N-(2-methoxy-5-nitrophenyl)-5-methyl-3-(4-methylphenyl)-4-oxopyridazino[4,5-b]indole-1-carboxamide

C26H21N5O5 — CID 46253954

IUPACN-(2-methoxy-5-nitrophenyl)-5-methyl-3-(4-methylphenyl)-4-oxopyridazino[4,5-b]indole-1-carboxamide
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)c1nn(-c2ccc(C)cc2)c(=O)c2c1c1ccccc1n2C
InChIInChI=1S/C26H21N5O5/c1-15-8-10-16(11-9-15)30-26(33)24-22(18-6-4-5-7-20(18)29(24)2)23(28-30)25(32)27-19-14-17(31(34)35)12-13-21(19)36-3/h4-14H,1-3H3,(H,27,32)
InChIKeyZDRFAJLCLGAJDK-UHFFFAOYSA-N
MW483.48 g/mol
LogP4.35
Rot. Bonds5

About N-(2-methoxy-5-nitrophenyl)-5-methyl-3-(4-methylphenyl)-4-oxopyridazino[4,5-b]indole-1-carboxamide

N-(2-methoxy-5-nitrophenyl)-5-methyl-3-(4-methylphenyl)-4-oxopyridazino[4,5-b]indole-1-carboxamide (PubChem CID 46253954) has the molecular formula C26H21N5O5 and a molecular weight of 483.48 g/mol. Its IUPAC name is N-(2-methoxy-5-nitrophenyl)-5-methyl-3-(4-methylphenyl)-4-oxopyridazino[4,5-b]indole-1-carboxamide.

Molecular Properties

Compound NameN-(2-methoxy-5-nitrophenyl)-5-methyl-3-(4-methylphenyl)-4-oxopyridazino[4,5-b]indole-1-carboxamide
PubChem CID46253954
Molecular FormulaC26H21N5O5
Molecular Weight483.48 g/mol
Exact Mass483.15
IUPAC NameN-(2-methoxy-5-nitrophenyl)-5-methyl-3-(4-methylphenyl)-4-oxopyridazino[4,5-b]indole-1-carboxamide
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)c1nn(-c2ccc(C)cc2)c(=O)c2c1c1ccccc1n2C
InChIInChI=1S/C26H21N5O5/c1-15-8-10-16(11-9-15)30-26(33)24-22(18-6-4-5-7-20(18)29(24)2)23(28-30)25(32)27-19-14-17(31(34)35)12-13-21(19)36-3/h4-14H,1-3H3,(H,27,32)
InChIKeyZDRFAJLCLGAJDK-UHFFFAOYSA-N
XLogP4.35
TPSA121.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.48
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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Related Compounds

N-(3-ethylphenyl)-5-methyl-3-(4-methylphenyl)-4-oxopyridazino[4,5-b]indole-1-carboxamide
CID 15992704
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-(2-methoxy-5-methylphenyl)-4-oxo-1-phenylcinnoline-3-carboxamide
CID 53169702
4-hydroxy-N-(2-methoxy-5-nitrophenyl)-1-(3-methylphenyl)-6-oxopyridazine-3-carboxamide
CID 108785165
N-(2-methoxy-5-nitrophenyl)-1-(4-methylphenyl)-5-propan-2-ylpyrazole-4-carboxamide
CID 47026238
3-(4-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]-5-methyl-4-oxopyridazino[4,5-b]indole-1-carboxamide
CID 20856055
3-(4-methoxyphenyl)-5-methyl-N-(3-methylsulfanylphenyl)-4-oxopyridazino[4,5-b]indole-1-carboxamide
CID 20856075
5-methyl-3-(4-methylphenyl)-4-oxo-N-(4-phenylbutan-2-yl)pyridazino[4,5-b]indole-1-carboxamide
CID 6622017
(2E,3E)-5-chloro-2-ethylidene-3-[[5-methyl-3-(4-methylphenyl)-4-oxopyridazino[4,5-b]indole-1-carbonyl]amino]hexa-3,5-dienoic acid
CID 144728474
N-(2,5-dimethoxyphenyl)-4-oxo-3-phenylphthalazine-1-carboxamide
CID 2083465
4-methoxy-N-(2-methyl-4-nitrophenyl)-1-(2-methylphenyl)-6-oxopyridazine-3-carboxamide
CID 8554830

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxy-5-nitrophenyl)-5-methyl-3-(4-methylphenyl)-4-oxopyridazino[4,5-b]indole-1-carboxamide?
The IUPAC name of N-(2-methoxy-5-nitrophenyl)-5-methyl-3-(4-methylphenyl)-4-oxopyridazino[4,5-b]indole-1-carboxamide (CID 46253954) is N-(2-methoxy-5-nitrophenyl)-5-methyl-3-(4-methylphenyl)-4-oxopyridazino[4,5-b]indole-1-carboxamide.
What is the SMILES notation for N-(2-methoxy-5-nitrophenyl)-5-methyl-3-(4-methylphenyl)-4-oxopyridazino[4,5-b]indole-1-carboxamide?
The canonical SMILES for N-(2-methoxy-5-nitrophenyl)-5-methyl-3-(4-methylphenyl)-4-oxopyridazino[4,5-b]indole-1-carboxamide is COc1ccc([N+](=O)[O-])cc1NC(=O)c1nn(-c2ccc(C)cc2)c(=O)c2c1c1ccccc1n2C.
What is the InChIKey of N-(2-methoxy-5-nitrophenyl)-5-methyl-3-(4-methylphenyl)-4-oxopyridazino[4,5-b]indole-1-carboxamide?
The InChIKey is ZDRFAJLCLGAJDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N5O5/c1-15-8-10-16(11-9-15)30-26(33)24-22(18-6-4-5-7-20(18)29(24)2)23(28-30)25(32)27-19-14-17(31(34)35)12-13-21(19)36-3/h4-14H,1-3H3,(H,27,32).
What are the key properties of N-(2-methoxy-5-nitrophenyl)-5-methyl-3-(4-methylphenyl)-4-oxopyridazino[4,5-b]indole-1-carboxamide?
N-(2-methoxy-5-nitrophenyl)-5-methyl-3-(4-methylphenyl)-4-oxopyridazino[4,5-b]indole-1-carboxamide has a molecular weight of 483.48 g/mol, XLogP of 4.35, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxy-5-nitrophenyl)-5-methyl-3-(4-methylphenyl)-4-oxopyridazino[4,5-b]indole-1-carboxamide is sourced from PubChem (CID 46253954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).