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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).