3-(3-chlorophenyl)-8-methoxy-1-[(4-methoxyphenyl)methyl]-5-methylpyrimido[5,4-b]indole-2,4-dione

C26H22ClN3O4 — CID 20914586

IUPAC3-(3-chlorophenyl)-8-methoxy-1-[(4-methoxyphenyl)methyl]-5-methylpyrimido[5,4-b]indole-2,4-dione
SMILESCOc1ccc(Cn2c(=O)n(-c3cccc(Cl)c3)c(=O)c3c2c2cc(OC)ccc2n3C)cc1
InChIInChI=1S/C26H22ClN3O4/c1-28-22-12-11-20(34-3)14-21(22)23-24(28)25(31)30(18-6-4-5-17(27)13-18)26(32)29(23)15-16-7-9-19(33-2)10-8-16/h4-14H,15H2,1-3H3
InChIKeyWYDFLKZJDUIKPV-UHFFFAOYSA-N
MW475.93 g/mol
LogP4.36
Rot. Bonds5

About 3-(3-chlorophenyl)-8-methoxy-1-[(4-methoxyphenyl)methyl]-5-methylpyrimido[5,4-b]indole-2,4-dione

3-(3-chlorophenyl)-8-methoxy-1-[(4-methoxyphenyl)methyl]-5-methylpyrimido[5,4-b]indole-2,4-dione (PubChem CID 20914586) has the molecular formula C26H22ClN3O4 and a molecular weight of 475.93 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-8-methoxy-1-[(4-methoxyphenyl)methyl]-5-methylpyrimido[5,4-b]indole-2,4-dione.

Molecular Properties

Compound Name3-(3-chlorophenyl)-8-methoxy-1-[(4-methoxyphenyl)methyl]-5-methylpyrimido[5,4-b]indole-2,4-dione
PubChem CID20914586
Molecular FormulaC26H22ClN3O4
Molecular Weight475.93 g/mol
Exact Mass475.13
IUPAC Name3-(3-chlorophenyl)-8-methoxy-1-[(4-methoxyphenyl)methyl]-5-methylpyrimido[5,4-b]indole-2,4-dione
SMILESCOc1ccc(Cn2c(=O)n(-c3cccc(Cl)c3)c(=O)c3c2c2cc(OC)ccc2n3C)cc1
InChIInChI=1S/C26H22ClN3O4/c1-28-22-12-11-20(34-3)14-21(22)23-24(28)25(31)30(18-6-4-5-17(27)13-18)26(32)29(23)15-16-7-9-19(33-2)10-8-16/h4-14H,15H2,1-3H3
InChIKeyWYDFLKZJDUIKPV-UHFFFAOYSA-N
XLogP4.36
TPSA67.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.93
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

8-methoxy-5-methyl-3-(3-methylphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrimido[5,4-b]indole-2,4-dione
CID 20914568
3-(3-chlorophenyl)-1-[(4-ethenylphenyl)methyl]-5,8-dimethylpyrimido[5,4-b]indole-2,4-dione
CID 20914426
1-[(4-chlorophenyl)methyl]-5,8-dimethyl-3-(3-methylphenyl)pyrimido[5,4-b]indole-2,4-dione
CID 16811560
1-[(2-chlorophenyl)methyl]-8-methoxy-5-methyl-3-(4-methylphenyl)pyrimido[5,4-b]indole-2,4-dione
CID 20914504
3-(3-chlorophenyl)-1-[(2,5-dimethylphenyl)methyl]-5,8-dimethylpyrimido[5,4-b]indole-2,4-dione
CID 20914419
8-methoxy-5-methyl-1-(3-methylbutyl)-3-phenylpyrimido[5,4-b]indole-2,4-dione
CID 20914634
3-(3-chlorophenyl)-5,8-dimethyl-1-propylpyrimido[5,4-b]indole-2,4-dione
CID 20914425
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
1-[(3-chlorophenyl)methyl]-5,8-dimethyl-3-(2-methylphenyl)pyrimido[5,4-b]indole-2,4-dione
CID 20914433
1-[(4-fluorophenyl)methyl]-5,8-dimethyl-3-phenylpyrimido[5,4-b]indole-2,4-dione
CID 20914460
2-[8-methoxy-5-methyl-3-(4-methylphenyl)-2,4-dioxopyrimido[5,4-b]indol-1-yl]-N,N-dipropylacetamide
CID 22424017
N-(3,5-dimethylphenyl)-2-[8-methoxy-5-methyl-3-(4-methylphenyl)-2,4-dioxopyrimido[5,4-b]indol-1-yl]acetamide
CID 20914528

Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-8-methoxy-1-[(4-methoxyphenyl)methyl]-5-methylpyrimido[5,4-b]indole-2,4-dione?
The IUPAC name of 3-(3-chlorophenyl)-8-methoxy-1-[(4-methoxyphenyl)methyl]-5-methylpyrimido[5,4-b]indole-2,4-dione (CID 20914586) is 3-(3-chlorophenyl)-8-methoxy-1-[(4-methoxyphenyl)methyl]-5-methylpyrimido[5,4-b]indole-2,4-dione.
What is the SMILES notation for 3-(3-chlorophenyl)-8-methoxy-1-[(4-methoxyphenyl)methyl]-5-methylpyrimido[5,4-b]indole-2,4-dione?
The canonical SMILES for 3-(3-chlorophenyl)-8-methoxy-1-[(4-methoxyphenyl)methyl]-5-methylpyrimido[5,4-b]indole-2,4-dione is COc1ccc(Cn2c(=O)n(-c3cccc(Cl)c3)c(=O)c3c2c2cc(OC)ccc2n3C)cc1.
What is the InChIKey of 3-(3-chlorophenyl)-8-methoxy-1-[(4-methoxyphenyl)methyl]-5-methylpyrimido[5,4-b]indole-2,4-dione?
The InChIKey is WYDFLKZJDUIKPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClN3O4/c1-28-22-12-11-20(34-3)14-21(22)23-24(28)25(31)30(18-6-4-5-17(27)13-18)26(32)29(23)15-16-7-9-19(33-2)10-8-16/h4-14H,15H2,1-3H3.
What are the key properties of 3-(3-chlorophenyl)-8-methoxy-1-[(4-methoxyphenyl)methyl]-5-methylpyrimido[5,4-b]indole-2,4-dione?
3-(3-chlorophenyl)-8-methoxy-1-[(4-methoxyphenyl)methyl]-5-methylpyrimido[5,4-b]indole-2,4-dione has a molecular weight of 475.93 g/mol, XLogP of 4.36, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)-8-methoxy-1-[(4-methoxyphenyl)methyl]-5-methylpyrimido[5,4-b]indole-2,4-dione is sourced from PubChem (CID 20914586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).