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

C27H22F3N3O3 — CID 20914568

IUPAC8-methoxy-5-methyl-3-(3-methylphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrimido[5,4-b]indole-2,4-dione
SMILESCOc1ccc2c(c1)c1c(c(=O)n(-c3cccc(C)c3)c(=O)n1Cc1cccc(C(F)(F)F)c1)n2C
InChIInChI=1S/C27H22F3N3O3/c1-16-6-4-9-19(12-16)33-25(34)24-23(21-14-20(36-3)10-11-22(21)31(24)2)32(26(33)35)15-17-7-5-8-18(13-17)27(28,29)30/h4-14H,15H2,1-3H3
InChIKeyIJXKWRZAOCXFAK-UHFFFAOYSA-N
MW493.49 g/mol
LogP5.03
Rot. Bonds4

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

8-methoxy-5-methyl-3-(3-methylphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrimido[5,4-b]indole-2,4-dione (PubChem CID 20914568) has the molecular formula C27H22F3N3O3 and a molecular weight of 493.49 g/mol. Its IUPAC name is 8-methoxy-5-methyl-3-(3-methylphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrimido[5,4-b]indole-2,4-dione.

Molecular Properties

Compound Name8-methoxy-5-methyl-3-(3-methylphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrimido[5,4-b]indole-2,4-dione
PubChem CID20914568
Molecular FormulaC27H22F3N3O3
Molecular Weight493.49 g/mol
Exact Mass493.16
IUPAC Name8-methoxy-5-methyl-3-(3-methylphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrimido[5,4-b]indole-2,4-dione
SMILESCOc1ccc2c(c1)c1c(c(=O)n(-c3cccc(C)c3)c(=O)n1Cc1cccc(C(F)(F)F)c1)n2C
InChIInChI=1S/C27H22F3N3O3/c1-16-6-4-9-19(12-16)33-25(34)24-23(21-14-20(36-3)10-11-22(21)31(24)2)32(26(33)35)15-17-7-5-8-18(13-17)27(28,29)30/h4-14H,15H2,1-3H3
InChIKeyIJXKWRZAOCXFAK-UHFFFAOYSA-N
XLogP5.03
TPSA58.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.49
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-methoxy-5-methyl-3-(3-methylphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrimido[5,4-b]indole-2,4-dione?
The IUPAC name of 8-methoxy-5-methyl-3-(3-methylphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrimido[5,4-b]indole-2,4-dione (CID 20914568) is 8-methoxy-5-methyl-3-(3-methylphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrimido[5,4-b]indole-2,4-dione.
What is the SMILES notation for 8-methoxy-5-methyl-3-(3-methylphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrimido[5,4-b]indole-2,4-dione?
The canonical SMILES for 8-methoxy-5-methyl-3-(3-methylphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrimido[5,4-b]indole-2,4-dione is COc1ccc2c(c1)c1c(c(=O)n(-c3cccc(C)c3)c(=O)n1Cc1cccc(C(F)(F)F)c1)n2C.
What is the InChIKey of 8-methoxy-5-methyl-3-(3-methylphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrimido[5,4-b]indole-2,4-dione?
The InChIKey is IJXKWRZAOCXFAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F3N3O3/c1-16-6-4-9-19(12-16)33-25(34)24-23(21-14-20(36-3)10-11-22(21)31(24)2)32(26(33)35)15-17-7-5-8-18(13-17)27(28,29)30/h4-14H,15H2,1-3H3.
What are the key properties of 8-methoxy-5-methyl-3-(3-methylphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrimido[5,4-b]indole-2,4-dione?
8-methoxy-5-methyl-3-(3-methylphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrimido[5,4-b]indole-2,4-dione has a molecular weight of 493.49 g/mol, XLogP of 5.03, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methoxy-5-methyl-3-(3-methylphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrimido[5,4-b]indole-2,4-dione is sourced from PubChem (CID 20914568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).