4-[4-methyl-3-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]phenyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one

C24H25N3O3S — CID 92702768

IUPAC4-[4-methyl-3-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]phenyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one
SMILESCc1ccc(-c2n[nH]c(=O)c3c2CCCC3)cc1S(=O)(=O)N1c2ccccc2C[C@H]1C
InChIInChI=1S/C24H25N3O3S/c1-15-11-12-18(23-19-8-4-5-9-20(19)24(28)26-25-23)14-22(15)31(29,30)27-16(2)13-17-7-3-6-10-21(17)27/h3,6-7,10-12,14,16H,4-5,8-9,13H2,1-2H3,(H,26,28)/t16-/m1/s1
InChIKeyFXNPOAHWFXPRCV-MRXNPFEDSA-N
MW435.55 g/mol
LogP3.76
Rot. Bonds3

About 4-[4-methyl-3-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]phenyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one

4-[4-methyl-3-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]phenyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one (PubChem CID 92702768) has the molecular formula C24H25N3O3S and a molecular weight of 435.55 g/mol. Its IUPAC name is 4-[4-methyl-3-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]phenyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-[4-methyl-3-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]phenyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one
PubChem CID92702768
Molecular FormulaC24H25N3O3S
Molecular Weight435.55 g/mol
Exact Mass435.16
IUPAC Name4-[4-methyl-3-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]phenyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one
SMILESCc1ccc(-c2n[nH]c(=O)c3c2CCCC3)cc1S(=O)(=O)N1c2ccccc2C[C@H]1C
InChIInChI=1S/C24H25N3O3S/c1-15-11-12-18(23-19-8-4-5-9-20(19)24(28)26-25-23)14-22(15)31(29,30)27-16(2)13-17-7-3-6-10-21(17)27/h3,6-7,10-12,14,16H,4-5,8-9,13H2,1-2H3,(H,26,28)/t16-/m1/s1
InChIKeyFXNPOAHWFXPRCV-MRXNPFEDSA-N
XLogP3.76
TPSA83.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.55
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-methyl-3-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]phenyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one?
The IUPAC name of 4-[4-methyl-3-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]phenyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one (CID 92702768) is 4-[4-methyl-3-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]phenyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one.
What is the SMILES notation for 4-[4-methyl-3-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]phenyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one?
The canonical SMILES for 4-[4-methyl-3-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]phenyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one is Cc1ccc(-c2n[nH]c(=O)c3c2CCCC3)cc1S(=O)(=O)N1c2ccccc2C[C@H]1C.
What is the InChIKey of 4-[4-methyl-3-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]phenyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one?
The InChIKey is FXNPOAHWFXPRCV-MRXNPFEDSA-N. The full InChI is InChI=1S/C24H25N3O3S/c1-15-11-12-18(23-19-8-4-5-9-20(19)24(28)26-25-23)14-22(15)31(29,30)27-16(2)13-17-7-3-6-10-21(17)27/h3,6-7,10-12,14,16H,4-5,8-9,13H2,1-2H3,(H,26,28)/t16-/m1/s1.
What are the key properties of 4-[4-methyl-3-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]phenyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one?
4-[4-methyl-3-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]phenyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one has a molecular weight of 435.55 g/mol, XLogP of 3.76, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-methyl-3-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]phenyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one is sourced from PubChem (CID 92702768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).