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

C26H22ClN3O2 — CID 16811560

IUPAC1-[(4-chlorophenyl)methyl]-5,8-dimethyl-3-(3-methylphenyl)pyrimido[5,4-b]indole-2,4-dione
SMILESCc1cccc(-n2c(=O)c3c(c4cc(C)ccc4n3C)n(Cc3ccc(Cl)cc3)c2=O)c1
InChIInChI=1S/C26H22ClN3O2/c1-16-5-4-6-20(13-16)30-25(31)24-23(21-14-17(2)7-12-22(21)28(24)3)29(26(30)32)15-18-8-10-19(27)11-9-18/h4-14H,15H2,1-3H3
InChIKeyQAJAQYBJPBVTPC-UHFFFAOYSA-N
MW443.93 g/mol
LogP4.96
Rot. Bonds3

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

1-[(4-chlorophenyl)methyl]-5,8-dimethyl-3-(3-methylphenyl)pyrimido[5,4-b]indole-2,4-dione (PubChem CID 16811560) has the molecular formula C26H22ClN3O2 and a molecular weight of 443.93 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-5,8-dimethyl-3-(3-methylphenyl)pyrimido[5,4-b]indole-2,4-dione.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-5,8-dimethyl-3-(3-methylphenyl)pyrimido[5,4-b]indole-2,4-dione
PubChem CID16811560
Molecular FormulaC26H22ClN3O2
Molecular Weight443.93 g/mol
Exact Mass443.14
IUPAC Name1-[(4-chlorophenyl)methyl]-5,8-dimethyl-3-(3-methylphenyl)pyrimido[5,4-b]indole-2,4-dione
SMILESCc1cccc(-n2c(=O)c3c(c4cc(C)ccc4n3C)n(Cc3ccc(Cl)cc3)c2=O)c1
InChIInChI=1S/C26H22ClN3O2/c1-16-5-4-6-20(13-16)30-25(31)24-23(21-14-17(2)7-12-22(21)28(24)3)29(26(30)32)15-18-8-10-19(27)11-9-18/h4-14H,15H2,1-3H3
InChIKeyQAJAQYBJPBVTPC-UHFFFAOYSA-N
XLogP4.96
TPSA48.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.93
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-5,8-dimethyl-3-(3-methylphenyl)pyrimido[5,4-b]indole-2,4-dione?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-5,8-dimethyl-3-(3-methylphenyl)pyrimido[5,4-b]indole-2,4-dione (CID 16811560) is 1-[(4-chlorophenyl)methyl]-5,8-dimethyl-3-(3-methylphenyl)pyrimido[5,4-b]indole-2,4-dione.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-5,8-dimethyl-3-(3-methylphenyl)pyrimido[5,4-b]indole-2,4-dione?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-5,8-dimethyl-3-(3-methylphenyl)pyrimido[5,4-b]indole-2,4-dione is Cc1cccc(-n2c(=O)c3c(c4cc(C)ccc4n3C)n(Cc3ccc(Cl)cc3)c2=O)c1.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-5,8-dimethyl-3-(3-methylphenyl)pyrimido[5,4-b]indole-2,4-dione?
The InChIKey is QAJAQYBJPBVTPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClN3O2/c1-16-5-4-6-20(13-16)30-25(31)24-23(21-14-17(2)7-12-22(21)28(24)3)29(26(30)32)15-18-8-10-19(27)11-9-18/h4-14H,15H2,1-3H3.
What are the key properties of 1-[(4-chlorophenyl)methyl]-5,8-dimethyl-3-(3-methylphenyl)pyrimido[5,4-b]indole-2,4-dione?
1-[(4-chlorophenyl)methyl]-5,8-dimethyl-3-(3-methylphenyl)pyrimido[5,4-b]indole-2,4-dione has a molecular weight of 443.93 g/mol, XLogP of 4.96, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-5,8-dimethyl-3-(3-methylphenyl)pyrimido[5,4-b]indole-2,4-dione is sourced from PubChem (CID 16811560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).