N-[3-methyl-2-oxo-1-[5-[(4-oxo-3H-phthalazin-1-yl)methyl]-3-pyridinyl]indol-3-yl]ethanesulfonamide

C25H23N5O4S — CID 172692585

IUPACN-[3-methyl-2-oxo-1-[5-[(4-oxo-3H-phthalazin-1-yl)methyl]-3-pyridinyl]indol-3-yl]ethanesulfonamide
SMILESCCS(=O)(=O)NC1(C)C(=O)N(c2cncc(Cc3n[nH]c(=O)c4ccccc34)c2)c2ccccc21
InChIInChI=1S/C25H23N5O4S/c1-3-35(33,34)29-25(2)20-10-6-7-11-22(20)30(24(25)32)17-12-16(14-26-15-17)13-21-18-8-4-5-9-19(18)23(31)28-27-21/h4-12,14-15,29H,3,13H2,1-2H3,(H,28,31)
InChIKeyBWPJPWQMGPRKBZ-UHFFFAOYSA-N
MW489.56 g/mol
LogP2.74
Rot. Bonds6

About N-[3-methyl-2-oxo-1-[5-[(4-oxo-3H-phthalazin-1-yl)methyl]-3-pyridinyl]indol-3-yl]ethanesulfonamide

N-[3-methyl-2-oxo-1-[5-[(4-oxo-3H-phthalazin-1-yl)methyl]-3-pyridinyl]indol-3-yl]ethanesulfonamide (PubChem CID 172692585) has the molecular formula C25H23N5O4S and a molecular weight of 489.56 g/mol. Its IUPAC name is N-[3-methyl-2-oxo-1-[5-[(4-oxo-3H-phthalazin-1-yl)methyl]-3-pyridinyl]indol-3-yl]ethanesulfonamide.

Molecular Properties

Compound NameN-[3-methyl-2-oxo-1-[5-[(4-oxo-3H-phthalazin-1-yl)methyl]-3-pyridinyl]indol-3-yl]ethanesulfonamide
PubChem CID172692585
Molecular FormulaC25H23N5O4S
Molecular Weight489.56 g/mol
Exact Mass489.15
IUPAC NameN-[3-methyl-2-oxo-1-[5-[(4-oxo-3H-phthalazin-1-yl)methyl]-3-pyridinyl]indol-3-yl]ethanesulfonamide
SMILESCCS(=O)(=O)NC1(C)C(=O)N(c2cncc(Cc3n[nH]c(=O)c4ccccc34)c2)c2ccccc21
InChIInChI=1S/C25H23N5O4S/c1-3-35(33,34)29-25(2)20-10-6-7-11-22(20)30(24(25)32)17-12-16(14-26-15-17)13-21-18-8-4-5-9-19(18)23(31)28-27-21/h4-12,14-15,29H,3,13H2,1-2H3,(H,28,31)
InChIKeyBWPJPWQMGPRKBZ-UHFFFAOYSA-N
XLogP2.74
TPSA125.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.56
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[5-[3-methyl-3-(methylamino)-2-oxoindol-1-yl]-3-pyridinyl]methyl]-2H-phthalazin-1-one
CID 163274515
4-[[5-[(3S)-3-hydroxy-3-methyl-2-oxoindol-1-yl]-3-pyridinyl]methyl]-2H-phthalazin-1-one;methanesulfonic acid
CID 174241335
benzenesulfonic acid;4-[[5-[(3R)-3-hydroxy-3-methyl-2-oxoindol-1-yl]-3-pyridinyl]methyl]-2H-phthalazin-1-one
CID 174241336
7-fluoro-4-[[5-(6-fluoro-3-hydroxy-3-methyl-2-oxoindol-1-yl)-3-pyridinyl]methyl]-2H-phthalazin-1-one
CID 166492283
4-[[2-(3-hydroxy-3-methyl-2-oxoindol-1-yl)-4-pyridinyl]methyl]-2H-phthalazin-1-one
CID 166492273
1-[5-[(6-fluorophthalazin-1-yl)methyl]-3-pyridinyl]-3-hydroxy-3-methylindol-2-one
CID 175833686
7-fluoro-4-[[4-fluoro-3-(3-hydroxy-3-methyl-2-oxoindol-1-yl)phenyl]methyl]-2H-phthalazin-1-one
CID 166492246
4-[[3-(3-amino-3-methyl-2-oxoindol-1-yl)-4-fluorophenyl]methyl]-7-fluoro-2H-phthalazin-1-one
CID 163274545
4-[[4-[methyl(sulfamoyl)amino]phenyl]methyl]-1-oxo-2H-phthalazine
CID 157040103
4-[[3-(2,5-dihydroxypyrrol-1-yl)phenyl]methyl]-2H-phthalazin-1-one
CID 91219912
2-[3-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-2-azaspiro[4.4]nonane-1,3-dione
CID 18444348
4-[(3-ethyl-4-fluorophenyl)methyl]-2H-phthalazin-1-one
CID 148786436

Frequently Asked Questions

What is the IUPAC name of N-[3-methyl-2-oxo-1-[5-[(4-oxo-3H-phthalazin-1-yl)methyl]-3-pyridinyl]indol-3-yl]ethanesulfonamide?
The IUPAC name of N-[3-methyl-2-oxo-1-[5-[(4-oxo-3H-phthalazin-1-yl)methyl]-3-pyridinyl]indol-3-yl]ethanesulfonamide (CID 172692585) is N-[3-methyl-2-oxo-1-[5-[(4-oxo-3H-phthalazin-1-yl)methyl]-3-pyridinyl]indol-3-yl]ethanesulfonamide.
What is the SMILES notation for N-[3-methyl-2-oxo-1-[5-[(4-oxo-3H-phthalazin-1-yl)methyl]-3-pyridinyl]indol-3-yl]ethanesulfonamide?
The canonical SMILES for N-[3-methyl-2-oxo-1-[5-[(4-oxo-3H-phthalazin-1-yl)methyl]-3-pyridinyl]indol-3-yl]ethanesulfonamide is CCS(=O)(=O)NC1(C)C(=O)N(c2cncc(Cc3n[nH]c(=O)c4ccccc34)c2)c2ccccc21.
What is the InChIKey of N-[3-methyl-2-oxo-1-[5-[(4-oxo-3H-phthalazin-1-yl)methyl]-3-pyridinyl]indol-3-yl]ethanesulfonamide?
The InChIKey is BWPJPWQMGPRKBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5O4S/c1-3-35(33,34)29-25(2)20-10-6-7-11-22(20)30(24(25)32)17-12-16(14-26-15-17)13-21-18-8-4-5-9-19(18)23(31)28-27-21/h4-12,14-15,29H,3,13H2,1-2H3,(H,28,31).
What are the key properties of N-[3-methyl-2-oxo-1-[5-[(4-oxo-3H-phthalazin-1-yl)methyl]-3-pyridinyl]indol-3-yl]ethanesulfonamide?
N-[3-methyl-2-oxo-1-[5-[(4-oxo-3H-phthalazin-1-yl)methyl]-3-pyridinyl]indol-3-yl]ethanesulfonamide has a molecular weight of 489.56 g/mol, XLogP of 2.74, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-methyl-2-oxo-1-[5-[(4-oxo-3H-phthalazin-1-yl)methyl]-3-pyridinyl]indol-3-yl]ethanesulfonamide is sourced from PubChem (CID 172692585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).