5-[(2-chloro-6-fluorophenyl)methyl]-8-methyl-3-[(1R)-1-phenylethyl]pyrimido[5,4-b]indol-4-one

C26H21ClFN3O — CID 93056195

IUPAC5-[(2-chloro-6-fluorophenyl)methyl]-8-methyl-3-[(1R)-1-phenylethyl]pyrimido[5,4-b]indol-4-one
SMILESCc1ccc2c(c1)c1ncn([C@H](C)c3ccccc3)c(=O)c1n2Cc1c(F)cccc1Cl
InChIInChI=1S/C26H21ClFN3O/c1-16-11-12-23-19(13-16)24-25(30(23)14-20-21(27)9-6-10-22(20)28)26(32)31(15-29-24)17(2)18-7-4-3-5-8-18/h3-13,15,17H,14H2,1-2H3/t17-/m1/s1
InChIKeyRNJFAFAKOMCJHC-QGZVFWFLSA-N
MW445.93 g/mol
LogP6.11
Rot. Bonds4

About 5-[(2-chloro-6-fluorophenyl)methyl]-8-methyl-3-[(1R)-1-phenylethyl]pyrimido[5,4-b]indol-4-one

5-[(2-chloro-6-fluorophenyl)methyl]-8-methyl-3-[(1R)-1-phenylethyl]pyrimido[5,4-b]indol-4-one (PubChem CID 93056195) has the molecular formula C26H21ClFN3O and a molecular weight of 445.93 g/mol. Its IUPAC name is 5-[(2-chloro-6-fluorophenyl)methyl]-8-methyl-3-[(1R)-1-phenylethyl]pyrimido[5,4-b]indol-4-one.

Molecular Properties

Compound Name5-[(2-chloro-6-fluorophenyl)methyl]-8-methyl-3-[(1R)-1-phenylethyl]pyrimido[5,4-b]indol-4-one
PubChem CID93056195
Molecular FormulaC26H21ClFN3O
Molecular Weight445.93 g/mol
Exact Mass445.14
IUPAC Name5-[(2-chloro-6-fluorophenyl)methyl]-8-methyl-3-[(1R)-1-phenylethyl]pyrimido[5,4-b]indol-4-one
SMILESCc1ccc2c(c1)c1ncn([C@H](C)c3ccccc3)c(=O)c1n2Cc1c(F)cccc1Cl
InChIInChI=1S/C26H21ClFN3O/c1-16-11-12-23-19(13-16)24-25(30(23)14-20-21(27)9-6-10-22(20)28)26(32)31(15-29-24)17(2)18-7-4-3-5-8-18/h3-13,15,17H,14H2,1-2H3/t17-/m1/s1
InChIKeyRNJFAFAKOMCJHC-QGZVFWFLSA-N
XLogP6.11
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.93
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(2-chloro-6-fluorophenyl)methyl]-8-methyl-3-[(1R)-1-phenylethyl]pyrimido[5,4-b]indol-4-one?
The IUPAC name of 5-[(2-chloro-6-fluorophenyl)methyl]-8-methyl-3-[(1R)-1-phenylethyl]pyrimido[5,4-b]indol-4-one (CID 93056195) is 5-[(2-chloro-6-fluorophenyl)methyl]-8-methyl-3-[(1R)-1-phenylethyl]pyrimido[5,4-b]indol-4-one.
What is the SMILES notation for 5-[(2-chloro-6-fluorophenyl)methyl]-8-methyl-3-[(1R)-1-phenylethyl]pyrimido[5,4-b]indol-4-one?
The canonical SMILES for 5-[(2-chloro-6-fluorophenyl)methyl]-8-methyl-3-[(1R)-1-phenylethyl]pyrimido[5,4-b]indol-4-one is Cc1ccc2c(c1)c1ncn([C@H](C)c3ccccc3)c(=O)c1n2Cc1c(F)cccc1Cl.
What is the InChIKey of 5-[(2-chloro-6-fluorophenyl)methyl]-8-methyl-3-[(1R)-1-phenylethyl]pyrimido[5,4-b]indol-4-one?
The InChIKey is RNJFAFAKOMCJHC-QGZVFWFLSA-N. The full InChI is InChI=1S/C26H21ClFN3O/c1-16-11-12-23-19(13-16)24-25(30(23)14-20-21(27)9-6-10-22(20)28)26(32)31(15-29-24)17(2)18-7-4-3-5-8-18/h3-13,15,17H,14H2,1-2H3/t17-/m1/s1.
What are the key properties of 5-[(2-chloro-6-fluorophenyl)methyl]-8-methyl-3-[(1R)-1-phenylethyl]pyrimido[5,4-b]indol-4-one?
5-[(2-chloro-6-fluorophenyl)methyl]-8-methyl-3-[(1R)-1-phenylethyl]pyrimido[5,4-b]indol-4-one has a molecular weight of 445.93 g/mol, XLogP of 6.11, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-chloro-6-fluorophenyl)methyl]-8-methyl-3-[(1R)-1-phenylethyl]pyrimido[5,4-b]indol-4-one is sourced from PubChem (CID 93056195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).