N-ethyl-5-(isocyanomethyl)-3-(4-methylphenyl)-4-oxo-N-phenylpyridazino[4,5-b]indole-1-carboxamide

C28H23N5O2 — CID 123792597

IUPACN-ethyl-5-(isocyanomethyl)-3-(4-methylphenyl)-4-oxo-N-phenylpyridazino[4,5-b]indole-1-carboxamide
SMILES[C-]#[N+]Cn1c2ccccc2c2c(C(=O)N(CC)c3ccccc3)nn(-c3ccc(C)cc3)c(=O)c21
InChIInChI=1S/C28H23N5O2/c1-4-31(20-10-6-5-7-11-20)27(34)25-24-22-12-8-9-13-23(22)32(18-29-3)26(24)28(35)33(30-25)21-16-14-19(2)15-17-21/h5-17H,4,18H2,1-2H3
InChIKeyHPYOOPFZNWBBTC-UHFFFAOYSA-N
MW461.53 g/mol
LogP5.19
Rot. Bonds5

About N-ethyl-5-(isocyanomethyl)-3-(4-methylphenyl)-4-oxo-N-phenylpyridazino[4,5-b]indole-1-carboxamide

N-ethyl-5-(isocyanomethyl)-3-(4-methylphenyl)-4-oxo-N-phenylpyridazino[4,5-b]indole-1-carboxamide (PubChem CID 123792597) has the molecular formula C28H23N5O2 and a molecular weight of 461.53 g/mol. Its IUPAC name is N-ethyl-5-(isocyanomethyl)-3-(4-methylphenyl)-4-oxo-N-phenylpyridazino[4,5-b]indole-1-carboxamide.

Molecular Properties

Compound NameN-ethyl-5-(isocyanomethyl)-3-(4-methylphenyl)-4-oxo-N-phenylpyridazino[4,5-b]indole-1-carboxamide
PubChem CID123792597
Molecular FormulaC28H23N5O2
Molecular Weight461.53 g/mol
Exact Mass461.19
IUPAC NameN-ethyl-5-(isocyanomethyl)-3-(4-methylphenyl)-4-oxo-N-phenylpyridazino[4,5-b]indole-1-carboxamide
SMILES[C-]#[N+]Cn1c2ccccc2c2c(C(=O)N(CC)c3ccccc3)nn(-c3ccc(C)cc3)c(=O)c21
InChIInChI=1S/C28H23N5O2/c1-4-31(20-10-6-5-7-11-20)27(34)25-24-22-12-8-9-13-23(22)32(18-29-3)26(24)28(35)33(30-25)21-16-14-19(2)15-17-21/h5-17H,4,18H2,1-2H3
InChIKeyHPYOOPFZNWBBTC-UHFFFAOYSA-N
XLogP5.19
TPSA64.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.53
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

N-ethyl-5,9-dimethyl-3-(4-methylphenyl)-4-oxo-N-phenylpyridazino[4,5-b]indole-1-carboxamide
CID 87055362
N-ethyl-5-methyl-3-(4-methylphenyl)-4-oxo-N-pyrimidin-4-ylpyridazino[4,5-b]indole-1-carboxamide
CID 134392299
1-(3,4-dihydro-2H-quinoline-1-carbonyl)-5-methyl-3-(4-methylphenyl)pyridazino[4,5-b]indol-4-one;ethane;N-ethyl-5-methyl-4-oxo-3-phenyl-N-pyridin-4-ylpyridazino[4,5-b]indole-1-carboxamide
CID 144728443
N-(4-chlorophenyl)-N,5-dimethyl-3-(4-methylphenyl)-4-oxopyridazino[4,5-b]indole-1-carboxamide
CID 15999115
5-methyl-3-(4-methylphenyl)-1-(4-phenylpiperazine-1-carbonyl)pyridazino[4,5-b]indol-4-one
CID 20856106
5-methyl-3-(4-methylphenyl)-4-oxo-N-(4-phenylbutan-2-yl)pyridazino[4,5-b]indole-1-carboxamide
CID 6622017
N-(3-ethylphenyl)-5-methyl-3-(4-methylphenyl)-4-oxopyridazino[4,5-b]indole-1-carboxamide
CID 15992704
N-benzyl-3-(4-methoxyphenyl)-N,5-dimethyl-4-oxopyridazino[4,5-b]indole-1-carboxamide
CID 6619574
N-(4-chlorophenyl)-N-methyl-2-(4-methyl-3-oxo-2-phenylpyrazolo[3,4-b]quinolin-9-yl)acetamide
CID 56589578
N-(1,3-benzodioxol-5-yl)-5-methyl-3-(4-methylphenyl)-4-oxopyridazino[4,5-b]indole-1-carboxamide
CID 15994399
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-3-(4-methylphenyl)-4-oxopyridazino[4,5-b]indole-1-carboxamide
CID 15999118
N-[4-(4-bromo-1-oxophthalazin-2-yl)phenyl]-N-ethylacetamide
CID 21106603

Frequently Asked Questions

What is the IUPAC name of N-ethyl-5-(isocyanomethyl)-3-(4-methylphenyl)-4-oxo-N-phenylpyridazino[4,5-b]indole-1-carboxamide?
The IUPAC name of N-ethyl-5-(isocyanomethyl)-3-(4-methylphenyl)-4-oxo-N-phenylpyridazino[4,5-b]indole-1-carboxamide (CID 123792597) is N-ethyl-5-(isocyanomethyl)-3-(4-methylphenyl)-4-oxo-N-phenylpyridazino[4,5-b]indole-1-carboxamide.
What is the SMILES notation for N-ethyl-5-(isocyanomethyl)-3-(4-methylphenyl)-4-oxo-N-phenylpyridazino[4,5-b]indole-1-carboxamide?
The canonical SMILES for N-ethyl-5-(isocyanomethyl)-3-(4-methylphenyl)-4-oxo-N-phenylpyridazino[4,5-b]indole-1-carboxamide is [C-]#[N+]Cn1c2ccccc2c2c(C(=O)N(CC)c3ccccc3)nn(-c3ccc(C)cc3)c(=O)c21.
What is the InChIKey of N-ethyl-5-(isocyanomethyl)-3-(4-methylphenyl)-4-oxo-N-phenylpyridazino[4,5-b]indole-1-carboxamide?
The InChIKey is HPYOOPFZNWBBTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N5O2/c1-4-31(20-10-6-5-7-11-20)27(34)25-24-22-12-8-9-13-23(22)32(18-29-3)26(24)28(35)33(30-25)21-16-14-19(2)15-17-21/h5-17H,4,18H2,1-2H3.
What are the key properties of N-ethyl-5-(isocyanomethyl)-3-(4-methylphenyl)-4-oxo-N-phenylpyridazino[4,5-b]indole-1-carboxamide?
N-ethyl-5-(isocyanomethyl)-3-(4-methylphenyl)-4-oxo-N-phenylpyridazino[4,5-b]indole-1-carboxamide has a molecular weight of 461.53 g/mol, XLogP of 5.19, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-5-(isocyanomethyl)-3-(4-methylphenyl)-4-oxo-N-phenylpyridazino[4,5-b]indole-1-carboxamide is sourced from PubChem (CID 123792597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).