5-[4-(4-ethylpiperazin-1-yl)-4-oxobutyl]-3-methylpyridazino[4,5-b]indol-4-one

C21H27N5O2 — CID 53022874

IUPAC5-[4-(4-ethylpiperazin-1-yl)-4-oxobutyl]-3-methylpyridazino[4,5-b]indol-4-one
SMILESCCN1CCN(C(=O)CCCn2c3ccccc3c3cnn(C)c(=O)c32)CC1
InChIInChI=1S/C21H27N5O2/c1-3-24-11-13-25(14-12-24)19(27)9-6-10-26-18-8-5-4-7-16(18)17-15-22-23(2)21(28)20(17)26/h4-5,7-8,15H,3,6,9-14H2,1-2H3
InChIKeyFCWNNPKKDQYPNL-UHFFFAOYSA-N
MW381.48 g/mol
LogP1.83
Rot. Bonds5

About 5-[4-(4-ethylpiperazin-1-yl)-4-oxobutyl]-3-methylpyridazino[4,5-b]indol-4-one

5-[4-(4-ethylpiperazin-1-yl)-4-oxobutyl]-3-methylpyridazino[4,5-b]indol-4-one (PubChem CID 53022874) has the molecular formula C21H27N5O2 and a molecular weight of 381.48 g/mol. Its IUPAC name is 5-[4-(4-ethylpiperazin-1-yl)-4-oxobutyl]-3-methylpyridazino[4,5-b]indol-4-one.

Molecular Properties

Compound Name5-[4-(4-ethylpiperazin-1-yl)-4-oxobutyl]-3-methylpyridazino[4,5-b]indol-4-one
PubChem CID53022874
Molecular FormulaC21H27N5O2
Molecular Weight381.48 g/mol
Exact Mass381.22
IUPAC Name5-[4-(4-ethylpiperazin-1-yl)-4-oxobutyl]-3-methylpyridazino[4,5-b]indol-4-one
SMILESCCN1CCN(C(=O)CCCn2c3ccccc3c3cnn(C)c(=O)c32)CC1
InChIInChI=1S/C21H27N5O2/c1-3-24-11-13-25(14-12-24)19(27)9-6-10-26-18-8-5-4-7-16(18)17-15-22-23(2)21(28)20(17)26/h4-5,7-8,15H,3,6,9-14H2,1-2H3
InChIKeyFCWNNPKKDQYPNL-UHFFFAOYSA-N
XLogP1.83
TPSA63.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-3-methylpyridazino[4,5-b]indol-4-one
CID 53043907
5-[4-[4-(3-chlorophenyl)piperazin-1-yl]-4-oxobutyl]-3-methylpyridazino[4,5-b]indol-4-one
CID 53022856
4-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)-N-(pyridin-3-ylmethyl)butanamide
CID 53022880
N-(1-benzylpiperidin-4-yl)-4-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)butanamide
CID 53022912
2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)-N-[3-(4-methylpiperazin-1-yl)propyl]acetamide
CID 53043961
4-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)-N-[2-(4-methylsulfanylphenyl)ethyl]butanamide
CID 53022941
N-[(2S)-butan-2-yl]-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)acetamide
CID 95059156
N-[(3-ethoxy-4-methoxyphenyl)methyl]-4-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)butanamide
CID 53024449
N-[(1S)-1-(1-adamantyl)ethyl]-4-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)butanamide
CID 93052161
3-[6-(4-ethylpiperazin-1-yl)-6-oxohexyl]-2-sulfanylidene-1H-quinazolin-4-one
CID 3554517
N-cyclopropyl-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)acetamide
CID 53043934
5-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-one
CID 16882325

Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-ethylpiperazin-1-yl)-4-oxobutyl]-3-methylpyridazino[4,5-b]indol-4-one?
The IUPAC name of 5-[4-(4-ethylpiperazin-1-yl)-4-oxobutyl]-3-methylpyridazino[4,5-b]indol-4-one (CID 53022874) is 5-[4-(4-ethylpiperazin-1-yl)-4-oxobutyl]-3-methylpyridazino[4,5-b]indol-4-one.
What is the SMILES notation for 5-[4-(4-ethylpiperazin-1-yl)-4-oxobutyl]-3-methylpyridazino[4,5-b]indol-4-one?
The canonical SMILES for 5-[4-(4-ethylpiperazin-1-yl)-4-oxobutyl]-3-methylpyridazino[4,5-b]indol-4-one is CCN1CCN(C(=O)CCCn2c3ccccc3c3cnn(C)c(=O)c32)CC1.
What is the InChIKey of 5-[4-(4-ethylpiperazin-1-yl)-4-oxobutyl]-3-methylpyridazino[4,5-b]indol-4-one?
The InChIKey is FCWNNPKKDQYPNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O2/c1-3-24-11-13-25(14-12-24)19(27)9-6-10-26-18-8-5-4-7-16(18)17-15-22-23(2)21(28)20(17)26/h4-5,7-8,15H,3,6,9-14H2,1-2H3.
What are the key properties of 5-[4-(4-ethylpiperazin-1-yl)-4-oxobutyl]-3-methylpyridazino[4,5-b]indol-4-one?
5-[4-(4-ethylpiperazin-1-yl)-4-oxobutyl]-3-methylpyridazino[4,5-b]indol-4-one has a molecular weight of 381.48 g/mol, XLogP of 1.83, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-ethylpiperazin-1-yl)-4-oxobutyl]-3-methylpyridazino[4,5-b]indol-4-one is sourced from PubChem (CID 53022874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).