2-[3,5-dichloro-4-[[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1H-indol-5-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile

C28H18Cl2N6O4 — CID 155276738

IUPAC2-[3,5-dichloro-4-[[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1H-indol-5-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
SMILESN#Cc1nn(-c2cc(Cl)c(Oc3ccc4[nH]cc(C(=O)N5CCc6ccccc6C5)c4c3)c(Cl)c2)c(=O)[nH]c1=O
InChIInChI=1S/C28H18Cl2N6O4/c29-21-9-17(36-28(39)33-26(37)24(12-31)34-36)10-22(30)25(21)40-18-5-6-23-19(11-18)20(13-32-23)27(38)35-8-7-15-3-1-2-4-16(15)14-35/h1-6,9-11,13,32H,7-8,14H2,(H,33,37,39)
InChIKeyXCEDSSMPHWGEFA-UHFFFAOYSA-N
MW573.40 g/mol
LogP4.57
Rot. Bonds4

About 2-[3,5-dichloro-4-[[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1H-indol-5-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile

2-[3,5-dichloro-4-[[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1H-indol-5-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile (PubChem CID 155276738) has the molecular formula C28H18Cl2N6O4 and a molecular weight of 573.40 g/mol. Its IUPAC name is 2-[3,5-dichloro-4-[[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1H-indol-5-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile.

Molecular Properties

Compound Name2-[3,5-dichloro-4-[[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1H-indol-5-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
PubChem CID155276738
Molecular FormulaC28H18Cl2N6O4
Molecular Weight573.40 g/mol
Exact Mass572.08
IUPAC Name2-[3,5-dichloro-4-[[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1H-indol-5-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
SMILESN#Cc1nn(-c2cc(Cl)c(Oc3ccc4[nH]cc(C(=O)N5CCc6ccccc6C5)c4c3)c(Cl)c2)c(=O)[nH]c1=O
InChIInChI=1S/C28H18Cl2N6O4/c29-21-9-17(36-28(39)33-26(37)24(12-31)34-36)10-22(30)25(21)40-18-5-6-23-19(11-18)20(13-32-23)27(38)35-8-7-15-3-1-2-4-16(15)14-35/h1-6,9-11,13,32H,7-8,14H2,(H,33,37,39)
InChIKeyXCEDSSMPHWGEFA-UHFFFAOYSA-N
XLogP4.57
TPSA136.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.40
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[3,5-dichloro-4-[[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1H-indol-5-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-[[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1H-indol-5-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?
The IUPAC name of 2-[3,5-dichloro-4-[[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1H-indol-5-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile (CID 155276738) is 2-[3,5-dichloro-4-[[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1H-indol-5-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile.
What is the SMILES notation for 2-[3,5-dichloro-4-[[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1H-indol-5-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?
The canonical SMILES for 2-[3,5-dichloro-4-[[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1H-indol-5-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile is N#Cc1nn(-c2cc(Cl)c(Oc3ccc4[nH]cc(C(=O)N5CCc6ccccc6C5)c4c3)c(Cl)c2)c(=O)[nH]c1=O.
What is the InChIKey of 2-[3,5-dichloro-4-[[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1H-indol-5-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?
The InChIKey is XCEDSSMPHWGEFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18Cl2N6O4/c29-21-9-17(36-28(39)33-26(37)24(12-31)34-36)10-22(30)25(21)40-18-5-6-23-19(11-18)20(13-32-23)27(38)35-8-7-15-3-1-2-4-16(15)14-35/h1-6,9-11,13,32H,7-8,14H2,(H,33,37,39).
What are the key properties of 2-[3,5-dichloro-4-[[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1H-indol-5-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?
2-[3,5-dichloro-4-[[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1H-indol-5-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile has a molecular weight of 573.40 g/mol, XLogP of 4.57, 4 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-[[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1H-indol-5-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile is sourced from PubChem (CID 155276738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).