3-(3-chlorophenyl)-1-[(4-ethenylphenyl)methyl]-5,8-dimethylpyrimido[5,4-b]indole-2,4-dione

C27H22ClN3O2 — CID 20914426

IUPAC3-(3-chlorophenyl)-1-[(4-ethenylphenyl)methyl]-5,8-dimethylpyrimido[5,4-b]indole-2,4-dione
SMILESC=Cc1ccc(Cn2c(=O)n(-c3cccc(Cl)c3)c(=O)c3c2c2cc(C)ccc2n3C)cc1
InChIInChI=1S/C27H22ClN3O2/c1-4-18-9-11-19(12-10-18)16-30-24-22-14-17(2)8-13-23(22)29(3)25(24)26(32)31(27(30)33)21-7-5-6-20(28)15-21/h4-15H,1,16H2,2-3H3
InChIKeyUHHQEVZRBRFNFM-UHFFFAOYSA-N
MW455.95 g/mol
LogP5.30
Rot. Bonds4

About 3-(3-chlorophenyl)-1-[(4-ethenylphenyl)methyl]-5,8-dimethylpyrimido[5,4-b]indole-2,4-dione

3-(3-chlorophenyl)-1-[(4-ethenylphenyl)methyl]-5,8-dimethylpyrimido[5,4-b]indole-2,4-dione (PubChem CID 20914426) has the molecular formula C27H22ClN3O2 and a molecular weight of 455.95 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-1-[(4-ethenylphenyl)methyl]-5,8-dimethylpyrimido[5,4-b]indole-2,4-dione.

Molecular Properties

Compound Name3-(3-chlorophenyl)-1-[(4-ethenylphenyl)methyl]-5,8-dimethylpyrimido[5,4-b]indole-2,4-dione
PubChem CID20914426
Molecular FormulaC27H22ClN3O2
Molecular Weight455.95 g/mol
Exact Mass455.14
IUPAC Name3-(3-chlorophenyl)-1-[(4-ethenylphenyl)methyl]-5,8-dimethylpyrimido[5,4-b]indole-2,4-dione
SMILESC=Cc1ccc(Cn2c(=O)n(-c3cccc(Cl)c3)c(=O)c3c2c2cc(C)ccc2n3C)cc1
InChIInChI=1S/C27H22ClN3O2/c1-4-18-9-11-19(12-10-18)16-30-24-22-14-17(2)8-13-23(22)29(3)25(24)26(32)31(27(30)33)21-7-5-6-20(28)15-21/h4-15H,1,16H2,2-3H3
InChIKeyUHHQEVZRBRFNFM-UHFFFAOYSA-N
XLogP5.30
TPSA48.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.95
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(4-chlorophenyl)methyl]-5,8-dimethyl-3-(3-methylphenyl)pyrimido[5,4-b]indole-2,4-dione
CID 16811560
3-(3-chlorophenyl)-1-[(2,5-dimethylphenyl)methyl]-5,8-dimethylpyrimido[5,4-b]indole-2,4-dione
CID 20914419
3-(3-chlorophenyl)-5,8-dimethyl-1-propylpyrimido[5,4-b]indole-2,4-dione
CID 20914425
3-(3-chlorophenyl)-8-methoxy-1-[(4-methoxyphenyl)methyl]-5-methylpyrimido[5,4-b]indole-2,4-dione
CID 20914586
1-[(4-fluorophenyl)methyl]-5,8-dimethyl-3-phenylpyrimido[5,4-b]indole-2,4-dione
CID 20914460
1-[(3-chlorophenyl)methyl]-5,8-dimethyl-3-(2-methylphenyl)pyrimido[5,4-b]indole-2,4-dione
CID 20914433
3-(3-chlorophenyl)-5,8-dimethyl-1-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]pyrimido[5,4-b]indole-2,4-dione
CID 22424039
3-benzyl-1-[(4-fluorophenyl)methyl]-5,8-dimethylpyrimido[5,4-b]indole-2,4-dione
CID 20914487
3-(3-chlorophenyl)-1-[(4-methylphenyl)methyl]quinazoline-2,4-dione
CID 17147921
8-methoxy-5-methyl-3-(3-methylphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrimido[5,4-b]indole-2,4-dione
CID 20914568
2-[5,8-dimethyl-3-(3-methylphenyl)-2,4-dioxopyrimido[5,4-b]indol-1-yl]-N-(2,4,6-trimethylphenyl)acetamide
CID 16811548
6-bromo-3-(3-chlorophenyl)-1-[(3-methylphenyl)methyl]quinazoline-2,4-dione
CID 17190267

Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-1-[(4-ethenylphenyl)methyl]-5,8-dimethylpyrimido[5,4-b]indole-2,4-dione?
The IUPAC name of 3-(3-chlorophenyl)-1-[(4-ethenylphenyl)methyl]-5,8-dimethylpyrimido[5,4-b]indole-2,4-dione (CID 20914426) is 3-(3-chlorophenyl)-1-[(4-ethenylphenyl)methyl]-5,8-dimethylpyrimido[5,4-b]indole-2,4-dione.
What is the SMILES notation for 3-(3-chlorophenyl)-1-[(4-ethenylphenyl)methyl]-5,8-dimethylpyrimido[5,4-b]indole-2,4-dione?
The canonical SMILES for 3-(3-chlorophenyl)-1-[(4-ethenylphenyl)methyl]-5,8-dimethylpyrimido[5,4-b]indole-2,4-dione is C=Cc1ccc(Cn2c(=O)n(-c3cccc(Cl)c3)c(=O)c3c2c2cc(C)ccc2n3C)cc1.
What is the InChIKey of 3-(3-chlorophenyl)-1-[(4-ethenylphenyl)methyl]-5,8-dimethylpyrimido[5,4-b]indole-2,4-dione?
The InChIKey is UHHQEVZRBRFNFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22ClN3O2/c1-4-18-9-11-19(12-10-18)16-30-24-22-14-17(2)8-13-23(22)29(3)25(24)26(32)31(27(30)33)21-7-5-6-20(28)15-21/h4-15H,1,16H2,2-3H3.
What are the key properties of 3-(3-chlorophenyl)-1-[(4-ethenylphenyl)methyl]-5,8-dimethylpyrimido[5,4-b]indole-2,4-dione?
3-(3-chlorophenyl)-1-[(4-ethenylphenyl)methyl]-5,8-dimethylpyrimido[5,4-b]indole-2,4-dione has a molecular weight of 455.95 g/mol, XLogP of 5.30, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)-1-[(4-ethenylphenyl)methyl]-5,8-dimethylpyrimido[5,4-b]indole-2,4-dione is sourced from PubChem (CID 20914426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).