1-(4-ethenylphenyl)-8-(methylamino)-4,5-dihydrobenzo[g]indazole-3-carboxamide;(2Z)-2-formylpenta-2,4-dienimidoyl chloride

C27H26ClN5O2 — CID 142828956

IUPAC1-(4-ethenylphenyl)-8-(methylamino)-4,5-dihydrobenzo[g]indazole-3-carboxamide;(2Z)-2-formylpenta-2,4-dienimidoyl chloride
SMILESC=Cc1ccc(-n2nc(C(N)=O)c3c2-c2cc(NC)ccc2CC3)cc1.[H]/N=C(Cl)/C(C=O)=C\C=C
InChIInChI=1S/C21H20N4O.C6H6ClNO/c1-3-13-4-9-16(10-5-13)25-20-17(19(24-25)21(22)26)11-7-14-6-8-15(23-2)12-18(14)20;1-2-3-5(4-9)6(7)8/h3-6,8-10,12,23H,1,7,11H2,2H3,(H2,22,26);2-4,8H,1H2/b;5-3-,8-6-
InChIKeyWCQUDADVBVRLFM-GLAFGRSUSA-N
MW487.99 g/mol
LogP4.94
Rot. Bonds7

About 1-(4-ethenylphenyl)-8-(methylamino)-4,5-dihydrobenzo[g]indazole-3-carboxamide;(2Z)-2-formylpenta-2,4-dienimidoyl chloride

1-(4-ethenylphenyl)-8-(methylamino)-4,5-dihydrobenzo[g]indazole-3-carboxamide;(2Z)-2-formylpenta-2,4-dienimidoyl chloride (PubChem CID 142828956) has the molecular formula C27H26ClN5O2 and a molecular weight of 487.99 g/mol. Its IUPAC name is 1-(4-ethenylphenyl)-8-(methylamino)-4,5-dihydrobenzo[g]indazole-3-carboxamide;(2Z)-2-formylpenta-2,4-dienimidoyl chloride.

Molecular Properties

Compound Name1-(4-ethenylphenyl)-8-(methylamino)-4,5-dihydrobenzo[g]indazole-3-carboxamide;(2Z)-2-formylpenta-2,4-dienimidoyl chloride
PubChem CID142828956
Molecular FormulaC27H26ClN5O2
Molecular Weight487.99 g/mol
Exact Mass487.18
IUPAC Name1-(4-ethenylphenyl)-8-(methylamino)-4,5-dihydrobenzo[g]indazole-3-carboxamide;(2Z)-2-formylpenta-2,4-dienimidoyl chloride
SMILESC=Cc1ccc(-n2nc(C(N)=O)c3c2-c2cc(NC)ccc2CC3)cc1.[H]/N=C(Cl)/C(C=O)=C\C=C
InChIInChI=1S/C21H20N4O.C6H6ClNO/c1-3-13-4-9-16(10-5-13)25-20-17(19(24-25)21(22)26)11-7-14-6-8-15(23-2)12-18(14)20;1-2-3-5(4-9)6(7)8/h3-6,8-10,12,23H,1,7,11H2,2H3,(H2,22,26);2-4,8H,1H2/b;5-3-,8-6-
InChIKeyWCQUDADVBVRLFM-GLAFGRSUSA-N
XLogP4.94
TPSA113.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.99
LogP ≤ 54.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

8-(methylamino)-1-phenyl-4,5-dihydrobenzo[g]indazole-3-carboxamide
CID 142828818
1-(4-aminosulfanylphenyl)-8-formamido-4,5-dihydrobenzo[g]indazole-3-carboxamide
CID 142828755
8-[(2-chlorobenzoyl)amino]-1-[4-[3-(methylamino)-3-oxoprop-1-enyl]phenyl]-4,5-dihydrobenzo[g]indazole-3-carboxamide
CID 69411499
8-[[(2E,4Z)-2,7-dimethylocta-2,4,6-trienoyl]amino]-1-(4-methylphenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide
CID 142223066
8-[(2-chlorobenzoyl)amino]-1-(4-propan-2-ylphenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide
CID 22291764
8-[(2-chlorobenzoyl)amino]-1-(3-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide
CID 10115525
8-[(2,3-dichlorobenzoyl)amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide;fluoromethane
CID 142828680
8-[[(2R)-2-aminopropanoyl]amino]-1-(4-sulfamoylphenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide
CID 10297872
8-[(4-amino-2-chlorobenzoyl)amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide
CID 10205787
8-[(2-chlorobenzoyl)amino]-1-(4-pyrrol-1-ylphenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide
CID 22291802
1-(4-aminosulfanylphenyl)-8-(thiophene-2-carbonylamino)-4,5-dihydrobenzo[g]indazole-3-carboxamide
CID 87999814
8-[(4-methoxyphenyl)sulfonylamino]-1-(4-sulfamoylphenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide
CID 10187615

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethenylphenyl)-8-(methylamino)-4,5-dihydrobenzo[g]indazole-3-carboxamide;(2Z)-2-formylpenta-2,4-dienimidoyl chloride?
The IUPAC name of 1-(4-ethenylphenyl)-8-(methylamino)-4,5-dihydrobenzo[g]indazole-3-carboxamide;(2Z)-2-formylpenta-2,4-dienimidoyl chloride (CID 142828956) is 1-(4-ethenylphenyl)-8-(methylamino)-4,5-dihydrobenzo[g]indazole-3-carboxamide;(2Z)-2-formylpenta-2,4-dienimidoyl chloride.
What is the SMILES notation for 1-(4-ethenylphenyl)-8-(methylamino)-4,5-dihydrobenzo[g]indazole-3-carboxamide;(2Z)-2-formylpenta-2,4-dienimidoyl chloride?
The canonical SMILES for 1-(4-ethenylphenyl)-8-(methylamino)-4,5-dihydrobenzo[g]indazole-3-carboxamide;(2Z)-2-formylpenta-2,4-dienimidoyl chloride is C=Cc1ccc(-n2nc(C(N)=O)c3c2-c2cc(NC)ccc2CC3)cc1.[H]/N=C(Cl)/C(C=O)=C\C=C.
What is the InChIKey of 1-(4-ethenylphenyl)-8-(methylamino)-4,5-dihydrobenzo[g]indazole-3-carboxamide;(2Z)-2-formylpenta-2,4-dienimidoyl chloride?
The InChIKey is WCQUDADVBVRLFM-GLAFGRSUSA-N. The full InChI is InChI=1S/C21H20N4O.C6H6ClNO/c1-3-13-4-9-16(10-5-13)25-20-17(19(24-25)21(22)26)11-7-14-6-8-15(23-2)12-18(14)20;1-2-3-5(4-9)6(7)8/h3-6,8-10,12,23H,1,7,11H2,2H3,(H2,22,26);2-4,8H,1H2/b;5-3-,8-6-.
What are the key properties of 1-(4-ethenylphenyl)-8-(methylamino)-4,5-dihydrobenzo[g]indazole-3-carboxamide;(2Z)-2-formylpenta-2,4-dienimidoyl chloride?
1-(4-ethenylphenyl)-8-(methylamino)-4,5-dihydrobenzo[g]indazole-3-carboxamide;(2Z)-2-formylpenta-2,4-dienimidoyl chloride has a molecular weight of 487.99 g/mol, XLogP of 4.94, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethenylphenyl)-8-(methylamino)-4,5-dihydrobenzo[g]indazole-3-carboxamide;(2Z)-2-formylpenta-2,4-dienimidoyl chloride is sourced from PubChem (CID 142828956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).