N-hydroxy-2-(4-methylphenyl)-1H-indole-7-carboxamide;methyl 2-(4-methylphenyl)-1H-indole-7-carboxylate;methyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-7-carboxylate

C49H49BN4O8 — CID 158166308

IUPACN-hydroxy-2-(4-methylphenyl)-1H-indole-7-carboxamide;methyl 2-(4-methylphenyl)-1H-indole-7-carboxylate;methyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-7-carboxylate
SMILESCOC(=O)c1cccc2cc(-c3ccc(C)cc3)[nH]c12.COC(=O)c1cccc2cc(B3OC(C)(C)C(C)(C)O3)[nH]c12.Cc1ccc(-c2cc3cccc(C(=O)NO)c3[nH]2)cc1
InChIInChI=1S/C17H15NO2.C16H20BNO4.C16H14N2O2/c1-11-6-8-12(9-7-11)15-10-13-4-3-5-14(16(13)18-15)17(19)20-2;1-15(2)16(3,4)22-17(21-15)12-9-10-7-6-8-11(13(10)18-12)14(19)20-5;1-10-5-7-11(8-6-10)14-9-12-3-2-4-13(15(12)17-14)16(19)18-20/h3-10,18H,1-2H3;6-9,18H,1-5H3;2-9,17,20H,1H3,(H,18,19)
InChIKeyFWWPFAUQIJGESH-UHFFFAOYSA-N
MW832.76 g/mol
LogP9.45
Rot. Bonds6

About N-hydroxy-2-(4-methylphenyl)-1H-indole-7-carboxamide;methyl 2-(4-methylphenyl)-1H-indole-7-carboxylate;methyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-7-carboxylate

N-hydroxy-2-(4-methylphenyl)-1H-indole-7-carboxamide;methyl 2-(4-methylphenyl)-1H-indole-7-carboxylate;methyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-7-carboxylate (PubChem CID 158166308) has the molecular formula C49H49BN4O8 and a molecular weight of 832.76 g/mol. Its IUPAC name is N-hydroxy-2-(4-methylphenyl)-1H-indole-7-carboxamide;methyl 2-(4-methylphenyl)-1H-indole-7-carboxylate;methyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-7-carboxylate.

Molecular Properties

Compound NameN-hydroxy-2-(4-methylphenyl)-1H-indole-7-carboxamide;methyl 2-(4-methylphenyl)-1H-indole-7-carboxylate;methyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-7-carboxylate
PubChem CID158166308
Molecular FormulaC49H49BN4O8
Molecular Weight832.76 g/mol
Exact Mass832.36
IUPAC NameN-hydroxy-2-(4-methylphenyl)-1H-indole-7-carboxamide;methyl 2-(4-methylphenyl)-1H-indole-7-carboxylate;methyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-7-carboxylate
SMILESCOC(=O)c1cccc2cc(-c3ccc(C)cc3)[nH]c12.COC(=O)c1cccc2cc(B3OC(C)(C)C(C)(C)O3)[nH]c12.Cc1ccc(-c2cc3cccc(C(=O)NO)c3[nH]2)cc1
InChIInChI=1S/C17H15NO2.C16H20BNO4.C16H14N2O2/c1-11-6-8-12(9-7-11)15-10-13-4-3-5-14(16(13)18-15)17(19)20-2;1-15(2)16(3,4)22-17(21-15)12-9-10-7-6-8-11(13(10)18-12)14(19)20-5;1-10-5-7-11(8-6-10)14-9-12-3-2-4-13(15(12)17-14)16(19)18-20/h3-10,18H,1-2H3;6-9,18H,1-5H3;2-9,17,20H,1H3,(H,18,19)
InChIKeyFWWPFAUQIJGESH-UHFFFAOYSA-N
XLogP9.45
TPSA167.76 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500832.76
LogP ≤ 59.45
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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5,15-Bis[4-(methoxycarbonyl)phenyl]-10,20-dimesitylporphyrin
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5,15-Bis-(4-methoxycarbonylphenyl)-10,20-diphenylporphyrin
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Methyl 4-[10,20-bis(3,5-ditert-butylphenyl)-15-(4-methoxycarbonylphenyl)-21,23-dihydroporphyrin-5-yl]benzoate
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Methyl 4-[10,15,20-tris(4-methoxycarbonylphenyl)-21,24-dihydroporphyrin-5-yl]benzoate
CID 5382014
Methyl 4-[15-(4-methoxycarbonylphenyl)-10,20-bis(2,4,6-trimethylphenyl)-21,22-dihydroporphyrin-5-yl]benzoate
CID 11722051
Tetramethyl 2,7,16,21-tetrakis(4-methylphenyl)-29,30,31,32-tetrazaheptacyclo[20.6.1.13,6.18,15.117,20.09,14.023,28]dotriaconta-1(29),2,4,6,8(31),9,11,13,15,17,19,21,23,25,27-pentadecaene-11,12,25,26-tetracarboxylate
CID 44466002
Tetramethyl 2,7,16,21-tetrakis(4-propan-2-ylphenyl)-29,30,31,32-tetrazaheptacyclo[20.6.1.13,6.18,15.117,20.09,14.023,28]dotriaconta-1(29),2,4,6,8(31),9,11,13,15,17,19,21,23,25,27-pentadecaene-11,12,25,26-tetracarboxylate
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Ytterbium carbazolate
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Methyl 4-[10-(4-methoxycarbonylphenyl)-15,20-bis(4-methylphenyl)-21,23-dihydroporphyrin-5-yl]benzoate
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Frequently Asked Questions

