5-methyl-3-(4-methylphenyl)-4-oxo-N-(4-phenylbutan-2-yl)pyridazino[4,5-b]indole-1-carboxamide

C29H28N4O2 — CID 6622017

IUPAC5-methyl-3-(4-methylphenyl)-4-oxo-N-(4-phenylbutan-2-yl)pyridazino[4,5-b]indole-1-carboxamide
SMILESCc1ccc(-n2nc(C(=O)NC(C)CCc3ccccc3)c3c4ccccc4n(C)c3c2=O)cc1
InChIInChI=1S/C29H28N4O2/c1-19-13-17-22(18-14-19)33-29(35)27-25(23-11-7-8-12-24(23)32(27)3)26(31-33)28(34)30-20(2)15-16-21-9-5-4-6-10-21/h4-14,17-18,20H,15-16H2,1-3H3,(H,30,34)
InChIKeyBMYUGXUOPWMKKY-UHFFFAOYSA-N
MW464.57 g/mol
LogP4.94
Rot. Bonds6

About 5-methyl-3-(4-methylphenyl)-4-oxo-N-(4-phenylbutan-2-yl)pyridazino[4,5-b]indole-1-carboxamide

5-methyl-3-(4-methylphenyl)-4-oxo-N-(4-phenylbutan-2-yl)pyridazino[4,5-b]indole-1-carboxamide (PubChem CID 6622017) has the molecular formula C29H28N4O2 and a molecular weight of 464.57 g/mol. Its IUPAC name is 5-methyl-3-(4-methylphenyl)-4-oxo-N-(4-phenylbutan-2-yl)pyridazino[4,5-b]indole-1-carboxamide.

Molecular Properties

Compound Name5-methyl-3-(4-methylphenyl)-4-oxo-N-(4-phenylbutan-2-yl)pyridazino[4,5-b]indole-1-carboxamide
PubChem CID6622017
Molecular FormulaC29H28N4O2
Molecular Weight464.57 g/mol
Exact Mass464.22
IUPAC Name5-methyl-3-(4-methylphenyl)-4-oxo-N-(4-phenylbutan-2-yl)pyridazino[4,5-b]indole-1-carboxamide
SMILESCc1ccc(-n2nc(C(=O)NC(C)CCc3ccccc3)c3c4ccccc4n(C)c3c2=O)cc1
InChIInChI=1S/C29H28N4O2/c1-19-13-17-22(18-14-19)33-29(35)27-25(23-11-7-8-12-24(23)32(27)3)26(31-33)28(34)30-20(2)15-16-21-9-5-4-6-10-21/h4-14,17-18,20H,15-16H2,1-3H3,(H,30,34)
InChIKeyBMYUGXUOPWMKKY-UHFFFAOYSA-N
XLogP4.94
TPSA68.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.57
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-ethylphenyl)-5-methyl-3-(4-methylphenyl)-4-oxopyridazino[4,5-b]indole-1-carboxamide
CID 15992704
3-(4-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]-5-methyl-4-oxopyridazino[4,5-b]indole-1-carboxamide
CID 20856055
(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
5-methyl-3-(4-methylphenyl)-1-(4-phenylpiperazine-1-carbonyl)pyridazino[4,5-b]indol-4-one
CID 20856106
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-chlorophenyl)-N,5-dimethyl-3-(4-methylphenyl)-4-oxopyridazino[4,5-b]indole-1-carboxamide
CID 15999115
3-[4-methyl-2-(4-methylphenyl)-3,5-dioxo-1,2,4-triazin-6-yl]-N-[(2R)-4-phenylbutan-2-yl]-1,2,4-oxadiazole-5-carboxamide
CID 94074577
N-(2-methoxy-5-nitrophenyl)-5-methyl-3-(4-methylphenyl)-4-oxopyridazino[4,5-b]indole-1-carboxamide
CID 46253954
N-benzyl-3-(4-methoxyphenyl)-N,5-dimethyl-4-oxopyridazino[4,5-b]indole-1-carboxamide
CID 6619574
N-ethyl-5-methyl-3-(4-methylphenyl)-4-oxo-N-pyrimidin-4-ylpyridazino[4,5-b]indole-1-carboxamide
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Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-(4-methylphenyl)-4-oxo-N-(4-phenylbutan-2-yl)pyridazino[4,5-b]indole-1-carboxamide?
The IUPAC name of 5-methyl-3-(4-methylphenyl)-4-oxo-N-(4-phenylbutan-2-yl)pyridazino[4,5-b]indole-1-carboxamide (CID 6622017) is 5-methyl-3-(4-methylphenyl)-4-oxo-N-(4-phenylbutan-2-yl)pyridazino[4,5-b]indole-1-carboxamide.
What is the SMILES notation for 5-methyl-3-(4-methylphenyl)-4-oxo-N-(4-phenylbutan-2-yl)pyridazino[4,5-b]indole-1-carboxamide?
The canonical SMILES for 5-methyl-3-(4-methylphenyl)-4-oxo-N-(4-phenylbutan-2-yl)pyridazino[4,5-b]indole-1-carboxamide is Cc1ccc(-n2nc(C(=O)NC(C)CCc3ccccc3)c3c4ccccc4n(C)c3c2=O)cc1.
What is the InChIKey of 5-methyl-3-(4-methylphenyl)-4-oxo-N-(4-phenylbutan-2-yl)pyridazino[4,5-b]indole-1-carboxamide?
The InChIKey is BMYUGXUOPWMKKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N4O2/c1-19-13-17-22(18-14-19)33-29(35)27-25(23-11-7-8-12-24(23)32(27)3)26(31-33)28(34)30-20(2)15-16-21-9-5-4-6-10-21/h4-14,17-18,20H,15-16H2,1-3H3,(H,30,34).
What are the key properties of 5-methyl-3-(4-methylphenyl)-4-oxo-N-(4-phenylbutan-2-yl)pyridazino[4,5-b]indole-1-carboxamide?
5-methyl-3-(4-methylphenyl)-4-oxo-N-(4-phenylbutan-2-yl)pyridazino[4,5-b]indole-1-carboxamide has a molecular weight of 464.57 g/mol, XLogP of 4.94, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-(4-methylphenyl)-4-oxo-N-(4-phenylbutan-2-yl)pyridazino[4,5-b]indole-1-carboxamide is sourced from PubChem (CID 6622017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).