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

C26H22ClN3O — CID 93056192

IUPAC5-[(4-chlorophenyl)methyl]-8-methyl-3-[(1S)-1-phenylethyl]pyrimido[5,4-b]indol-4-one
SMILESCc1ccc2c(c1)c1ncn([C@@H](C)c3ccccc3)c(=O)c1n2Cc1ccc(Cl)cc1
InChIInChI=1S/C26H22ClN3O/c1-17-8-13-23-22(14-17)24-25(29(23)15-19-9-11-21(27)12-10-19)26(31)30(16-28-24)18(2)20-6-4-3-5-7-20/h3-14,16,18H,15H2,1-2H3/t18-/m0/s1
InChIKeyNZWPKKJYCPTVJT-SFHVURJKSA-N
MW427.94 g/mol
LogP5.97
Rot. Bonds4

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

5-[(4-chlorophenyl)methyl]-8-methyl-3-[(1S)-1-phenylethyl]pyrimido[5,4-b]indol-4-one (PubChem CID 93056192) has the molecular formula C26H22ClN3O and a molecular weight of 427.94 g/mol. Its IUPAC name is 5-[(4-chlorophenyl)methyl]-8-methyl-3-[(1S)-1-phenylethyl]pyrimido[5,4-b]indol-4-one.

Molecular Properties

Compound Name5-[(4-chlorophenyl)methyl]-8-methyl-3-[(1S)-1-phenylethyl]pyrimido[5,4-b]indol-4-one
PubChem CID93056192
Molecular FormulaC26H22ClN3O
Molecular Weight427.94 g/mol
Exact Mass427.15
IUPAC Name5-[(4-chlorophenyl)methyl]-8-methyl-3-[(1S)-1-phenylethyl]pyrimido[5,4-b]indol-4-one
SMILESCc1ccc2c(c1)c1ncn([C@@H](C)c3ccccc3)c(=O)c1n2Cc1ccc(Cl)cc1
InChIInChI=1S/C26H22ClN3O/c1-17-8-13-23-22(14-17)24-25(29(23)15-19-9-11-21(27)12-10-19)26(31)30(16-28-24)18(2)20-6-4-3-5-7-20/h3-14,16,18H,15H2,1-2H3/t18-/m0/s1
InChIKeyNZWPKKJYCPTVJT-SFHVURJKSA-N
XLogP5.97
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.94
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-chlorophenyl)methyl]-8-methyl-3-[(1S)-1-phenylethyl]pyrimido[5,4-b]indol-4-one?
The IUPAC name of 5-[(4-chlorophenyl)methyl]-8-methyl-3-[(1S)-1-phenylethyl]pyrimido[5,4-b]indol-4-one (CID 93056192) is 5-[(4-chlorophenyl)methyl]-8-methyl-3-[(1S)-1-phenylethyl]pyrimido[5,4-b]indol-4-one.
What is the SMILES notation for 5-[(4-chlorophenyl)methyl]-8-methyl-3-[(1S)-1-phenylethyl]pyrimido[5,4-b]indol-4-one?
The canonical SMILES for 5-[(4-chlorophenyl)methyl]-8-methyl-3-[(1S)-1-phenylethyl]pyrimido[5,4-b]indol-4-one is Cc1ccc2c(c1)c1ncn([C@@H](C)c3ccccc3)c(=O)c1n2Cc1ccc(Cl)cc1.
What is the InChIKey of 5-[(4-chlorophenyl)methyl]-8-methyl-3-[(1S)-1-phenylethyl]pyrimido[5,4-b]indol-4-one?
The InChIKey is NZWPKKJYCPTVJT-SFHVURJKSA-N. The full InChI is InChI=1S/C26H22ClN3O/c1-17-8-13-23-22(14-17)24-25(29(23)15-19-9-11-21(27)12-10-19)26(31)30(16-28-24)18(2)20-6-4-3-5-7-20/h3-14,16,18H,15H2,1-2H3/t18-/m0/s1.
What are the key properties of 5-[(4-chlorophenyl)methyl]-8-methyl-3-[(1S)-1-phenylethyl]pyrimido[5,4-b]indol-4-one?
5-[(4-chlorophenyl)methyl]-8-methyl-3-[(1S)-1-phenylethyl]pyrimido[5,4-b]indol-4-one has a molecular weight of 427.94 g/mol, XLogP of 5.97, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chlorophenyl)methyl]-8-methyl-3-[(1S)-1-phenylethyl]pyrimido[5,4-b]indol-4-one is sourced from PubChem (CID 93056192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).