpropan-2-yl)oxycarbonyl]indazole-3-carboxylic acid (CID 157440069) is 4-bromoaniline;tert-butyl 3-[(4-bromophenyl)carbamoyl]indazole-1-carboxylate;deuterio(fluoro)methane;1-[(2-methylpropan-2-yl)oxycarbonyl]indazole-3-carboxylic acid.
What is the SMILES notation for 4-bromoaniline;tert-butyl 3-[(4-bromophenyl)carbamoyl]indazole-1-carboxylate;deuterio(fluoro)methane;1-[(2-methylpropan-2-yl)oxycarbonyl]indazole-3-carboxylic acid?
The canonical SMILES for 4-bromoaniline;tert-butyl 3-[(4-bromophenyl)carbamoyl]indazole-1-carboxylate;deuterio(fluoro)methane;1-[(2-methylpropan-2-yl)oxycarbonyl]indazole-3-carboxylic acid is CC(C)(C)OC(=O)n1nc(C(=O)Nc2ccc(Br)cc2)c2ccccc21.CC(C)(C)OC(=O)n1nc(C(=O)O)c2ccccc21.Nc1ccc(Br)cc1.[2H]CF.
What is the InChIKey of 4-bromoaniline;tert-butyl 3-[(4-bromophenyl)carbamoyl]indazole-1-carboxylate;deuterio(fluoro)methane;1-[(2-methylpropan-2-yl)oxycarbonyl]indazole-3-carboxylic acid?
The InChIKey is BROIXKATTSZWRF-PBJKEDEQSA-N. The full InChI is InChI=1S/C19H18BrN3O3.C13H14N2O4.C6H6BrN.CH3F/c1-19(2,3)26-18(25)23-15-7-5-4-6-14(15)16(22-23)17(24)21-13-10-8-12(20)9-11-13;1-13(2,3)19-12(18)15-9-7-5-4-6-8(9)10(14-15)11(16)17;7-5-1-3-6(8)4-2-5;1-2/h4-11H,1-3H3,(H,21,24);4-7H,1-3H3,(H,16,17);1-4H,8H2;1H3/i;;;1D.
What are the key properties of 4-bromoaniline;tert-butyl 3-[(4-bromophenyl)carbamoyl]indazole-1-carboxylate;deuterio(fluoro)methane;1-[(2-methylpropan-2-yl)oxycarbonyl]indazole-3-carboxylic acid?
4-bromoaniline;tert-butyl 3-[(4-bromophenyl)carbamoyl]indazole-1-carboxylate;deuterio(fluoro)methane;1-[(2-methylpropan-2-yl)oxycarbonyl]indazole-3-carboxylic acid has a molecular weight of 885.60 g/mol, XLogP of 9.97, 3 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromoaniline;tert-butyl 3-[(4-bromophenyl)carbamoyl]indazole-1-carboxylate;deuterio(fluoro)methane;1-[(2-methylpropan-2-yl)oxycarbonyl]indazole-3-carboxylic acid is sourced from PubChem (CID 157440069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).