methyl 6-[[2-(4-oxo-5-propylpyridazino[4,5-b]indol-3-yl)acetyl]amino]-1,3-benzodioxole-5-carboxylate

C24H22N4O6 — CID 20912867

IUPACmethyl 6-[[2-(4-oxo-5-propylpyridazino[4,5-b]indol-3-yl)acetyl]amino]-1,3-benzodioxole-5-carboxylate
SMILESCCCn1c2ccccc2c2cnn(CC(=O)Nc3cc4c(cc3C(=O)OC)OCO4)c(=O)c21
InChIInChI=1S/C24H22N4O6/c1-3-8-27-18-7-5-4-6-14(18)16-11-25-28(23(30)22(16)27)12-21(29)26-17-10-20-19(33-13-34-20)9-15(17)24(31)32-2/h4-7,9-11H,3,8,12-13H2,1-2H3,(H,26,29)
InChIKeyHSFHKSKHNBMJTM-UHFFFAOYSA-N
MW462.46 g/mol
LogP2.92
Rot. Bonds6

About methyl 6-[[2-(4-oxo-5-propylpyridazino[4,5-b]indol-3-yl)acetyl]amino]-1,3-benzodioxole-5-carboxylate

methyl 6-[[2-(4-oxo-5-propylpyridazino[4,5-b]indol-3-yl)acetyl]amino]-1,3-benzodioxole-5-carboxylate (PubChem CID 20912867) has the molecular formula C24H22N4O6 and a molecular weight of 462.46 g/mol. Its IUPAC name is methyl 6-[[2-(4-oxo-5-propylpyridazino[4,5-b]indol-3-yl)acetyl]amino]-1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Namemethyl 6-[[2-(4-oxo-5-propylpyridazino[4,5-b]indol-3-yl)acetyl]amino]-1,3-benzodioxole-5-carboxylate
PubChem CID20912867
Molecular FormulaC24H22N4O6
Molecular Weight462.46 g/mol
Exact Mass462.15
IUPAC Namemethyl 6-[[2-(4-oxo-5-propylpyridazino[4,5-b]indol-3-yl)acetyl]amino]-1,3-benzodioxole-5-carboxylate
SMILESCCCn1c2ccccc2c2cnn(CC(=O)Nc3cc4c(cc3C(=O)OC)OCO4)c(=O)c21
InChIInChI=1S/C24H22N4O6/c1-3-8-27-18-7-5-4-6-14(18)16-11-25-28(23(30)22(16)27)12-21(29)26-17-10-20-19(33-13-34-20)9-15(17)24(31)32-2/h4-7,9-11H,3,8,12-13H2,1-2H3,(H,26,29)
InChIKeyHSFHKSKHNBMJTM-UHFFFAOYSA-N
XLogP2.92
TPSA113.68 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.46
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl 6-[[2-(4-oxo-5-propylpyridazino[4,5-b]indol-3-yl)acetyl]amino]-1,3-benzodioxole-5-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

N-(2-chlorophenyl)-2-(4-oxo-5-propylpyridazino[4,5-b]indol-3-yl)acetamide
CID 20912845
N-(5-methyl-1,2-oxazol-3-yl)-2-(4-oxo-5-propylpyridazino[4,5-b]indol-3-yl)acetamide
CID 20912739
N-(3-chloro-2-methylphenyl)-2-(4-oxo-5-propylpyridazino[4,5-b]indol-3-yl)acetamide
CID 20912920
2-(4-oxo-5-propylpyridazino[4,5-b]indol-3-yl)acetic acid
CID 22334744
N-(6-acetamido-3-pyridinyl)-2-(4-oxo-5-propylpyridazino[4,5-b]indol-3-yl)acetamide
CID 20912869
N-[3-(4-ethoxyphenyl)-1,2-oxazol-5-yl]-2-(4-oxo-5-propylpyridazino[4,5-b]indol-3-yl)acetamide
CID 20912890
methyl 6-[[2-[1-oxo-4-(pyridin-3-ylmethyl)phthalazin-2-yl]acetyl]amino]-1,3-benzodioxole-5-carboxylate
CID 20876010
2-(5-benzyl-4-oxopyridazino[4,5-b]indol-3-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 20891980
2-(5-benzyl-4-oxopyridazino[4,5-b]indol-3-yl)-N-(2,4-dimethoxyphenyl)acetamide
CID 20891948
2-(4-oxo-5-propylpyridazino[4,5-b]indol-3-yl)-N-(2-thiophen-3-ylethyl)acetamide
CID 20912886
N-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methyl]-2-(4-oxo-5-propylpyridazino[4,5-b]indol-3-yl)acetamide
CID 20912825
3-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-5-propylpyridazino[4,5-b]indol-4-one
CID 20912849

Frequently Asked Questions

What is the IUPAC name of methyl 6-[[2-(4-oxo-5-propylpyridazino[4,5-b]indol-3-yl)acetyl]amino]-1,3-benzodioxole-5-carboxylate?
The IUPAC name of methyl 6-[[2-(4-oxo-5-propylpyridazino[4,5-b]indol-3-yl)acetyl]amino]-1,3-benzodioxole-5-carboxylate (CID 20912867) is methyl 6-[[2-(4-oxo-5-propylpyridazino[4,5-b]indol-3-yl)acetyl]amino]-1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for methyl 6-[[2-(4-oxo-5-propylpyridazino[4,5-b]indol-3-yl)acetyl]amino]-1,3-benzodioxole-5-carboxylate?
The canonical SMILES for methyl 6-[[2-(4-oxo-5-propylpyridazino[4,5-b]indol-3-yl)acetyl]amino]-1,3-benzodioxole-5-carboxylate is CCCn1c2ccccc2c2cnn(CC(=O)Nc3cc4c(cc3C(=O)OC)OCO4)c(=O)c21.
What is the InChIKey of methyl 6-[[2-(4-oxo-5-propylpyridazino[4,5-b]indol-3-yl)acetyl]amino]-1,3-benzodioxole-5-carboxylate?
The InChIKey is HSFHKSKHNBMJTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O6/c1-3-8-27-18-7-5-4-6-14(18)16-11-25-28(23(30)22(16)27)12-21(29)26-17-10-20-19(33-13-34-20)9-15(17)24(31)32-2/h4-7,9-11H,3,8,12-13H2,1-2H3,(H,26,29).
What are the key properties of methyl 6-[[2-(4-oxo-5-propylpyridazino[4,5-b]indol-3-yl)acetyl]amino]-1,3-benzodioxole-5-carboxylate?
methyl 6-[[2-(4-oxo-5-propylpyridazino[4,5-b]indol-3-yl)acetyl]amino]-1,3-benzodioxole-5-carboxylate has a molecular weight of 462.46 g/mol, XLogP of 2.92, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[2-(4-oxo-5-propylpyridazino[4,5-b]indol-3-yl)acetyl]amino]-1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 20912867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).