tert-butyl 6-[[2-[(4-tert-butylbenzoyl)amino]-4-nitrobenzoyl]amino]-1H-indazole-3-carboxylate

C30H31N5O6 — CID 70067994

IUPACtert-butyl 6-[[2-[(4-tert-butylbenzoyl)amino]-4-nitrobenzoyl]amino]-1H-indazole-3-carboxylate
SMILESCC(C)(C)OC(=O)c1n[nH]c2cc(NC(=O)c3ccc([N+](=O)[O-])cc3NC(=O)c3ccc(C(C)(C)C)cc3)ccc12
InChIInChI=1S/C30H31N5O6/c1-29(2,3)18-9-7-17(8-10-18)26(36)32-23-16-20(35(39)40)12-14-22(23)27(37)31-19-11-13-21-24(15-19)33-34-25(21)28(38)41-30(4,5)6/h7-16H,1-6H3,(H,31,37)(H,32,36)(H,33,34)
InChIKeyGHLYEQZFWDCKBI-UHFFFAOYSA-N
MW557.61 g/mol
LogP6.23
Rot. Bonds6

About tert-butyl 6-[[2-[(4-tert-butylbenzoyl)amino]-4-nitrobenzoyl]amino]-1H-indazole-3-carboxylate

tert-butyl 6-[[2-[(4-tert-butylbenzoyl)amino]-4-nitrobenzoyl]amino]-1H-indazole-3-carboxylate (PubChem CID 70067994) has the molecular formula C30H31N5O6 and a molecular weight of 557.61 g/mol. Its IUPAC name is tert-butyl 6-[[2-[(4-tert-butylbenzoyl)amino]-4-nitrobenzoyl]amino]-1H-indazole-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-[[2-[(4-tert-butylbenzoyl)amino]-4-nitrobenzoyl]amino]-1H-indazole-3-carboxylate
PubChem CID70067994
Molecular FormulaC30H31N5O6
Molecular Weight557.61 g/mol
Exact Mass557.23
IUPAC Nametert-butyl 6-[[2-[(4-tert-butylbenzoyl)amino]-4-nitrobenzoyl]amino]-1H-indazole-3-carboxylate
SMILESCC(C)(C)OC(=O)c1n[nH]c2cc(NC(=O)c3ccc([N+](=O)[O-])cc3NC(=O)c3ccc(C(C)(C)C)cc3)ccc12
InChIInChI=1S/C30H31N5O6/c1-29(2,3)18-9-7-17(8-10-18)26(36)32-23-16-20(35(39)40)12-14-22(23)27(37)31-19-11-13-21-24(15-19)33-34-25(21)28(38)41-30(4,5)6/h7-16H,1-6H3,(H,31,37)(H,32,36)(H,33,34)
InChIKeyGHLYEQZFWDCKBI-UHFFFAOYSA-N
XLogP6.23
TPSA156.32 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.61
LogP ≤ 56.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 6-[(2-amino-3-methoxybenzoyl)amino]-1H-indazole-3-carboxylate
CID 70068484
tert-butyl 6-[[2-[(4-tert-butylbenzoyl)amino]-5-nitrobenzoyl]amino]indole-1-carboxylate
CID 18373163
methyl 4-nitro-2-[[4-(trifluoromethyl)benzoyl]amino]benzoate
CID 69206811
tert-butyl 2-(4-fluoroanilino)-4-nitrobenzoate
CID 68965268
N-(2-acetyl-5-nitrophenyl)benzamide
CID 154214171
4-acetamido-2-[(4-tert-butylbenzoyl)amino]-N-(4-methoxyphenyl)benzamide
CID 11798169
4-nitro-2-(pyridine-4-carbonylamino)benzoic acid
CID 63111000
methyl 5-[(4-cyanobenzoyl)amino]-1H-indazole-3-carboxylate
CID 35372978
N-[4-methyl-3-[(4-nitrobenzoyl)amino]phenyl]-4-nitrobenzamide
CID 4607530
4-(2,2-dimethylpropanoylamino)-N-(2-hydroxy-5-nitrophenyl)benzamide
CID 3323180
2-[(4-tert-butylbenzoyl)amino]-N-(1H-indazol-6-yl)-4-[methoxy(sulfanyloxy)amino]benzamide
CID 18345259
5-nitro-N-(4-propan-2-yloxyphenyl)-1H-indazole-3-carboxamide
CID 60516598

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[[2-[(4-tert-butylbenzoyl)amino]-4-nitrobenzoyl]amino]-1H-indazole-3-carboxylate?
The IUPAC name of tert-butyl 6-[[2-[(4-tert-butylbenzoyl)amino]-4-nitrobenzoyl]amino]-1H-indazole-3-carboxylate (CID 70067994) is tert-butyl 6-[[2-[(4-tert-butylbenzoyl)amino]-4-nitrobenzoyl]amino]-1H-indazole-3-carboxylate.
What is the SMILES notation for tert-butyl 6-[[2-[(4-tert-butylbenzoyl)amino]-4-nitrobenzoyl]amino]-1H-indazole-3-carboxylate?
The canonical SMILES for tert-butyl 6-[[2-[(4-tert-butylbenzoyl)amino]-4-nitrobenzoyl]amino]-1H-indazole-3-carboxylate is CC(C)(C)OC(=O)c1n[nH]c2cc(NC(=O)c3ccc([N+](=O)[O-])cc3NC(=O)c3ccc(C(C)(C)C)cc3)ccc12.
What is the InChIKey of tert-butyl 6-[[2-[(4-tert-butylbenzoyl)amino]-4-nitrobenzoyl]amino]-1H-indazole-3-carboxylate?
The InChIKey is GHLYEQZFWDCKBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N5O6/c1-29(2,3)18-9-7-17(8-10-18)26(36)32-23-16-20(35(39)40)12-14-22(23)27(37)31-19-11-13-21-24(15-19)33-34-25(21)28(38)41-30(4,5)6/h7-16H,1-6H3,(H,31,37)(H,32,36)(H,33,34).
What are the key properties of tert-butyl 6-[[2-[(4-tert-butylbenzoyl)amino]-4-nitrobenzoyl]amino]-1H-indazole-3-carboxylate?
tert-butyl 6-[[2-[(4-tert-butylbenzoyl)amino]-4-nitrobenzoyl]amino]-1H-indazole-3-carboxylate has a molecular weight of 557.61 g/mol, XLogP of 6.23, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[[2-[(4-tert-butylbenzoyl)amino]-4-nitrobenzoyl]amino]-1H-indazole-3-carboxylate is sourced from PubChem (CID 70067994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).