ethyl 6-[4-[[4-nitro-3-(trifluoromethyl)benzoyl]amino]phenyl]-1H-indazole-3-carboxylate;1-ethyl-6-[4-[[4-nitro-3-(trifluoromethyl)benzoyl]amino]phenyl]indazole-3-carboxylic acid

C48H34F6N8O10 — CID 159618007

IUPACethyl 6-[4-[[4-nitro-3-(trifluoromethyl)benzoyl]amino]phenyl]-1H-indazole-3-carboxylate;1-ethyl-6-[4-[[4-nitro-3-(trifluoromethyl)benzoyl]amino]phenyl]indazole-3-carboxylic acid
SMILESCCOC(=O)c1n[nH]c2cc(-c3ccc(NC(=O)c4ccc([N+](=O)[O-])c(C(F)(F)F)c4)cc3)ccc12.CCn1nc(C(=O)O)c2ccc(-c3ccc(NC(=O)c4ccc([N+](=O)[O-])c(C(F)(F)F)c4)cc3)cc21
InChIInChI=1S/2C24H17F3N4O5/c1-2-36-23(33)21-17-9-5-14(12-19(17)29-30-21)13-3-7-16(8-4-13)28-22(32)15-6-10-20(31(34)35)18(11-15)24(25,26)27;1-2-30-20-12-14(5-9-17(20)21(29-30)23(33)34)13-3-7-16(8-4-13)28-22(32)15-6-10-19(31(35)36)18(11-15)24(25,26)27/h3-12H,2H2,1H3,(H,28,32)(H,29,30);3-12H,2H2,1H3,(H,28,32)(H,33,34)
InChIKeyMNNKALKKJNXVNK-UHFFFAOYSA-N
MW996.83 g/mol
LogP11.19
Rot. Bonds12

About ethyl 6-[4-[[4-nitro-3-(trifluoromethyl)benzoyl]amino]phenyl]-1H-indazole-3-carboxylate;1-ethyl-6-[4-[[4-nitro-3-(trifluoromethyl)benzoyl]amino]phenyl]indazole-3-carboxylic acid

ethyl 6-[4-[[4-nitro-3-(trifluoromethyl)benzoyl]amino]phenyl]-1H-indazole-3-carboxylate;1-ethyl-6-[4-[[4-nitro-3-(trifluoromethyl)benzoyl]amino]phenyl]indazole-3-carboxylic acid (PubChem CID 159618007) has the molecular formula C48H34F6N8O10 and a molecular weight of 996.83 g/mol. Its IUPAC name is ethyl 6-[4-[[4-nitro-3-(trifluoromethyl)benzoyl]amino]phenyl]-1H-indazole-3-carboxylate;1-ethyl-6-[4-[[4-nitro-3-(trifluoromethyl)benzoyl]amino]phenyl]indazole-3-carboxylic acid.

Molecular Properties

Compound Nameethyl 6-[4-[[4-nitro-3-(trifluoromethyl)benzoyl]amino]phenyl]-1H-indazole-3-carboxylate;1-ethyl-6-[4-[[4-nitro-3-(trifluoromethyl)benzoyl]amino]phenyl]indazole-3-carboxylic acid
PubChem CID159618007
Molecular FormulaC48H34F6N8O10
Molecular Weight996.83 g/mol
Exact Mass996.23
IUPAC Nameethyl 6-[4-[[4-nitro-3-(trifluoromethyl)benzoyl]amino]phenyl]-1H-indazole-3-carboxylate;1-ethyl-6-[4-[[4-nitro-3-(trifluoromethyl)benzoyl]amino]phenyl]indazole-3-carboxylic acid
SMILESCCOC(=O)c1n[nH]c2cc(-c3ccc(NC(=O)c4ccc([N+](=O)[O-])c(C(F)(F)F)c4)cc3)ccc12.CCn1nc(C(=O)O)c2ccc(-c3ccc(NC(=O)c4ccc([N+](=O)[O-])c(C(F)(F)F)c4)cc3)cc21
InChIInChI=1S/2C24H17F3N4O5/c1-2-36-23(33)21-17-9-5-14(12-19(17)29-30-21)13-3-7-16(8-4-13)28-22(32)15-6-10-20(31(34)35)18(11-15)24(25,26)27;1-2-30-20-12-14(5-9-17(20)21(29-30)23(33)34)13-3-7-16(8-4-13)28-22(32)15-6-10-19(31(35)36)18(11-15)24(25,26)27/h3-12H,2H2,1H3,(H,28,32)(H,29,30);3-12H,2H2,1H3,(H,28,32)(H,33,34)
InChIKeyMNNKALKKJNXVNK-UHFFFAOYSA-N
XLogP11.19
TPSA254.58 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500996.83
LogP ≤ 511.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze ethyl 6-[4-[[4-nitro-3-(trifluoromethyl)benzoyl]amino]phenyl]-1H-indazole-3-carboxylate;1-ethyl-6-[4-[[4-nitro-3-(trifluoromethyl)benzoyl]amino]phenyl]indazole-3-carboxylic acid with MolForge

