8-methyl-3-[(1S)-1-phenylethyl]-5-[[3-(trifluoromethyl)phenyl]methyl]pyrimido[5,4-b]indol-4-one

C27H22F3N3O — CID 93056198

IUPAC8-methyl-3-[(1S)-1-phenylethyl]-5-[[3-(trifluoromethyl)phenyl]methyl]pyrimido[5,4-b]indol-4-one
SMILESCc1ccc2c(c1)c1ncn([C@@H](C)c3ccccc3)c(=O)c1n2Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C27H22F3N3O/c1-17-11-12-23-22(13-17)24-25(32(23)15-19-7-6-10-21(14-19)27(28,29)30)26(34)33(16-31-24)18(2)20-8-4-3-5-9-20/h3-14,16,18H,15H2,1-2H3/t18-/m0/s1
InChIKeyRGVYHQWDPBERNC-SFHVURJKSA-N
MW461.49 g/mol
LogP6.34
Rot. Bonds4

About 8-methyl-3-[(1S)-1-phenylethyl]-5-[[3-(trifluoromethyl)phenyl]methyl]pyrimido[5,4-b]indol-4-one

8-methyl-3-[(1S)-1-phenylethyl]-5-[[3-(trifluoromethyl)phenyl]methyl]pyrimido[5,4-b]indol-4-one (PubChem CID 93056198) has the molecular formula C27H22F3N3O and a molecular weight of 461.49 g/mol. Its IUPAC name is 8-methyl-3-[(1S)-1-phenylethyl]-5-[[3-(trifluoromethyl)phenyl]methyl]pyrimido[5,4-b]indol-4-one.

Molecular Properties

Compound Name8-methyl-3-[(1S)-1-phenylethyl]-5-[[3-(trifluoromethyl)phenyl]methyl]pyrimido[5,4-b]indol-4-one
PubChem CID93056198
Molecular FormulaC27H22F3N3O
Molecular Weight461.49 g/mol
Exact Mass461.17
IUPAC Name8-methyl-3-[(1S)-1-phenylethyl]-5-[[3-(trifluoromethyl)phenyl]methyl]pyrimido[5,4-b]indol-4-one
SMILESCc1ccc2c(c1)c1ncn([C@@H](C)c3ccccc3)c(=O)c1n2Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C27H22F3N3O/c1-17-11-12-23-22(13-17)24-25(32(23)15-19-7-6-10-21(14-19)27(28,29)30)26(34)33(16-31-24)18(2)20-8-4-3-5-9-20/h3-14,16,18H,15H2,1-2H3/t18-/m0/s1
InChIKeyRGVYHQWDPBERNC-SFHVURJKSA-N
XLogP6.34
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.49
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(4-chlorophenyl)methyl]-8-methyl-3-[(1S)-1-phenylethyl]pyrimido[5,4-b]indol-4-one
CID 93056192
5-[(2-chloro-6-fluorophenyl)methyl]-8-methyl-3-[(1R)-1-phenylethyl]pyrimido[5,4-b]indol-4-one
CID 93056195
5-benzyl-8-methyl-3-(2-phenylpropyl)pyrimido[5,4-b]indol-4-one
CID 53026622
5-[(2-chlorophenyl)methyl]-8-fluoro-3-[(1S)-1-phenylethyl]pyrimido[5,4-b]indol-4-one
CID 92746413
3-benzyl-5-[(3-methoxyphenyl)methyl]-8-methylpyrimido[5,4-b]indol-4-one
CID 53026559
5-[(4-fluorophenyl)methyl]-8-methyl-3-(2-phenylethyl)pyrimido[5,4-b]indol-4-one
CID 53026598
3-[2-(3,4-dimethoxyphenyl)ethyl]-5-[[3-(trifluoromethyl)phenyl]methyl]pyrimido[5,4-b]indol-4-one
CID 53026419
3-[2-(3,4-dimethoxyphenyl)ethyl]-8-methyl-5-[(3-methylphenyl)methyl]pyrimido[5,4-b]indol-4-one
CID 53026604
3-[(4-fluorophenyl)methyl]-5-[(3-methylphenyl)methyl]pyrimido[5,4-b]indol-4-one
CID 53026390
3-methoxy-4-phenyl-1-[[3-(trifluoromethyl)phenyl]methyl]quinolin-2-one
CID 142438224
5-benzyl-8-fluoro-3-[(4-fluorophenyl)methyl]pyrimido[5,4-b]indol-4-one
CID 53026464
3-[[3-(trifluoromethyl)phenyl]methyl]quinazolin-4-one
CID 4809358

Frequently Asked Questions

What is the IUPAC name of 8-methyl-3-[(1S)-1-phenylethyl]-5-[[3-(trifluoromethyl)phenyl]methyl]pyrimido[5,4-b]indol-4-one?
The IUPAC name of 8-methyl-3-[(1S)-1-phenylethyl]-5-[[3-(trifluoromethyl)phenyl]methyl]pyrimido[5,4-b]indol-4-one (CID 93056198) is 8-methyl-3-[(1S)-1-phenylethyl]-5-[[3-(trifluoromethyl)phenyl]methyl]pyrimido[5,4-b]indol-4-one.
What is the SMILES notation for 8-methyl-3-[(1S)-1-phenylethyl]-5-[[3-(trifluoromethyl)phenyl]methyl]pyrimido[5,4-b]indol-4-one?
The canonical SMILES for 8-methyl-3-[(1S)-1-phenylethyl]-5-[[3-(trifluoromethyl)phenyl]methyl]pyrimido[5,4-b]indol-4-one is Cc1ccc2c(c1)c1ncn([C@@H](C)c3ccccc3)c(=O)c1n2Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of 8-methyl-3-[(1S)-1-phenylethyl]-5-[[3-(trifluoromethyl)phenyl]methyl]pyrimido[5,4-b]indol-4-one?
The InChIKey is RGVYHQWDPBERNC-SFHVURJKSA-N. The full InChI is InChI=1S/C27H22F3N3O/c1-17-11-12-23-22(13-17)24-25(32(23)15-19-7-6-10-21(14-19)27(28,29)30)26(34)33(16-31-24)18(2)20-8-4-3-5-9-20/h3-14,16,18H,15H2,1-2H3/t18-/m0/s1.
What are the key properties of 8-methyl-3-[(1S)-1-phenylethyl]-5-[[3-(trifluoromethyl)phenyl]methyl]pyrimido[5,4-b]indol-4-one?
8-methyl-3-[(1S)-1-phenylethyl]-5-[[3-(trifluoromethyl)phenyl]methyl]pyrimido[5,4-b]indol-4-one has a molecular weight of 461.49 g/mol, XLogP of 6.34, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-3-[(1S)-1-phenylethyl]-5-[[3-(trifluoromethyl)phenyl]methyl]pyrimido[5,4-b]indol-4-one is sourced from PubChem (CID 93056198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).