1-benzyl-5-bromo-3-nitroindole;ethane;N-(1H-indazol-3-yl)furan-3-carboxamide

C29H26BrN5O4 — CID 144908440

IUPAC1-benzyl-5-bromo-3-nitroindole;ethane;N-(1H-indazol-3-yl)furan-3-carboxamide
SMILESCC.O=C(Nc1n[nH]c2ccccc12)c1ccoc1.O=[N+]([O-])c1cn(Cc2ccccc2)c2ccc(Br)cc12
InChIInChI=1S/C15H11BrN2O2.C12H9N3O2.C2H6/c16-12-6-7-14-13(8-12)15(18(19)20)10-17(14)9-11-4-2-1-3-5-11;16-12(8-5-6-17-7-8)13-11-9-3-1-2-4-10(9)14-15-11;1-2/h1-8,10H,9H2;1-7H,(H2,13,14,15,16);1-2H3
InChIKeyXETIKEIQAJDWID-UHFFFAOYSA-N
MW588.46 g/mol
LogP7.79
Rot. Bonds5

About 1-benzyl-5-bromo-3-nitroindole;ethane;N-(1H-indazol-3-yl)furan-3-carboxamide

1-benzyl-5-bromo-3-nitroindole;ethane;N-(1H-indazol-3-yl)furan-3-carboxamide (PubChem CID 144908440) has the molecular formula C29H26BrN5O4 and a molecular weight of 588.46 g/mol. Its IUPAC name is 1-benzyl-5-bromo-3-nitroindole;ethane;N-(1H-indazol-3-yl)furan-3-carboxamide.

Molecular Properties

Compound Name1-benzyl-5-bromo-3-nitroindole;ethane;N-(1H-indazol-3-yl)furan-3-carboxamide
PubChem CID144908440
Molecular FormulaC29H26BrN5O4
Molecular Weight588.46 g/mol
Exact Mass587.12
IUPAC Name1-benzyl-5-bromo-3-nitroindole;ethane;N-(1H-indazol-3-yl)furan-3-carboxamide
SMILESCC.O=C(Nc1n[nH]c2ccccc12)c1ccoc1.O=[N+]([O-])c1cn(Cc2ccccc2)c2ccc(Br)cc12
InChIInChI=1S/C15H11BrN2O2.C12H9N3O2.C2H6/c16-12-6-7-14-13(8-12)15(18(19)20)10-17(14)9-11-4-2-1-3-5-11;16-12(8-5-6-17-7-8)13-11-9-3-1-2-4-10(9)14-15-11;1-2/h1-8,10H,9H2;1-7H,(H2,13,14,15,16);1-2H3
InChIKeyXETIKEIQAJDWID-UHFFFAOYSA-N
XLogP7.79
TPSA118.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.46
LogP ≤ 57.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

N~3~-[3-(1-ethyl-1H-indol-2-yl)-1H-pyrazol-5-yl]-3-furamide
CID 53195866
1-benzyl-5-bromo-3-nitroindole;N-(1-benzylindazol-3-yl)furan-3-carboxamide;5-bromo-3-nitro-1-[[4-(trifluoromethyl)phenyl]methyl]indazole;1-[(4-chlorophenyl)methyl]indazol-3-amine;N-[1-[(4-chlorophenyl)methyl]indazol-3-yl]furan-3-carboxamide;N-(1H-indazol-3-yl)furan-3-carboxamide;1-[[4-(trifluoromethyl)phenyl]methyl]indazol-3-amine;N-[1-[[2-(trifluoromethyl)phenyl]methyl]indazol-3-yl]furan-3-carboxamide
CID 157871308
N-(1-aminoindazol-3-yl)furan-3-carboxamide;1-benzyl-5-bromo-3-nitroindole;N-(1-benzylindazol-3-yl)furan-3-carboxamide;5-bromo-3-nitro-1-[[4-(trifluoromethyl)phenyl]methyl]indole;1-[(4-chlorophenyl)methyl]indazol-3-amine;N-[1-[(4-chlorophenyl)methyl]indazol-3-yl]furan-3-carboxamide;1-[[4-(trifluoromethyl)phenyl]methyl]indazol-3-amine;N-[1-[[2-(trifluoromethyl)phenyl]methyl]indazol-3-yl]furan-3-carboxamide
CID 159610816
1-benzyl-5-bromo-3-nitroindole;N-(1-benzylindazol-3-yl)furan-3-carboxamide;5-bromo-3-nitro-1-[[4-(trifluoromethyl)phenyl]methyl]indole;1-[(4-chlorophenyl)methyl]indazol-3-amine;N-[1-[(4-chlorophenyl)methyl]indazol-3-yl]furan-3-carboxamide;N-[1-[(4-chlorophenyl)methyl]indazol-3-yl]-3-methyl-1,2-oxazole-4-carboxamide;N-(1H-indazol-3-yl)furan-3-carboxamide;1-[[4-(trifluoromethyl)phenyl]methyl]indazol-3-amine
CID 160492045
1-benzyl-5-bromo-3-nitroindole;N-(1-benzylindazol-3-yl)furan-3-carboxamide;5-bromo-3-nitro-1-[[4-(trifluoromethyl)phenyl]methyl]indole;N-(1H-indazol-3-yl)furan-3-carboxamide;1-[[4-(trifluoromethyl)phenyl]methyl]indazol-3-amine;N-[1-[[2-(trifluoromethyl)phenyl]methyl]indazol-3-yl]furan-3-carboxamide
CID 162088298

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-bromo-3-nitroindole;ethane;N-(1H-indazol-3-yl)furan-3-carboxamide?
The IUPAC name of 1-benzyl-5-bromo-3-nitroindole;ethane;N-(1H-indazol-3-yl)furan-3-carboxamide (CID 144908440) is 1-benzyl-5-bromo-3-nitroindole;ethane;N-(1H-indazol-3-yl)furan-3-carboxamide.
What is the SMILES notation for 1-benzyl-5-bromo-3-nitroindole;ethane;N-(1H-indazol-3-yl)furan-3-carboxamide?
The canonical SMILES for 1-benzyl-5-bromo-3-nitroindole;ethane;N-(1H-indazol-3-yl)furan-3-carboxamide is CC.O=C(Nc1n[nH]c2ccccc12)c1ccoc1.O=[N+]([O-])c1cn(Cc2ccccc2)c2ccc(Br)cc12.
What is the InChIKey of 1-benzyl-5-bromo-3-nitroindole;ethane;N-(1H-indazol-3-yl)furan-3-carboxamide?
The InChIKey is XETIKEIQAJDWID-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrN2O2.C12H9N3O2.C2H6/c16-12-6-7-14-13(8-12)15(18(19)20)10-17(14)9-11-4-2-1-3-5-11;16-12(8-5-6-17-7-8)13-11-9-3-1-2-4-10(9)14-15-11;1-2/h1-8,10H,9H2;1-7H,(H2,13,14,15,16);1-2H3.
What are the key properties of 1-benzyl-5-bromo-3-nitroindole;ethane;N-(1H-indazol-3-yl)furan-3-carboxamide?
1-benzyl-5-bromo-3-nitroindole;ethane;N-(1H-indazol-3-yl)furan-3-carboxamide has a molecular weight of 588.46 g/mol, XLogP of 7.79, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-bromo-3-nitroindole;ethane;N-(1H-indazol-3-yl)furan-3-carboxamide is sourced from PubChem (CID 144908440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).