2-(diethylamino)ethyl 4-[[2-(4-oxo-5H-pyridazino[4,5-b]indol-3-yl)acetyl]amino]benzoate

C25H27N5O4 — CID 135833561

IUPAC2-(diethylamino)ethyl 4-[[2-(4-oxo-5H-pyridazino[4,5-b]indol-3-yl)acetyl]amino]benzoate
SMILESCCN(CC)CCOC(=O)c1ccc(NC(=O)Cn2ncc3c([nH]c4ccccc43)c2=O)cc1
InChIInChI=1S/C25H27N5O4/c1-3-29(4-2)13-14-34-25(33)17-9-11-18(12-10-17)27-22(31)16-30-24(32)23-20(15-26-30)19-7-5-6-8-21(19)28-23/h5-12,15,28H,3-4,13-14,16H2,1-2H3,(H,27,31)
InChIKeyHAXRJBOLEJKXSM-UHFFFAOYSA-N
MW461.52 g/mol
LogP3.02
Rot. Bonds9

About 2-(diethylamino)ethyl 4-[[2-(4-oxo-5H-pyridazino[4,5-b]indol-3-yl)acetyl]amino]benzoate

2-(diethylamino)ethyl 4-[[2-(4-oxo-5H-pyridazino[4,5-b]indol-3-yl)acetyl]amino]benzoate (PubChem CID 135833561) has the molecular formula C25H27N5O4 and a molecular weight of 461.52 g/mol. Its IUPAC name is 2-(diethylamino)ethyl 4-[[2-(4-oxo-5H-pyridazino[4,5-b]indol-3-yl)acetyl]amino]benzoate.

Molecular Properties

Compound Name2-(diethylamino)ethyl 4-[[2-(4-oxo-5H-pyridazino[4,5-b]indol-3-yl)acetyl]amino]benzoate
PubChem CID135833561
Molecular FormulaC25H27N5O4
Molecular Weight461.52 g/mol
Exact Mass461.21
IUPAC Name2-(diethylamino)ethyl 4-[[2-(4-oxo-5H-pyridazino[4,5-b]indol-3-yl)acetyl]amino]benzoate
SMILESCCN(CC)CCOC(=O)c1ccc(NC(=O)Cn2ncc3c([nH]c4ccccc43)c2=O)cc1
InChIInChI=1S/C25H27N5O4/c1-3-29(4-2)13-14-34-25(33)17-9-11-18(12-10-17)27-22(31)16-30-24(32)23-20(15-26-30)19-7-5-6-8-21(19)28-23/h5-12,15,28H,3-4,13-14,16H2,1-2H3,(H,27,31)
InChIKeyHAXRJBOLEJKXSM-UHFFFAOYSA-N
XLogP3.02
TPSA109.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.52
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-(diethylamino)ethyl 4-[[2-(4-oxo-5H-pyridazino[4,5-b]indol-3-yl)acetyl]amino]benzoate with MolForge

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Related Compounds

N-(4-acetylphenyl)-2-(4-oxo-5H-pyridazino[4,5-b]indol-3-yl)acetamide
CID 135833566
2-(4-oxo-5H-pyridazino[4,5-b]indol-3-yl)-N-(4-propan-2-ylphenyl)acetamide
CID 135833535
N-(3,4-dimethoxyphenyl)-2-(4-oxo-5H-pyridazino[4,5-b]indol-3-yl)acetamide
CID 135833508
N-(3-acetylphenyl)-2-(4-oxo-5H-pyridazino[4,5-b]indol-3-yl)acetamide
CID 135833575
2-(diethylamino)ethyl 4-[[2-(1H-indol-3-yl)acetyl]amino]benzoate
CID 8833412
2-(diethylamino)ethyl 4-[[3-[4-[2-(diethylamino)ethoxycarbonyl]anilino]-3-oxopropanoyl]amino]benzoate
CID 26846
2-(diethylamino)ethyl 4-[(3-methyl-4-oxophthalazine-1-carbonyl)amino]benzoate
CID 2087793
N-(3-chloro-2-methylphenyl)-2-(4-oxo-5H-pyridazino[4,5-b]indol-3-yl)acetamide
CID 135833616
N-(4-fluorophenyl)-2-(8-methyl-4-oxo-5H-pyridazino[4,5-b]indol-3-yl)acetamide
CID 135550934
methyl 4-[[2-(1-oxophthalazin-2-yl)acetyl]amino]benzoate
CID 27687032
N-(4-bromo-2-methylphenyl)-2-(4-oxo-5H-pyridazino[4,5-b]indol-3-yl)acetamide
CID 135833515
3-[2-(4-ethoxycarbonylanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 2388769

Frequently Asked Questions

What is the IUPAC name of 2-(diethylamino)ethyl 4-[[2-(4-oxo-5H-pyridazino[4,5-b]indol-3-yl)acetyl]amino]benzoate?
The IUPAC name of 2-(diethylamino)ethyl 4-[[2-(4-oxo-5H-pyridazino[4,5-b]indol-3-yl)acetyl]amino]benzoate (CID 135833561) is 2-(diethylamino)ethyl 4-[[2-(4-oxo-5H-pyridazino[4,5-b]indol-3-yl)acetyl]amino]benzoate.
What is the SMILES notation for 2-(diethylamino)ethyl 4-[[2-(4-oxo-5H-pyridazino[4,5-b]indol-3-yl)acetyl]amino]benzoate?
The canonical SMILES for 2-(diethylamino)ethyl 4-[[2-(4-oxo-5H-pyridazino[4,5-b]indol-3-yl)acetyl]amino]benzoate is CCN(CC)CCOC(=O)c1ccc(NC(=O)Cn2ncc3c([nH]c4ccccc43)c2=O)cc1.
What is the InChIKey of 2-(diethylamino)ethyl 4-[[2-(4-oxo-5H-pyridazino[4,5-b]indol-3-yl)acetyl]amino]benzoate?
The InChIKey is HAXRJBOLEJKXSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O4/c1-3-29(4-2)13-14-34-25(33)17-9-11-18(12-10-17)27-22(31)16-30-24(32)23-20(15-26-30)19-7-5-6-8-21(19)28-23/h5-12,15,28H,3-4,13-14,16H2,1-2H3,(H,27,31).
What are the key properties of 2-(diethylamino)ethyl 4-[[2-(4-oxo-5H-pyridazino[4,5-b]indol-3-yl)acetyl]amino]benzoate?
2-(diethylamino)ethyl 4-[[2-(4-oxo-5H-pyridazino[4,5-b]indol-3-yl)acetyl]amino]benzoate has a molecular weight of 461.52 g/mol, XLogP of 3.02, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethylamino)ethyl 4-[[2-(4-oxo-5H-pyridazino[4,5-b]indol-3-yl)acetyl]amino]benzoate is sourced from PubChem (CID 135833561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).