3-benzyl-5-[(2-chloro-4-fluorophenyl)methyl]pyrimido[5,4-b]indol-4-one

C24H17ClFN3O — CID 53026370

IUPAC3-benzyl-5-[(2-chloro-4-fluorophenyl)methyl]pyrimido[5,4-b]indol-4-one
SMILESO=c1c2c(ncn1Cc1ccccc1)c1ccccc1n2Cc1ccc(F)cc1Cl
InChIInChI=1S/C24H17ClFN3O/c25-20-12-18(26)11-10-17(20)14-29-21-9-5-4-8-19(21)22-23(29)24(30)28(15-27-22)13-16-6-2-1-3-7-16/h1-12,15H,13-14H2
InChIKeyGGDBROWJQIDQNE-UHFFFAOYSA-N
MW417.87 g/mol
LogP5.24
Rot. Bonds4

About 3-benzyl-5-[(2-chloro-4-fluorophenyl)methyl]pyrimido[5,4-b]indol-4-one

3-benzyl-5-[(2-chloro-4-fluorophenyl)methyl]pyrimido[5,4-b]indol-4-one (PubChem CID 53026370) has the molecular formula C24H17ClFN3O and a molecular weight of 417.87 g/mol. Its IUPAC name is 3-benzyl-5-[(2-chloro-4-fluorophenyl)methyl]pyrimido[5,4-b]indol-4-one.

Molecular Properties

Compound Name3-benzyl-5-[(2-chloro-4-fluorophenyl)methyl]pyrimido[5,4-b]indol-4-one
PubChem CID53026370
Molecular FormulaC24H17ClFN3O
Molecular Weight417.87 g/mol
Exact Mass417.10
IUPAC Name3-benzyl-5-[(2-chloro-4-fluorophenyl)methyl]pyrimido[5,4-b]indol-4-one
SMILESO=c1c2c(ncn1Cc1ccccc1)c1ccccc1n2Cc1ccc(F)cc1Cl
InChIInChI=1S/C24H17ClFN3O/c25-20-12-18(26)11-10-17(20)14-29-21-9-5-4-8-19(21)22-23(29)24(30)28(15-27-22)13-16-6-2-1-3-7-16/h1-12,15H,13-14H2
InChIKeyGGDBROWJQIDQNE-UHFFFAOYSA-N
XLogP5.24
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.87
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-benzyl-8-fluoro-3-[(4-fluorophenyl)methyl]pyrimido[5,4-b]indol-4-one
CID 53026464
3,5-bis[(2-chlorophenyl)methyl]pyrimido[5,4-b]indol-4-one
CID 53026433
3-[(4-fluorophenyl)methyl]-5-[(3-methylphenyl)methyl]pyrimido[5,4-b]indol-4-one
CID 53026390
5-[(3-fluorophenyl)methyl]-3-[(4-methoxyphenyl)methyl]pyrimido[5,4-b]indol-4-one
CID 53026380
N-benzyl-2-(3-benzyl-8-fluoro-4-oxopyrimido[5,4-b]indol-5-yl)acetamide
CID 53026088
5-benzyl-3-[(3-methoxyphenyl)methyl]pyrimido[5,4-b]indol-4-one
CID 53026427
8-[(2-chloro-4-fluorophenyl)methyl]-14-thia-8,11,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,15-pentaen-10-one
CID 7694120
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-[(4-fluorophenyl)methyl]pyrimido[5,4-b]indol-4-one
CID 53026416
5-[(2-chlorophenyl)methyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-8-fluoropyrimido[5,4-b]indol-4-one
CID 53026492
2-(3-benzyl-8-fluoro-4-oxopyrimido[5,4-b]indol-5-yl)-N-(4-chlorophenyl)acetamide
CID 53026114
3-benzyl-7-fluoroquinazolin-4-one
CID 17474862

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-5-[(2-chloro-4-fluorophenyl)methyl]pyrimido[5,4-b]indol-4-one?
The IUPAC name of 3-benzyl-5-[(2-chloro-4-fluorophenyl)methyl]pyrimido[5,4-b]indol-4-one (CID 53026370) is 3-benzyl-5-[(2-chloro-4-fluorophenyl)methyl]pyrimido[5,4-b]indol-4-one.
What is the SMILES notation for 3-benzyl-5-[(2-chloro-4-fluorophenyl)methyl]pyrimido[5,4-b]indol-4-one?
The canonical SMILES for 3-benzyl-5-[(2-chloro-4-fluorophenyl)methyl]pyrimido[5,4-b]indol-4-one is O=c1c2c(ncn1Cc1ccccc1)c1ccccc1n2Cc1ccc(F)cc1Cl.
What is the InChIKey of 3-benzyl-5-[(2-chloro-4-fluorophenyl)methyl]pyrimido[5,4-b]indol-4-one?
The InChIKey is GGDBROWJQIDQNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17ClFN3O/c25-20-12-18(26)11-10-17(20)14-29-21-9-5-4-8-19(21)22-23(29)24(30)28(15-27-22)13-16-6-2-1-3-7-16/h1-12,15H,13-14H2.
What are the key properties of 3-benzyl-5-[(2-chloro-4-fluorophenyl)methyl]pyrimido[5,4-b]indol-4-one?
3-benzyl-5-[(2-chloro-4-fluorophenyl)methyl]pyrimido[5,4-b]indol-4-one has a molecular weight of 417.87 g/mol, XLogP of 5.24, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-5-[(2-chloro-4-fluorophenyl)methyl]pyrimido[5,4-b]indol-4-one is sourced from PubChem (CID 53026370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).