N-[(E)-1-[3-[(2-methylpyrazole-3-carbonyl)amino]phenyl]ethylideneamino]-1H-indole-3-carboxamide

C22H20N6O2 — CID 40565628

IUPACN-[(E)-1-[3-[(2-methylpyrazole-3-carbonyl)amino]phenyl]ethylideneamino]-1H-indole-3-carboxamide
SMILESC/C(=N\NC(=O)c1c[nH]c2ccccc12)c1cccc(NC(=O)c2ccnn2C)c1
InChIInChI=1S/C22H20N6O2/c1-14(26-27-21(29)18-13-23-19-9-4-3-8-17(18)19)15-6-5-7-16(12-15)25-22(30)20-10-11-24-28(20)2/h3-13,23H,1-2H3,(H,25,30)(H,27,29)/b26-14+
InChIKeyDGWKIBLDGLRGQS-VULFUBBASA-N
MW400.44 g/mol
LogP3.31
Rot. Bonds5

About N-[(E)-1-[3-[(2-methylpyrazole-3-carbonyl)amino]phenyl]ethylideneamino]-1H-indole-3-carboxamide

N-[(E)-1-[3-[(2-methylpyrazole-3-carbonyl)amino]phenyl]ethylideneamino]-1H-indole-3-carboxamide (PubChem CID 40565628) has the molecular formula C22H20N6O2 and a molecular weight of 400.44 g/mol. Its IUPAC name is N-[(E)-1-[3-[(2-methylpyrazole-3-carbonyl)amino]phenyl]ethylideneamino]-1H-indole-3-carboxamide.

Molecular Properties

Compound NameN-[(E)-1-[3-[(2-methylpyrazole-3-carbonyl)amino]phenyl]ethylideneamino]-1H-indole-3-carboxamide
PubChem CID40565628
Molecular FormulaC22H20N6O2
Molecular Weight400.44 g/mol
Exact Mass400.16
IUPAC NameN-[(E)-1-[3-[(2-methylpyrazole-3-carbonyl)amino]phenyl]ethylideneamino]-1H-indole-3-carboxamide
SMILESC/C(=N\NC(=O)c1c[nH]c2ccccc12)c1cccc(NC(=O)c2ccnn2C)c1
InChIInChI=1S/C22H20N6O2/c1-14(26-27-21(29)18-13-23-19-9-4-3-8-17(18)19)15-6-5-7-16(12-15)25-22(30)20-10-11-24-28(20)2/h3-13,23H,1-2H3,(H,25,30)(H,27,29)/b26-14+
InChIKeyDGWKIBLDGLRGQS-VULFUBBASA-N
XLogP3.31
TPSA104.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.44
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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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Related Compounds

2-methyl-N-[3-[(Z)-C-methyl-N-[(2-methylfuran-3-carbonyl)amino]carbonimidoyl]phenyl]pyrazole-3-carboxamide
CID 6006005
N-[3-[(E)-N-(2,2-dimethylpropanoylamino)-C-methylcarbonimidoyl]phenyl]-2-methylpyrazole-3-carboxamide
CID 17338244
N-[(Z)-1-(3-bromophenyl)ethylideneamino]-1H-indole-3-carboxamide
CID 6242879
N-[1-(4-fluorophenyl)ethylideneamino]-1H-indole-3-carboxamide
CID 3109037
2-methyl-N-[(E)-1-pyridin-4-ylethylideneamino]pyrazole-3-carboxamide
CID 45133713
N-(propan-2-ylideneamino)-1H-indole-3-carboxamide
CID 3706712
N-[1-(4-ethylphenyl)ethylideneamino]-1H-indole-3-carboxamide
CID 3447704
N-[(E)-1-[4-(thiophene-2-carbonylamino)phenyl]ethylideneamino]-1H-indole-3-carboxamide
CID 19685568
N-[[phenyl(pyridin-4-yl)methylidene]amino]-1H-indole-3-carboxamide
CID 5082604
N-[1-(furan-2-yl)ethylideneamino]-1H-indole-3-carboxamide
CID 807650
N-[(E)-1-(furan-2-yl)ethylideneamino]-1H-indole-3-carboxamide
CID 5340769
N-[4-[(E)-N-(furan-2-carbonylamino)-C-methylcarbonimidoyl]phenyl]-2-methylpyrazole-3-carboxamide
CID 40565634

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-[3-[(2-methylpyrazole-3-carbonyl)amino]phenyl]ethylideneamino]-1H-indole-3-carboxamide?
The IUPAC name of N-[(E)-1-[3-[(2-methylpyrazole-3-carbonyl)amino]phenyl]ethylideneamino]-1H-indole-3-carboxamide (CID 40565628) is N-[(E)-1-[3-[(2-methylpyrazole-3-carbonyl)amino]phenyl]ethylideneamino]-1H-indole-3-carboxamide.
What is the SMILES notation for N-[(E)-1-[3-[(2-methylpyrazole-3-carbonyl)amino]phenyl]ethylideneamino]-1H-indole-3-carboxamide?
The canonical SMILES for N-[(E)-1-[3-[(2-methylpyrazole-3-carbonyl)amino]phenyl]ethylideneamino]-1H-indole-3-carboxamide is C/C(=N\NC(=O)c1c[nH]c2ccccc12)c1cccc(NC(=O)c2ccnn2C)c1.
What is the InChIKey of N-[(E)-1-[3-[(2-methylpyrazole-3-carbonyl)amino]phenyl]ethylideneamino]-1H-indole-3-carboxamide?
The InChIKey is DGWKIBLDGLRGQS-VULFUBBASA-N. The full InChI is InChI=1S/C22H20N6O2/c1-14(26-27-21(29)18-13-23-19-9-4-3-8-17(18)19)15-6-5-7-16(12-15)25-22(30)20-10-11-24-28(20)2/h3-13,23H,1-2H3,(H,25,30)(H,27,29)/b26-14+.
What are the key properties of N-[(E)-1-[3-[(2-methylpyrazole-3-carbonyl)amino]phenyl]ethylideneamino]-1H-indole-3-carboxamide?
N-[(E)-1-[3-[(2-methylpyrazole-3-carbonyl)amino]phenyl]ethylideneamino]-1H-indole-3-carboxamide has a molecular weight of 400.44 g/mol, XLogP of 3.31, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-[3-[(2-methylpyrazole-3-carbonyl)amino]phenyl]ethylideneamino]-1H-indole-3-carboxamide is sourced from PubChem (CID 40565628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).