2-[3,5-dichloro-4-[(1,4,4-trimethyl-3,9-dihydro-1H-pyrano[3,4-b]indol-6-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile

C24H19Cl2N5O4 — CID 167477370

IUPAC2-[3,5-dichloro-4-[(1,4,4-trimethyl-3,9-dihydro-1H-pyrano[3,4-b]indol-6-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
SMILESCC1OCC(C)(C)c2c1[nH]c1ccc(Oc3c(Cl)cc(-n4nc(C#N)c(=O)[nH]c4=O)cc3Cl)cc21
InChIInChI=1S/C24H19Cl2N5O4/c1-11-20-19(24(2,3)10-34-11)14-8-13(4-5-17(14)28-20)35-21-15(25)6-12(7-16(21)26)31-23(33)29-22(32)18(9-27)30-31/h4-8,11,28H,10H2,1-3H3,(H,29,32,33)
InChIKeyDIADCIHGJAXSEC-UHFFFAOYSA-N
MW512.35 g/mol
LogP4.74
Rot. Bonds3

About 2-[3,5-dichloro-4-[(1,4,4-trimethyl-3,9-dihydro-1H-pyrano[3,4-b]indol-6-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile

2-[3,5-dichloro-4-[(1,4,4-trimethyl-3,9-dihydro-1H-pyrano[3,4-b]indol-6-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile (PubChem CID 167477370) has the molecular formula C24H19Cl2N5O4 and a molecular weight of 512.35 g/mol. Its IUPAC name is 2-[3,5-dichloro-4-[(1,4,4-trimethyl-3,9-dihydro-1H-pyrano[3,4-b]indol-6-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile.

Molecular Properties

Compound Name2-[3,5-dichloro-4-[(1,4,4-trimethyl-3,9-dihydro-1H-pyrano[3,4-b]indol-6-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
PubChem CID167477370
Molecular FormulaC24H19Cl2N5O4
Molecular Weight512.35 g/mol
Exact Mass511.08
IUPAC Name2-[3,5-dichloro-4-[(1,4,4-trimethyl-3,9-dihydro-1H-pyrano[3,4-b]indol-6-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
SMILESCC1OCC(C)(C)c2c1[nH]c1ccc(Oc3c(Cl)cc(-n4nc(C#N)c(=O)[nH]c4=O)cc3Cl)cc21
InChIInChI=1S/C24H19Cl2N5O4/c1-11-20-19(24(2,3)10-34-11)14-8-13(4-5-17(14)28-20)35-21-15(25)6-12(7-16(21)26)31-23(33)29-22(32)18(9-27)30-31/h4-8,11,28H,10H2,1-3H3,(H,29,32,33)
InChIKeyDIADCIHGJAXSEC-UHFFFAOYSA-N
XLogP4.74
TPSA125.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.35
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[3,5-dichloro-4-[(1,4,4-trimethyl-3,9-dihydro-1H-pyrano[3,4-b]indol-6-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dichloro-4-[(1,4,4-trimethyl-3,9-dihydro-1H-pyrano[3,4-b]indol-6-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?
The IUPAC name of 2-[3,5-dichloro-4-[(1,4,4-trimethyl-3,9-dihydro-1H-pyrano[3,4-b]indol-6-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile (CID 167477370) is 2-[3,5-dichloro-4-[(1,4,4-trimethyl-3,9-dihydro-1H-pyrano[3,4-b]indol-6-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile.
What is the SMILES notation for 2-[3,5-dichloro-4-[(1,4,4-trimethyl-3,9-dihydro-1H-pyrano[3,4-b]indol-6-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?
The canonical SMILES for 2-[3,5-dichloro-4-[(1,4,4-trimethyl-3,9-dihydro-1H-pyrano[3,4-b]indol-6-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile is CC1OCC(C)(C)c2c1[nH]c1ccc(Oc3c(Cl)cc(-n4nc(C#N)c(=O)[nH]c4=O)cc3Cl)cc21.
What is the InChIKey of 2-[3,5-dichloro-4-[(1,4,4-trimethyl-3,9-dihydro-1H-pyrano[3,4-b]indol-6-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?
The InChIKey is DIADCIHGJAXSEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19Cl2N5O4/c1-11-20-19(24(2,3)10-34-11)14-8-13(4-5-17(14)28-20)35-21-15(25)6-12(7-16(21)26)31-23(33)29-22(32)18(9-27)30-31/h4-8,11,28H,10H2,1-3H3,(H,29,32,33).
What are the key properties of 2-[3,5-dichloro-4-[(1,4,4-trimethyl-3,9-dihydro-1H-pyrano[3,4-b]indol-6-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?
2-[3,5-dichloro-4-[(1,4,4-trimethyl-3,9-dihydro-1H-pyrano[3,4-b]indol-6-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile has a molecular weight of 512.35 g/mol, XLogP of 4.74, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dichloro-4-[(1,4,4-trimethyl-3,9-dihydro-1H-pyrano[3,4-b]indol-6-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile is sourced from PubChem (CID 167477370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).