3-(3,5-dimethylphenyl)-2-[(1R)-1-phenylethyl]sulfanyl-5H-pyrimido[5,4-b]indol-4-one

C26H23N3OS — CID 27476423

IUPAC3-(3,5-dimethylphenyl)-2-[(1R)-1-phenylethyl]sulfanyl-5H-pyrimido[5,4-b]indol-4-one
SMILESCc1cc(C)cc(-n2c(S[C@H](C)c3ccccc3)nc3c([nH]c4ccccc43)c2=O)c1
InChIInChI=1S/C26H23N3OS/c1-16-13-17(2)15-20(14-16)29-25(30)24-23(21-11-7-8-12-22(21)27-24)28-26(29)31-18(3)19-9-5-4-6-10-19/h4-15,18,27H,1-3H3/t18-/m1/s1
InChIKeyDSFXIJXNUHLWSM-GOSISDBHSA-N
MW425.56 g/mol
LogP6.34
Rot. Bonds4

About 3-(3,5-dimethylphenyl)-2-[(1R)-1-phenylethyl]sulfanyl-5H-pyrimido[5,4-b]indol-4-one

3-(3,5-dimethylphenyl)-2-[(1R)-1-phenylethyl]sulfanyl-5H-pyrimido[5,4-b]indol-4-one (PubChem CID 27476423) has the molecular formula C26H23N3OS and a molecular weight of 425.56 g/mol. Its IUPAC name is 3-(3,5-dimethylphenyl)-2-[(1R)-1-phenylethyl]sulfanyl-5H-pyrimido[5,4-b]indol-4-one.

Molecular Properties

Compound Name3-(3,5-dimethylphenyl)-2-[(1R)-1-phenylethyl]sulfanyl-5H-pyrimido[5,4-b]indol-4-one
PubChem CID27476423
Molecular FormulaC26H23N3OS
Molecular Weight425.56 g/mol
Exact Mass425.16
IUPAC Name3-(3,5-dimethylphenyl)-2-[(1R)-1-phenylethyl]sulfanyl-5H-pyrimido[5,4-b]indol-4-one
SMILESCc1cc(C)cc(-n2c(S[C@H](C)c3ccccc3)nc3c([nH]c4ccccc43)c2=O)c1
InChIInChI=1S/C26H23N3OS/c1-16-13-17(2)15-20(14-16)29-25(30)24-23(21-11-7-8-12-22(21)27-24)28-26(29)31-18(3)19-9-5-4-6-10-19/h4-15,18,27H,1-3H3/t18-/m1/s1
InChIKeyDSFXIJXNUHLWSM-GOSISDBHSA-N
XLogP6.34
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.56
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-(3,5-dimethylphenyl)-2-[(1R)-1-phenylethyl]sulfanyl-5H-pyrimido[5,4-b]indol-4-one with MolForge

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Related Compounds

N-(2,4-dimethylphenyl)-2-[[3-(3,5-dimethylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide
CID 5072896
2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-3-(3,5-dimethylphenyl)-5H-pyrimido[5,4-b]indol-4-one
CID 2156060
ethyl (2S)-2-[[3-(3-methoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]propanoate
CID 2156113
2-[[3-(2-methylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]propanoic acid
CID 16816487
2-butan-2-ylsulfanyl-3-(3-methoxyphenyl)-5H-pyrimido[5,4-b]indol-4-one
CID 23966036
N-(1,3-benzodioxol-5-yl)-2-[[3-(3,5-dimethylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide
CID 2156067
(2R)-2-[[3-(2,5-dimethylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]hexanoic acid
CID 27621076
N-(2,5-dimethylphenyl)-2-[(4-oxo-3-phenyl-5H-pyrimido[5,4-b]indol-2-yl)sulfanyl]acetamide
CID 2155992
3-[[3-(3,4-dimethoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]pentane-2,4-dione
CID 16817027
2-[[3-(3,4-dimethoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]butanoic acid
CID 16817023
2-butan-2-ylsulfanyl-3-[4-(trifluoromethoxy)phenyl]-5H-pyrimido[5,4-b]indol-4-one
CID 43936323
2-[(4-bromophenyl)methylsulfanyl]-3-phenyl-5H-pyrimido[5,4-b]indol-4-one
CID 3329260

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethylphenyl)-2-[(1R)-1-phenylethyl]sulfanyl-5H-pyrimido[5,4-b]indol-4-one?
The IUPAC name of 3-(3,5-dimethylphenyl)-2-[(1R)-1-phenylethyl]sulfanyl-5H-pyrimido[5,4-b]indol-4-one (CID 27476423) is 3-(3,5-dimethylphenyl)-2-[(1R)-1-phenylethyl]sulfanyl-5H-pyrimido[5,4-b]indol-4-one.
What is the SMILES notation for 3-(3,5-dimethylphenyl)-2-[(1R)-1-phenylethyl]sulfanyl-5H-pyrimido[5,4-b]indol-4-one?
The canonical SMILES for 3-(3,5-dimethylphenyl)-2-[(1R)-1-phenylethyl]sulfanyl-5H-pyrimido[5,4-b]indol-4-one is Cc1cc(C)cc(-n2c(S[C@H](C)c3ccccc3)nc3c([nH]c4ccccc43)c2=O)c1.
What is the InChIKey of 3-(3,5-dimethylphenyl)-2-[(1R)-1-phenylethyl]sulfanyl-5H-pyrimido[5,4-b]indol-4-one?
The InChIKey is DSFXIJXNUHLWSM-GOSISDBHSA-N. The full InChI is InChI=1S/C26H23N3OS/c1-16-13-17(2)15-20(14-16)29-25(30)24-23(21-11-7-8-12-22(21)27-24)28-26(29)31-18(3)19-9-5-4-6-10-19/h4-15,18,27H,1-3H3/t18-/m1/s1.
What are the key properties of 3-(3,5-dimethylphenyl)-2-[(1R)-1-phenylethyl]sulfanyl-5H-pyrimido[5,4-b]indol-4-one?
3-(3,5-dimethylphenyl)-2-[(1R)-1-phenylethyl]sulfanyl-5H-pyrimido[5,4-b]indol-4-one has a molecular weight of 425.56 g/mol, XLogP of 6.34, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethylphenyl)-2-[(1R)-1-phenylethyl]sulfanyl-5H-pyrimido[5,4-b]indol-4-one is sourced from PubChem (CID 27476423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).