N-[(E)-[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide

C21H17BrN4O — CID 44721881

IUPACN-[(E)-[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide
SMILESO=C(N/N=C/C(Br)=C/c1ccccc1)c1[nH]nc2c1CCc1ccccc1-2
InChIInChI=1S/C21H17BrN4O/c22-16(12-14-6-2-1-3-7-14)13-23-26-21(27)20-18-11-10-15-8-4-5-9-17(15)19(18)24-25-20/h1-9,12-13H,10-11H2,(H,24,25)(H,26,27)/b16-12-,23-13+
InChIKeyXCERGGGCAJUNMF-OLDBKCAOSA-N
MW421.30 g/mol
LogP4.33
Rot. Bonds4

About N-[(E)-[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide

N-[(E)-[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide (PubChem CID 44721881) has the molecular formula C21H17BrN4O and a molecular weight of 421.30 g/mol. Its IUPAC name is N-[(E)-[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide.

Molecular Properties

Compound NameN-[(E)-[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide
PubChem CID44721881
Molecular FormulaC21H17BrN4O
Molecular Weight421.30 g/mol
Exact Mass420.06
IUPAC NameN-[(E)-[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide
SMILESO=C(N/N=C/C(Br)=C/c1ccccc1)c1[nH]nc2c1CCc1ccccc1-2
InChIInChI=1S/C21H17BrN4O/c22-16(12-14-6-2-1-3-7-14)13-23-26-21(27)20-18-11-10-15-8-4-5-9-17(15)19(18)24-25-20/h1-9,12-13H,10-11H2,(H,24,25)(H,26,27)/b16-12-,23-13+
InChIKeyXCERGGGCAJUNMF-OLDBKCAOSA-N
XLogP4.33
TPSA70.14 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.30
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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 N-[(E)-[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide?
The IUPAC name of N-[(E)-[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide (CID 44721881) is N-[(E)-[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide.
What is the SMILES notation for N-[(E)-[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide?
The canonical SMILES for N-[(E)-[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide is O=C(N/N=C/C(Br)=C/c1ccccc1)c1[nH]nc2c1CCc1ccccc1-2.
What is the InChIKey of N-[(E)-[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide?
The InChIKey is XCERGGGCAJUNMF-OLDBKCAOSA-N. The full InChI is InChI=1S/C21H17BrN4O/c22-16(12-14-6-2-1-3-7-14)13-23-26-21(27)20-18-11-10-15-8-4-5-9-17(15)19(18)24-25-20/h1-9,12-13H,10-11H2,(H,24,25)(H,26,27)/b16-12-,23-13+.
What are the key properties of N-[(E)-[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide?
N-[(E)-[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide has a molecular weight of 421.30 g/mol, XLogP of 4.33, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide is sourced from PubChem (CID 44721881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).