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

C27H24ClN3O2 — CID 20914419

IUPAC3-(3-chlorophenyl)-1-[(2,5-dimethylphenyl)methyl]-5,8-dimethylpyrimido[5,4-b]indole-2,4-dione
SMILESCc1ccc(C)c(Cn2c(=O)n(-c3cccc(Cl)c3)c(=O)c3c2c2cc(C)ccc2n3C)c1
InChIInChI=1S/C27H24ClN3O2/c1-16-8-10-18(3)19(12-16)15-30-24-22-13-17(2)9-11-23(22)29(4)25(24)26(32)31(27(30)33)21-7-5-6-20(28)14-21/h5-14H,15H2,1-4H3
InChIKeyQRMWCYGUBFJQGU-UHFFFAOYSA-N
MW457.96 g/mol
LogP5.27
Rot. Bonds3

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

3-(3-chlorophenyl)-1-[(2,5-dimethylphenyl)methyl]-5,8-dimethylpyrimido[5,4-b]indole-2,4-dione (PubChem CID 20914419) has the molecular formula C27H24ClN3O2 and a molecular weight of 457.96 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-1-[(2,5-dimethylphenyl)methyl]-5,8-dimethylpyrimido[5,4-b]indole-2,4-dione.

Molecular Properties

Compound Name3-(3-chlorophenyl)-1-[(2,5-dimethylphenyl)methyl]-5,8-dimethylpyrimido[5,4-b]indole-2,4-dione
PubChem CID20914419
Molecular FormulaC27H24ClN3O2
Molecular Weight457.96 g/mol
Exact Mass457.16
IUPAC Name3-(3-chlorophenyl)-1-[(2,5-dimethylphenyl)methyl]-5,8-dimethylpyrimido[5,4-b]indole-2,4-dione
SMILESCc1ccc(C)c(Cn2c(=O)n(-c3cccc(Cl)c3)c(=O)c3c2c2cc(C)ccc2n3C)c1
InChIInChI=1S/C27H24ClN3O2/c1-16-8-10-18(3)19(12-16)15-30-24-22-13-17(2)9-11-23(22)29(4)25(24)26(32)31(27(30)33)21-7-5-6-20(28)14-21/h5-14H,15H2,1-4H3
InChIKeyQRMWCYGUBFJQGU-UHFFFAOYSA-N
XLogP5.27
TPSA48.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.96
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-1-[(2,5-dimethylphenyl)methyl]-5,8-dimethylpyrimido[5,4-b]indole-2,4-dione?
The IUPAC name of 3-(3-chlorophenyl)-1-[(2,5-dimethylphenyl)methyl]-5,8-dimethylpyrimido[5,4-b]indole-2,4-dione (CID 20914419) is 3-(3-chlorophenyl)-1-[(2,5-dimethylphenyl)methyl]-5,8-dimethylpyrimido[5,4-b]indole-2,4-dione.
What is the SMILES notation for 3-(3-chlorophenyl)-1-[(2,5-dimethylphenyl)methyl]-5,8-dimethylpyrimido[5,4-b]indole-2,4-dione?
The canonical SMILES for 3-(3-chlorophenyl)-1-[(2,5-dimethylphenyl)methyl]-5,8-dimethylpyrimido[5,4-b]indole-2,4-dione is Cc1ccc(C)c(Cn2c(=O)n(-c3cccc(Cl)c3)c(=O)c3c2c2cc(C)ccc2n3C)c1.
What is the InChIKey of 3-(3-chlorophenyl)-1-[(2,5-dimethylphenyl)methyl]-5,8-dimethylpyrimido[5,4-b]indole-2,4-dione?
The InChIKey is QRMWCYGUBFJQGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClN3O2/c1-16-8-10-18(3)19(12-16)15-30-24-22-13-17(2)9-11-23(22)29(4)25(24)26(32)31(27(30)33)21-7-5-6-20(28)14-21/h5-14H,15H2,1-4H3.
What are the key properties of 3-(3-chlorophenyl)-1-[(2,5-dimethylphenyl)methyl]-5,8-dimethylpyrimido[5,4-b]indole-2,4-dione?
3-(3-chlorophenyl)-1-[(2,5-dimethylphenyl)methyl]-5,8-dimethylpyrimido[5,4-b]indole-2,4-dione has a molecular weight of 457.96 g/mol, XLogP of 5.27, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)-1-[(2,5-dimethylphenyl)methyl]-5,8-dimethylpyrimido[5,4-b]indole-2,4-dione is sourced from PubChem (CID 20914419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).