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

C26H22ClN3O3 — CID 20914504

IUPAC1-[(2-chlorophenyl)methyl]-8-methoxy-5-methyl-3-(4-methylphenyl)pyrimido[5,4-b]indole-2,4-dione
SMILESCOc1ccc2c(c1)c1c(c(=O)n(-c3ccc(C)cc3)c(=O)n1Cc1ccccc1Cl)n2C
InChIInChI=1S/C26H22ClN3O3/c1-16-8-10-18(11-9-16)30-25(31)24-23(20-14-19(33-3)12-13-22(20)28(24)2)29(26(30)32)15-17-6-4-5-7-21(17)27/h4-14H,15H2,1-3H3
InChIKeyRBSDAAJTZLTXHD-UHFFFAOYSA-N
MW459.93 g/mol
LogP4.66
Rot. Bonds4

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

1-[(2-chlorophenyl)methyl]-8-methoxy-5-methyl-3-(4-methylphenyl)pyrimido[5,4-b]indole-2,4-dione (PubChem CID 20914504) has the molecular formula C26H22ClN3O3 and a molecular weight of 459.93 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)methyl]-8-methoxy-5-methyl-3-(4-methylphenyl)pyrimido[5,4-b]indole-2,4-dione.

Molecular Properties

Compound Name1-[(2-chlorophenyl)methyl]-8-methoxy-5-methyl-3-(4-methylphenyl)pyrimido[5,4-b]indole-2,4-dione
PubChem CID20914504
Molecular FormulaC26H22ClN3O3
Molecular Weight459.93 g/mol
Exact Mass459.13
IUPAC Name1-[(2-chlorophenyl)methyl]-8-methoxy-5-methyl-3-(4-methylphenyl)pyrimido[5,4-b]indole-2,4-dione
SMILESCOc1ccc2c(c1)c1c(c(=O)n(-c3ccc(C)cc3)c(=O)n1Cc1ccccc1Cl)n2C
InChIInChI=1S/C26H22ClN3O3/c1-16-8-10-18(11-9-16)30-25(31)24-23(20-14-19(33-3)12-13-22(20)28(24)2)29(26(30)32)15-17-6-4-5-7-21(17)27/h4-14H,15H2,1-3H3
InChIKeyRBSDAAJTZLTXHD-UHFFFAOYSA-N
XLogP4.66
TPSA58.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.93
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-(3-chlorophenyl)-8-methoxy-1-[(4-methoxyphenyl)methyl]-5-methylpyrimido[5,4-b]indole-2,4-dione
CID 20914586
2-[8-methoxy-5-methyl-3-(4-methylphenyl)-2,4-dioxopyrimido[5,4-b]indol-1-yl]-N,N-dipropylacetamide
CID 22424017
8-methoxy-5-methyl-1-(3-methylbutyl)-3-phenylpyrimido[5,4-b]indole-2,4-dione
CID 20914634
N-(3,5-dimethylphenyl)-2-[8-methoxy-5-methyl-3-(4-methylphenyl)-2,4-dioxopyrimido[5,4-b]indol-1-yl]acetamide
CID 20914528
1-[(4-fluorophenyl)methyl]-5,8-dimethyl-3-phenylpyrimido[5,4-b]indole-2,4-dione
CID 20914460
3-(3-chlorophenyl)-1-[(2,5-dimethylphenyl)methyl]-5,8-dimethylpyrimido[5,4-b]indole-2,4-dione
CID 20914419
8-methoxy-5-methyl-3-(3-methylphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrimido[5,4-b]indole-2,4-dione
CID 20914568
1-[(2-chloro-4-fluorophenyl)methyl]-5,8-dimethyl-3-(2-methylphenyl)pyrimido[5,4-b]indole-2,4-dione
CID 20914438
1-[(4-chlorophenyl)methyl]-5,8-dimethyl-3-(3-methylphenyl)pyrimido[5,4-b]indole-2,4-dione
CID 16811560
2-[5,8-dimethyl-3-(4-methylphenyl)-2,4-dioxopyrimido[5,4-b]indol-1-yl]-N-(2-methoxyphenyl)acetamide
CID 46276528
3-(3-chlorophenyl)-5,8-dimethyl-1-propylpyrimido[5,4-b]indole-2,4-dione
CID 20914425
3-(3-chlorophenyl)-1-[(4-ethenylphenyl)methyl]-5,8-dimethylpyrimido[5,4-b]indole-2,4-dione
CID 20914426

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chlorophenyl)methyl]-8-methoxy-5-methyl-3-(4-methylphenyl)pyrimido[5,4-b]indole-2,4-dione?
The IUPAC name of 1-[(2-chlorophenyl)methyl]-8-methoxy-5-methyl-3-(4-methylphenyl)pyrimido[5,4-b]indole-2,4-dione (CID 20914504) is 1-[(2-chlorophenyl)methyl]-8-methoxy-5-methyl-3-(4-methylphenyl)pyrimido[5,4-b]indole-2,4-dione.
What is the SMILES notation for 1-[(2-chlorophenyl)methyl]-8-methoxy-5-methyl-3-(4-methylphenyl)pyrimido[5,4-b]indole-2,4-dione?
The canonical SMILES for 1-[(2-chlorophenyl)methyl]-8-methoxy-5-methyl-3-(4-methylphenyl)pyrimido[5,4-b]indole-2,4-dione is COc1ccc2c(c1)c1c(c(=O)n(-c3ccc(C)cc3)c(=O)n1Cc1ccccc1Cl)n2C.
What is the InChIKey of 1-[(2-chlorophenyl)methyl]-8-methoxy-5-methyl-3-(4-methylphenyl)pyrimido[5,4-b]indole-2,4-dione?
The InChIKey is RBSDAAJTZLTXHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClN3O3/c1-16-8-10-18(11-9-16)30-25(31)24-23(20-14-19(33-3)12-13-22(20)28(24)2)29(26(30)32)15-17-6-4-5-7-21(17)27/h4-14H,15H2,1-3H3.
What are the key properties of 1-[(2-chlorophenyl)methyl]-8-methoxy-5-methyl-3-(4-methylphenyl)pyrimido[5,4-b]indole-2,4-dione?
1-[(2-chlorophenyl)methyl]-8-methoxy-5-methyl-3-(4-methylphenyl)pyrimido[5,4-b]indole-2,4-dione has a molecular weight of 459.93 g/mol, XLogP of 4.66, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chlorophenyl)methyl]-8-methoxy-5-methyl-3-(4-methylphenyl)pyrimido[5,4-b]indole-2,4-dione is sourced from PubChem (CID 20914504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).