4-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)-N-[2-(4-methylsulfanylphenyl)ethyl]butanamide

C24H26N4O2S — CID 53022941

IUPAC4-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)-N-[2-(4-methylsulfanylphenyl)ethyl]butanamide
SMILESCSc1ccc(CCNC(=O)CCCn2c3ccccc3c3cnn(C)c(=O)c32)cc1
InChIInChI=1S/C24H26N4O2S/c1-27-24(30)23-20(16-26-27)19-6-3-4-7-21(19)28(23)15-5-8-22(29)25-14-13-17-9-11-18(31-2)12-10-17/h3-4,6-7,9-12,16H,5,8,13-15H2,1-2H3,(H,25,29)
InChIKeyUMSKXFDTINSBEN-UHFFFAOYSA-N
MW434.57 g/mol
LogP3.75
Rot. Bonds8

About 4-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)-N-[2-(4-methylsulfanylphenyl)ethyl]butanamide

4-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)-N-[2-(4-methylsulfanylphenyl)ethyl]butanamide (PubChem CID 53022941) has the molecular formula C24H26N4O2S and a molecular weight of 434.57 g/mol. Its IUPAC name is 4-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)-N-[2-(4-methylsulfanylphenyl)ethyl]butanamide.

Molecular Properties

Compound Name4-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)-N-[2-(4-methylsulfanylphenyl)ethyl]butanamide
PubChem CID53022941
Molecular FormulaC24H26N4O2S
Molecular Weight434.57 g/mol
Exact Mass434.18
IUPAC Name4-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)-N-[2-(4-methylsulfanylphenyl)ethyl]butanamide
SMILESCSc1ccc(CCNC(=O)CCCn2c3ccccc3c3cnn(C)c(=O)c32)cc1
InChIInChI=1S/C24H26N4O2S/c1-27-24(30)23-20(16-26-27)19-6-3-4-7-21(19)28(23)15-5-8-22(29)25-14-13-17-9-11-18(31-2)12-10-17/h3-4,6-7,9-12,16H,5,8,13-15H2,1-2H3,(H,25,29)
InChIKeyUMSKXFDTINSBEN-UHFFFAOYSA-N
XLogP3.75
TPSA68.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.57
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)-N-(pyridin-3-ylmethyl)butanamide
CID 53022880
N-[(3-ethoxy-4-methoxyphenyl)methyl]-4-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)butanamide
CID 53024449
4-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)-N-[3-[(3S)-3-methylpiperidin-1-yl]propyl]butanamide
CID 93052166
2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)-N-[2-(2-methylphenyl)ethyl]acetamide
CID 53054993
2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)-N-[(4-methylphenyl)methyl]acetamide
CID 53043926
4-(7-fluoro-4-oxopyrrolo[1,2-a]quinoxalin-5-yl)-N-[2-(4-methylsulfanylphenyl)ethyl]butanamide
CID 46272869
N-(1-benzylpiperidin-4-yl)-4-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)butanamide
CID 53022912
N-(3-ethoxypropyl)-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)acetamide
CID 53043949
5-[4-(4-ethylpiperazin-1-yl)-4-oxobutyl]-3-methylpyridazino[4,5-b]indol-4-one
CID 53022874
2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)-N-[3-(4-methylpiperazin-1-yl)propyl]acetamide
CID 53043961
N-[(1S)-1-(1-adamantyl)ethyl]-4-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)butanamide
CID 93052161
N-[1-(furan-2-yl)propan-2-yl]-4-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)butanamide
CID 53024441

Frequently Asked Questions

What is the IUPAC name of 4-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)-N-[2-(4-methylsulfanylphenyl)ethyl]butanamide?
The IUPAC name of 4-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)-N-[2-(4-methylsulfanylphenyl)ethyl]butanamide (CID 53022941) is 4-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)-N-[2-(4-methylsulfanylphenyl)ethyl]butanamide.
What is the SMILES notation for 4-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)-N-[2-(4-methylsulfanylphenyl)ethyl]butanamide?
The canonical SMILES for 4-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)-N-[2-(4-methylsulfanylphenyl)ethyl]butanamide is CSc1ccc(CCNC(=O)CCCn2c3ccccc3c3cnn(C)c(=O)c32)cc1.
What is the InChIKey of 4-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)-N-[2-(4-methylsulfanylphenyl)ethyl]butanamide?
The InChIKey is UMSKXFDTINSBEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O2S/c1-27-24(30)23-20(16-26-27)19-6-3-4-7-21(19)28(23)15-5-8-22(29)25-14-13-17-9-11-18(31-2)12-10-17/h3-4,6-7,9-12,16H,5,8,13-15H2,1-2H3,(H,25,29).
What are the key properties of 4-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)-N-[2-(4-methylsulfanylphenyl)ethyl]butanamide?
4-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)-N-[2-(4-methylsulfanylphenyl)ethyl]butanamide has a molecular weight of 434.57 g/mol, XLogP of 3.75, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)-N-[2-(4-methylsulfanylphenyl)ethyl]butanamide is sourced from PubChem (CID 53022941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).