1-[(2-chloro-4-fluorophenyl)methyl]-5,8-dimethyl-3-(2-methylphenyl)pyrimido[5,4-b]indole-2,4-dione

C26H21ClFN3O2 — CID 20914438

IUPAC1-[(2-chloro-4-fluorophenyl)methyl]-5,8-dimethyl-3-(2-methylphenyl)pyrimido[5,4-b]indole-2,4-dione
SMILESCc1ccc2c(c1)c1c(c(=O)n(-c3ccccc3C)c(=O)n1Cc1ccc(F)cc1Cl)n2C
InChIInChI=1S/C26H21ClFN3O2/c1-15-8-11-22-19(12-15)23-24(29(22)3)25(32)31(21-7-5-4-6-16(21)2)26(33)30(23)14-17-9-10-18(28)13-20(17)27/h4-13H,14H2,1-3H3
InChIKeyQKKNPHLRPFNLMG-UHFFFAOYSA-N
MW461.92 g/mol
LogP5.10
Rot. Bonds3

About 1-[(2-chloro-4-fluorophenyl)methyl]-5,8-dimethyl-3-(2-methylphenyl)pyrimido[5,4-b]indole-2,4-dione

1-[(2-chloro-4-fluorophenyl)methyl]-5,8-dimethyl-3-(2-methylphenyl)pyrimido[5,4-b]indole-2,4-dione (PubChem CID 20914438) has the molecular formula C26H21ClFN3O2 and a molecular weight of 461.92 g/mol. Its IUPAC name is 1-[(2-chloro-4-fluorophenyl)methyl]-5,8-dimethyl-3-(2-methylphenyl)pyrimido[5,4-b]indole-2,4-dione.

Molecular Properties

Compound Name1-[(2-chloro-4-fluorophenyl)methyl]-5,8-dimethyl-3-(2-methylphenyl)pyrimido[5,4-b]indole-2,4-dione
PubChem CID20914438
Molecular FormulaC26H21ClFN3O2
Molecular Weight461.92 g/mol
Exact Mass461.13
IUPAC Name1-[(2-chloro-4-fluorophenyl)methyl]-5,8-dimethyl-3-(2-methylphenyl)pyrimido[5,4-b]indole-2,4-dione
SMILESCc1ccc2c(c1)c1c(c(=O)n(-c3ccccc3C)c(=O)n1Cc1ccc(F)cc1Cl)n2C
InChIInChI=1S/C26H21ClFN3O2/c1-15-8-11-22-19(12-15)23-24(29(22)3)25(32)31(21-7-5-4-6-16(21)2)26(33)30(23)14-17-9-10-18(28)13-20(17)27/h4-13H,14H2,1-3H3
InChIKeyQKKNPHLRPFNLMG-UHFFFAOYSA-N
XLogP5.10
TPSA48.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.92
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-4-fluorophenyl)methyl]-5,8-dimethyl-3-(2-methylphenyl)pyrimido[5,4-b]indole-2,4-dione?
The IUPAC name of 1-[(2-chloro-4-fluorophenyl)methyl]-5,8-dimethyl-3-(2-methylphenyl)pyrimido[5,4-b]indole-2,4-dione (CID 20914438) is 1-[(2-chloro-4-fluorophenyl)methyl]-5,8-dimethyl-3-(2-methylphenyl)pyrimido[5,4-b]indole-2,4-dione.
What is the SMILES notation for 1-[(2-chloro-4-fluorophenyl)methyl]-5,8-dimethyl-3-(2-methylphenyl)pyrimido[5,4-b]indole-2,4-dione?
The canonical SMILES for 1-[(2-chloro-4-fluorophenyl)methyl]-5,8-dimethyl-3-(2-methylphenyl)pyrimido[5,4-b]indole-2,4-dione is Cc1ccc2c(c1)c1c(c(=O)n(-c3ccccc3C)c(=O)n1Cc1ccc(F)cc1Cl)n2C.
What is the InChIKey of 1-[(2-chloro-4-fluorophenyl)methyl]-5,8-dimethyl-3-(2-methylphenyl)pyrimido[5,4-b]indole-2,4-dione?
The InChIKey is QKKNPHLRPFNLMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClFN3O2/c1-15-8-11-22-19(12-15)23-24(29(22)3)25(32)31(21-7-5-4-6-16(21)2)26(33)30(23)14-17-9-10-18(28)13-20(17)27/h4-13H,14H2,1-3H3.
What are the key properties of 1-[(2-chloro-4-fluorophenyl)methyl]-5,8-dimethyl-3-(2-methylphenyl)pyrimido[5,4-b]indole-2,4-dione?
1-[(2-chloro-4-fluorophenyl)methyl]-5,8-dimethyl-3-(2-methylphenyl)pyrimido[5,4-b]indole-2,4-dione has a molecular weight of 461.92 g/mol, XLogP of 5.10, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-4-fluorophenyl)methyl]-5,8-dimethyl-3-(2-methylphenyl)pyrimido[5,4-b]indole-2,4-dione is sourced from PubChem (CID 20914438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).