3,5-bis[(2-chlorophenyl)methyl]pyrimido[5,4-b]indol-4-one

C24H17Cl2N3O — CID 53026433

IUPAC3,5-bis[(2-chlorophenyl)methyl]pyrimido[5,4-b]indol-4-one
SMILESO=c1c2c(ncn1Cc1ccccc1Cl)c1ccccc1n2Cc1ccccc1Cl
InChIInChI=1S/C24H17Cl2N3O/c25-19-10-4-1-7-16(19)13-28-15-27-22-18-9-3-6-12-21(18)29(23(22)24(28)30)14-17-8-2-5-11-20(17)26/h1-12,15H,13-14H2
InChIKeyNEZQNJGCXSOPSB-UHFFFAOYSA-N
MW434.33 g/mol
LogP5.75
Rot. Bonds4

About 3,5-bis[(2-chlorophenyl)methyl]pyrimido[5,4-b]indol-4-one

3,5-bis[(2-chlorophenyl)methyl]pyrimido[5,4-b]indol-4-one (PubChem CID 53026433) has the molecular formula C24H17Cl2N3O and a molecular weight of 434.33 g/mol. Its IUPAC name is 3,5-bis[(2-chlorophenyl)methyl]pyrimido[5,4-b]indol-4-one.

Molecular Properties

Compound Name3,5-bis[(2-chlorophenyl)methyl]pyrimido[5,4-b]indol-4-one
PubChem CID53026433
Molecular FormulaC24H17Cl2N3O
Molecular Weight434.33 g/mol
Exact Mass433.07
IUPAC Name3,5-bis[(2-chlorophenyl)methyl]pyrimido[5,4-b]indol-4-one
SMILESO=c1c2c(ncn1Cc1ccccc1Cl)c1ccccc1n2Cc1ccccc1Cl
InChIInChI=1S/C24H17Cl2N3O/c25-19-10-4-1-7-16(19)13-28-15-27-22-18-9-3-6-12-21(18)29(23(22)24(28)30)14-17-8-2-5-11-20(17)26/h1-12,15H,13-14H2
InChIKeyNEZQNJGCXSOPSB-UHFFFAOYSA-N
XLogP5.75
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.33
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-benzyl-5-[(2-chloro-4-fluorophenyl)methyl]pyrimido[5,4-b]indol-4-one
CID 53026370
N-[(2-chlorophenyl)methyl]-2-[3-[(4-methoxyphenyl)methyl]-4-oxopyrimido[5,4-b]indol-5-yl]acetamide
CID 53025990
2-[3-[(2-chlorophenyl)methyl]-8-methyl-4-oxopyrimido[5,4-b]indol-5-yl]-N-(2,4,6-trimethylphenyl)acetamide
CID 53026351
2-[3-[(2-chlorophenyl)methyl]-8-fluoro-4-oxopyrimido[5,4-b]indol-5-yl]-N-(2-fluorophenyl)acetamide
CID 53026186
2-[3-[(2-chlorophenyl)methyl]-8-methyl-4-oxopyrimido[5,4-b]indol-5-yl]-N-(2-methylphenyl)acetamide
CID 53026350
5-[(2-chlorophenyl)methyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-8-fluoropyrimido[5,4-b]indol-4-one
CID 53026492
N-butan-2-yl-2-[3-[(2-chlorophenyl)methyl]-8-methyl-4-oxopyrimido[5,4-b]indol-5-yl]acetamide
CID 53022793
5-benzyl-3-[(3-methoxyphenyl)methyl]pyrimido[5,4-b]indol-4-one
CID 53026427
1-[(2-chlorophenyl)methyl]-3-methylquinazoline-2,4-dione
CID 944822
2-[3-[(2-chlorophenyl)methyl]-8-fluoro-4-oxopyrimido[5,4-b]indol-5-yl]-N-(3-methylbutyl)acetamide
CID 53026205
17-[(2-chlorophenyl)methyl]-7-thia-3,9,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),8,11,13,15-pentaen-2-one
CID 7693957
3-[(4-fluorophenyl)methyl]-5-[(3-methylphenyl)methyl]pyrimido[5,4-b]indol-4-one
CID 53026390

Frequently Asked Questions

What is the IUPAC name of 3,5-bis[(2-chlorophenyl)methyl]pyrimido[5,4-b]indol-4-one?
The IUPAC name of 3,5-bis[(2-chlorophenyl)methyl]pyrimido[5,4-b]indol-4-one (CID 53026433) is 3,5-bis[(2-chlorophenyl)methyl]pyrimido[5,4-b]indol-4-one.
What is the SMILES notation for 3,5-bis[(2-chlorophenyl)methyl]pyrimido[5,4-b]indol-4-one?
The canonical SMILES for 3,5-bis[(2-chlorophenyl)methyl]pyrimido[5,4-b]indol-4-one is O=c1c2c(ncn1Cc1ccccc1Cl)c1ccccc1n2Cc1ccccc1Cl.
What is the InChIKey of 3,5-bis[(2-chlorophenyl)methyl]pyrimido[5,4-b]indol-4-one?
The InChIKey is NEZQNJGCXSOPSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17Cl2N3O/c25-19-10-4-1-7-16(19)13-28-15-27-22-18-9-3-6-12-21(18)29(23(22)24(28)30)14-17-8-2-5-11-20(17)26/h1-12,15H,13-14H2.
What are the key properties of 3,5-bis[(2-chlorophenyl)methyl]pyrimido[5,4-b]indol-4-one?
3,5-bis[(2-chlorophenyl)methyl]pyrimido[5,4-b]indol-4-one has a molecular weight of 434.33 g/mol, XLogP of 5.75, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis[(2-chlorophenyl)methyl]pyrimido[5,4-b]indol-4-one is sourced from PubChem (CID 53026433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).