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Related Compounds

ethyl 6-[4-[[4-nitro-3-(trifluoromethyl)benzoyl]amino]phenyl]-1H-indazole-3-carboxylate
CID 46234714
6-[4-[[4-nitro-3-(trifluoromethyl)benzoyl]amino]phenyl]-1H-indazole-3-carboxylic acid
CID 68621511
ethyl 6-[4-[[4-nitroso-3-(trifluoromethyl)benzoyl]amino]phenyl]-1H-indazole-3-carboxylate
CID 88357643
ethyl 6-[3-[[3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]-1H-indazole-3-carboxylate;1-ethyl-6-[3-[[3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]indazole-3-carboxylic acid
CID 159246112
ethyl 6-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-1H-indazole-3-carboxylate;1-ethyl-6-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]indazole-3-carboxylic acid
CID 160707428
methyl 4-[(1S)-1-[[1-(oxan-2-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]ethyl]benzoate;methyl 4-[(1S)-1-[[4-[[4-(trifluoromethyl)phenyl]methyl]-1H-indazole-3-carbonyl]amino]ethyl]benzoate
CID 167559259
methyl 4-[(1S)-1-aminoethyl]benzoate;methyl 4-[(1S)-1-[[2-(2-methylpropyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]ethyl]benzoate;2-(2-methylpropyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylic acid
CID 167561286
sodium;methyl 4-[(1S)-1-[[1-propan-2-yl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]ethyl]benzoate;4-[(1S)-1-[[1-propan-2-yl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]ethyl]benzoic acid;hydroxide
CID 167579612
1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylic acid;methyl 4-[(1S)-1-aminoethyl]benzoate;methyl 4-[(1S)-1-[[1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]ethyl]benzoate
CID 167580384
methyl 4-[(1S)-1-aminoethyl]benzoate;methyl 4-[(1S)-1-[[1-(2-methylpropyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]ethyl]benzoate;1-(2-methylpropyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylic acid
CID 167592036
methyl 4-[(1S)-1-aminoethyl]benzoate;methyl 4-[(1S)-1-[[1-propan-2-yl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]ethyl]benzoate;1-propan-2-yl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylic acid
CID 167592245
methyl 4-[(1S)-1-aminoethyl]benzoate;methyl 4-[(1S)-1-[[1-(oxan-2-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]ethyl]benzoate;1-(oxan-2-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylic acid
CID 167654686

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[4-[[4-nitro-3-(trifluoromethyl)benzoyl]amino]phenyl]-1H-indazole-3-carboxylate;1-ethyl-6-[4-[[4-nitro-3-(trifluoromethyl)benzoyl]amino]phenyl]indazole-3-carboxylic acid?
The IUPAC name of ethyl 6-[4-[[4-nitro-3-(trifluoromethyl)benzoyl]amino]phenyl]-1H-indazole-3-carboxylate;1-ethyl-6-[4-[[4-nitro-3-(trifluoromethyl)benzoyl]amino]phenyl]indazole-3-carboxylic acid (CID 159618007) is ethyl 6-[4-[[4-nitro-3-(trifluoromethyl)benzoyl]amino]phenyl]-1H-indazole-3-carboxylate;1-ethyl-6-[4-[[4-nitro-3-(trifluoromethyl)benzoyl]amino]phenyl]indazole-3-carboxylic acid.
What is the SMILES notation for ethyl 6-[4-[[4-nitro-3-(trifluoromethyl)benzoyl]amino]phenyl]-1H-indazole-3-carboxylate;1-ethyl-6-[4-[[4-nitro-3-(trifluoromethyl)benzoyl]amino]phenyl]indazole-3-carboxylic acid?
The canonical SMILES for ethyl 6-[4-[[4-nitro-3-(trifluoromethyl)benzoyl]amino]phenyl]-1H-indazole-3-carboxylate;1-ethyl-6-[4-[[4-nitro-3-(trifluoromethyl)benzoyl]amino]phenyl]indazole-3-carboxylic acid is CCOC(=O)c1n[nH]c2cc(-c3ccc(NC(=O)c4ccc([N+](=O)[O-])c(C(F)(F)F)c4)cc3)ccc12.CCn1nc(C(=O)O)c2ccc(-c3ccc(NC(=O)c4ccc([N+](=O)[O-])c(C(F)(F)F)c4)cc3)cc21.
What is the InChIKey of ethyl 6-[4-[[4-nitro-3-(trifluoromethyl)benzoyl]amino]phenyl]-1H-indazole-3-carboxylate;1-ethyl-6-[4-[[4-nitro-3-(trifluoromethyl)benzoyl]amino]phenyl]indazole-3-carboxylic acid?
The InChIKey is MNNKALKKJNXVNK-UHFFFAOYSA-N. The full InChI is InChI=1S/2C24H17F3N4O5/c1-2-36-23(33)21-17-9-5-14(12-19(17)29-30-21)13-3-7-16(8-4-13)28-22(32)15-6-10-20(31(34)35)18(11-15)24(25,26)27;1-2-30-20-12-14(5-9-17(20)21(29-30)23(33)34)13-3-7-16(8-4-13)28-22(32)15-6-10-19(31(35)36)18(11-15)24(25,26)27/h3-12H,2H2,1H3,(H,28,32)(H,29,30);3-12H,2H2,1H3,(H,28,32)(H,33,34).
What are the key properties of ethyl 6-[4-[[4-nitro-3-(trifluoromethyl)benzoyl]amino]phenyl]-1H-indazole-3-carboxylate;1-ethyl-6-[4-[[4-nitro-3-(trifluoromethyl)benzoyl]amino]phenyl]indazole-3-carboxylic acid?
ethyl 6-[4-[[4-nitro-3-(trifluoromethyl)benzoyl]amino]phenyl]-1H-indazole-3-carboxylate;1-ethyl-6-[4-[[4-nitro-3-(trifluoromethyl)benzoyl]amino]phenyl]indazole-3-carboxylic acid has a molecular weight of 996.83 g/mol, XLogP of 11.19, 12 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[4-[[4-nitro-3-(trifluoromethyl)benzoyl]amino]phenyl]-1H-indazole-3-carboxylate;1-ethyl-6-[4-[[4-nitro-3-(trifluoromethyl)benzoyl]amino]phenyl]indazole-3-carboxylic acid is sourced from PubChem (CID 159618007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).