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

C29H20Cl2N6O3 — CID 160602375

IUPAC2-[3,5-dichloro-4-[[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1H-indol-5-yl]oxy]phenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile
SMILESC=C1NC(=O)N(c2cc(Cl)c(Oc3ccc4[nH]cc(C(=O)N5CCc6ccccc6C5)c4c3)c(Cl)c2)N=C1C#N
InChIInChI=1S/C29H20Cl2N6O3/c1-16-26(13-32)35-37(29(39)34-16)19-10-23(30)27(24(31)11-19)40-20-6-7-25-21(12-20)22(14-33-25)28(38)36-9-8-17-4-2-3-5-18(17)15-36/h2-7,10-12,14,33H,1,8-9,15H2,(H,34,39)
InChIKeyFCAMMQOGQFKWNP-UHFFFAOYSA-N
MW571.42 g/mol
LogP6.39
Rot. Bonds4

About 2-[3,5-dichloro-4-[[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1H-indol-5-yl]oxy]phenyl]-5-methylidene-3-oxo-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]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile (PubChem CID 160602375) has the molecular formula C29H20Cl2N6O3 and a molecular weight of 571.42 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]-5-methylidene-3-oxo-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]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile
PubChem CID160602375
Molecular FormulaC29H20Cl2N6O3
Molecular Weight571.42 g/mol
Exact Mass570.10
IUPAC Name2-[3,5-dichloro-4-[[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1H-indol-5-yl]oxy]phenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile
SMILESC=C1NC(=O)N(c2cc(Cl)c(Oc3ccc4[nH]cc(C(=O)N5CCc6ccccc6C5)c4c3)c(Cl)c2)N=C1C#N
InChIInChI=1S/C29H20Cl2N6O3/c1-16-26(13-32)35-37(29(39)34-16)19-10-23(30)27(24(31)11-19)40-20-6-7-25-21(12-20)22(14-33-25)28(38)36-9-8-17-4-2-3-5-18(17)15-36/h2-7,10-12,14,33H,1,8-9,15H2,(H,34,39)
InChIKeyFCAMMQOGQFKWNP-UHFFFAOYSA-N
XLogP6.39
TPSA113.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.42
LogP ≤ 56.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[3,5-dichloro-4-[[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1H-indol-5-yl]oxy]phenyl]-5-methylidene-3-oxo-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]-5-methylidene-3-oxo-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]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile (CID 160602375) is 2-[3,5-dichloro-4-[[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1H-indol-5-yl]oxy]phenyl]-5-methylidene-3-oxo-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]-5-methylidene-3-oxo-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]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile is C=C1NC(=O)N(c2cc(Cl)c(Oc3ccc4[nH]cc(C(=O)N5CCc6ccccc6C5)c4c3)c(Cl)c2)N=C1C#N.
What is the InChIKey of 2-[3,5-dichloro-4-[[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1H-indol-5-yl]oxy]phenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile?
The InChIKey is FCAMMQOGQFKWNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20Cl2N6O3/c1-16-26(13-32)35-37(29(39)34-16)19-10-23(30)27(24(31)11-19)40-20-6-7-25-21(12-20)22(14-33-25)28(38)36-9-8-17-4-2-3-5-18(17)15-36/h2-7,10-12,14,33H,1,8-9,15H2,(H,34,39).
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]-5-methylidene-3-oxo-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]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile has a molecular weight of 571.42 g/mol, XLogP of 6.39, 4 rotatable bonds, 2 hydrogen bond donors, and 5 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]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile is sourced from PubChem (CID 160602375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).