4-bromo-3-[(E)-2-nitroethenyl]-1H-indole-7-carboxamide

C11H8BrN3O3 — CID 67994651

IUPAC4-bromo-3-[(E)-2-nitroethenyl]-1H-indole-7-carboxamide
SMILESNC(=O)c1ccc(Br)c2c(/C=C/[N+](=O)[O-])c[nH]c12
InChIInChI=1S/C11H8BrN3O3/c12-8-2-1-7(11(13)16)10-9(8)6(5-14-10)3-4-15(17)18/h1-5,14H,(H2,13,16)/b4-3+
InChIKeyRXYTXSGYMDEGAH-ONEGZZNKSA-N
MW310.11 g/mol
LogP2.28
Rot. Bonds3

About 4-bromo-3-[(E)-2-nitroethenyl]-1H-indole-7-carboxamide

4-bromo-3-[(E)-2-nitroethenyl]-1H-indole-7-carboxamide (PubChem CID 67994651) has the molecular formula C11H8BrN3O3 and a molecular weight of 310.11 g/mol. Its IUPAC name is 4-bromo-3-[(E)-2-nitroethenyl]-1H-indole-7-carboxamide.

Molecular Properties

Compound Name4-bromo-3-[(E)-2-nitroethenyl]-1H-indole-7-carboxamide
PubChem CID67994651
Molecular FormulaC11H8BrN3O3
Molecular Weight310.11 g/mol
Exact Mass308.97
IUPAC Name4-bromo-3-[(E)-2-nitroethenyl]-1H-indole-7-carboxamide
SMILESNC(=O)c1ccc(Br)c2c(/C=C/[N+](=O)[O-])c[nH]c12
InChIInChI=1S/C11H8BrN3O3/c12-8-2-1-7(11(13)16)10-9(8)6(5-14-10)3-4-15(17)18/h1-5,14H,(H2,13,16)/b4-3+
InChIKeyRXYTXSGYMDEGAH-ONEGZZNKSA-N
XLogP2.28
TPSA102.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.11
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-[(E)-2-nitroethenyl]-1H-indole-7-carboxamide?
The IUPAC name of 4-bromo-3-[(E)-2-nitroethenyl]-1H-indole-7-carboxamide (CID 67994651) is 4-bromo-3-[(E)-2-nitroethenyl]-1H-indole-7-carboxamide.
What is the SMILES notation for 4-bromo-3-[(E)-2-nitroethenyl]-1H-indole-7-carboxamide?
The canonical SMILES for 4-bromo-3-[(E)-2-nitroethenyl]-1H-indole-7-carboxamide is NC(=O)c1ccc(Br)c2c(/C=C/[N+](=O)[O-])c[nH]c12.
What is the InChIKey of 4-bromo-3-[(E)-2-nitroethenyl]-1H-indole-7-carboxamide?
The InChIKey is RXYTXSGYMDEGAH-ONEGZZNKSA-N. The full InChI is InChI=1S/C11H8BrN3O3/c12-8-2-1-7(11(13)16)10-9(8)6(5-14-10)3-4-15(17)18/h1-5,14H,(H2,13,16)/b4-3+.
What are the key properties of 4-bromo-3-[(E)-2-nitroethenyl]-1H-indole-7-carboxamide?
4-bromo-3-[(E)-2-nitroethenyl]-1H-indole-7-carboxamide has a molecular weight of 310.11 g/mol, XLogP of 2.28, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-[(E)-2-nitroethenyl]-1H-indole-7-carboxamide is sourced from PubChem (CID 67994651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).