tert-butyl 6-[[2-[(4-tert-butylbenzoyl)amino]-5-nitrobenzoyl]amino]indole-1-carboxylate

C31H32N4O6 — CID 18373163

IUPACtert-butyl 6-[[2-[(4-tert-butylbenzoyl)amino]-5-nitrobenzoyl]amino]indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1ccc2ccc(NC(=O)c3cc([N+](=O)[O-])ccc3NC(=O)c3ccc(C(C)(C)C)cc3)cc21
InChIInChI=1S/C31H32N4O6/c1-30(2,3)21-10-7-20(8-11-21)27(36)33-25-14-13-23(35(39)40)18-24(25)28(37)32-22-12-9-19-15-16-34(26(19)17-22)29(38)41-31(4,5)6/h7-18H,1-6H3,(H,32,37)(H,33,36)
InChIKeyWHXCSXJCWALICD-UHFFFAOYSA-N
MW556.62 g/mol
LogP7.13
Rot. Bonds5

About tert-butyl 6-[[2-[(4-tert-butylbenzoyl)amino]-5-nitrobenzoyl]amino]indole-1-carboxylate

tert-butyl 6-[[2-[(4-tert-butylbenzoyl)amino]-5-nitrobenzoyl]amino]indole-1-carboxylate (PubChem CID 18373163) has the molecular formula C31H32N4O6 and a molecular weight of 556.62 g/mol. Its IUPAC name is tert-butyl 6-[[2-[(4-tert-butylbenzoyl)amino]-5-nitrobenzoyl]amino]indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-[[2-[(4-tert-butylbenzoyl)amino]-5-nitrobenzoyl]amino]indole-1-carboxylate
PubChem CID18373163
Molecular FormulaC31H32N4O6
Molecular Weight556.62 g/mol
Exact Mass556.23
IUPAC Nametert-butyl 6-[[2-[(4-tert-butylbenzoyl)amino]-5-nitrobenzoyl]amino]indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1ccc2ccc(NC(=O)c3cc([N+](=O)[O-])ccc3NC(=O)c3ccc(C(C)(C)C)cc3)cc21
InChIInChI=1S/C31H32N4O6/c1-30(2,3)21-10-7-20(8-11-21)27(36)33-25-14-13-23(35(39)40)18-24(25)28(37)32-22-12-9-19-15-16-34(26(19)17-22)29(38)41-31(4,5)6/h7-18H,1-6H3,(H,32,37)(H,33,36)
InChIKeyWHXCSXJCWALICD-UHFFFAOYSA-N
XLogP7.13
TPSA132.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.62
LogP ≤ 57.13
H-Bond Donors ≤ 52
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-aminoindole-1-carboxylate;tert-butyl 6-nitroindole-1-carboxylate;molecular hydrogen
CID 158779488
tert-butyl 6-[[2-[(4-tert-butylbenzoyl)amino]-4-nitrobenzoyl]amino]-1H-indazole-3-carboxylate
CID 70067994
2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-nitrobenzoic acid
CID 18405577
2-chloro-N-[4-[(4-methoxyphenyl)carbamoyl]phenyl]-5-nitrobenzamide
CID 26252770
N-(4-methoxyphenyl)-2-(methylamino)-5-nitrobenzamide
CID 4296283
N-[4-methyl-3-[(4-nitrobenzoyl)amino]phenyl]-4-nitrobenzamide
CID 4607530
5-amino-2-[(4-tert-butylbenzoyl)amino]-N-(4-methoxyphenyl)benzamide
CID 10645629
(4-methylbenzoyl) 2-[(4-methylbenzoyl)amino]-5-nitrobenzoate
CID 10002085
4-tert-butyl-N-(1-methylindol-5-yl)benzamide
CID 70990201
4-benzamido-N-(2-methoxy-4-nitrophenyl)benzamide
CID 17153277
2-hydrazinyl-N-(4-methylphenyl)-5-nitrobenzamide
CID 62241799
5-hydroxy-2-[(4-nitrobenzoyl)amino]benzoic acid
CID 4982404

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[[2-[(4-tert-butylbenzoyl)amino]-5-nitrobenzoyl]amino]indole-1-carboxylate?
The IUPAC name of tert-butyl 6-[[2-[(4-tert-butylbenzoyl)amino]-5-nitrobenzoyl]amino]indole-1-carboxylate (CID 18373163) is tert-butyl 6-[[2-[(4-tert-butylbenzoyl)amino]-5-nitrobenzoyl]amino]indole-1-carboxylate.
What is the SMILES notation for tert-butyl 6-[[2-[(4-tert-butylbenzoyl)amino]-5-nitrobenzoyl]amino]indole-1-carboxylate?
The canonical SMILES for tert-butyl 6-[[2-[(4-tert-butylbenzoyl)amino]-5-nitrobenzoyl]amino]indole-1-carboxylate is CC(C)(C)OC(=O)n1ccc2ccc(NC(=O)c3cc([N+](=O)[O-])ccc3NC(=O)c3ccc(C(C)(C)C)cc3)cc21.
What is the InChIKey of tert-butyl 6-[[2-[(4-tert-butylbenzoyl)amino]-5-nitrobenzoyl]amino]indole-1-carboxylate?
The InChIKey is WHXCSXJCWALICD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N4O6/c1-30(2,3)21-10-7-20(8-11-21)27(36)33-25-14-13-23(35(39)40)18-24(25)28(37)32-22-12-9-19-15-16-34(26(19)17-22)29(38)41-31(4,5)6/h7-18H,1-6H3,(H,32,37)(H,33,36).
What are the key properties of tert-butyl 6-[[2-[(4-tert-butylbenzoyl)amino]-5-nitrobenzoyl]amino]indole-1-carboxylate?
tert-butyl 6-[[2-[(4-tert-butylbenzoyl)amino]-5-nitrobenzoyl]amino]indole-1-carboxylate has a molecular weight of 556.62 g/mol, XLogP of 7.13, 5 rotatable bonds, 2 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]-5-nitrobenzoyl]amino]indole-1-carboxylate is sourced from PubChem (CID 18373163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).