What is the IUPAC name of N-hydroxy-2-(4-methylphenyl)-1H-indole-7-carboxamide;methyl 2-(4-methylphenyl)-1H-indole-7-carboxylate;methyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-7-carboxylate?
The IUPAC name of N-hydroxy-2-(4-methylphenyl)-1H-indole-7-carboxamide;methyl 2-(4-methylphenyl)-1H-indole-7-carboxylate;methyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-7-carboxylate (CID 158166308) is N-hydroxy-2-(4-methylphenyl)-1H-indole-7-carboxamide;methyl 2-(4-methylphenyl)-1H-indole-7-carboxylate;methyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-7-carboxylate.
What is the SMILES notation for N-hydroxy-2-(4-methylphenyl)-1H-indole-7-carboxamide;methyl 2-(4-methylphenyl)-1H-indole-7-carboxylate;methyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-7-carboxylate?
The canonical SMILES for N-hydroxy-2-(4-methylphenyl)-1H-indole-7-carboxamide;methyl 2-(4-methylphenyl)-1H-indole-7-carboxylate;methyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-7-carboxylate is COC(=O)c1cccc2cc(-c3ccc(C)cc3)[nH]c12.COC(=O)c1cccc2cc(B3OC(C)(C)C(C)(C)O3)[nH]c12.Cc1ccc(-c2cc3cccc(C(=O)NO)c3[nH]2)cc1.
What is the InChIKey of N-hydroxy-2-(4-methylphenyl)-1H-indole-7-carboxamide;methyl 2-(4-methylphenyl)-1H-indole-7-carboxylate;methyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-7-carboxylate?
The InChIKey is FWWPFAUQIJGESH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO2.C16H20BNO4.C16H14N2O2/c1-11-6-8-12(9-7-11)15-10-13-4-3-5-14(16(13)18-15)17(19)20-2;1-15(2)16(3,4)22-17(21-15)12-9-10-7-6-8-11(13(10)18-12)14(19)20-5;1-10-5-7-11(8-6-10)14-9-12-3-2-4-13(15(12)17-14)16(19)18-20/h3-10,18H,1-2H3;6-9,18H,1-5H3;2-9,17,20H,1H3,(H,18,19).
What are the key properties of N-hydroxy-2-(4-methylphenyl)-1H-indole-7-carboxamide;methyl 2-(4-methylphenyl)-1H-indole-7-carboxylate;methyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-7-carboxylate?
N-hydroxy-2-(4-methylphenyl)-1H-indole-7-carboxamide;methyl 2-(4-methylphenyl)-1H-indole-7-carboxylate;methyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-7-carboxylate has a molecular weight of 832.76 g/mol, XLogP of 9.45, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-2-(4-methylphenyl)-1H-indole-7-carboxamide;methyl 2-(4-methylphenyl)-1H-indole-7-carboxylate;methyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-7-carboxylate is sourced from PubChem (CID 158166308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).