2-[3,5-dichloro-4-[(3-propan-2-yl-1H-indol-5-yl)oxy]phenyl]-6-methyl-1,2,4-triazine-3,5-dione

C21H18Cl2N4O3 — CID 166847876

IUPAC2-[3,5-dichloro-4-[(3-propan-2-yl-1H-indol-5-yl)oxy]phenyl]-6-methyl-1,2,4-triazine-3,5-dione
SMILESCc1nn(-c2cc(Cl)c(Oc3ccc4[nH]cc(C(C)C)c4c3)c(Cl)c2)c(=O)[nH]c1=O
InChIInChI=1S/C21H18Cl2N4O3/c1-10(2)15-9-24-18-5-4-13(8-14(15)18)30-19-16(22)6-12(7-17(19)23)27-21(29)25-20(28)11(3)26-27/h4-10,24H,1-3H3,(H,25,28,29)
InChIKeyFNDNVZXOXFSYEM-UHFFFAOYSA-N
MW445.31 g/mol
LogP4.93
Rot. Bonds4

About 2-[3,5-dichloro-4-[(3-propan-2-yl-1H-indol-5-yl)oxy]phenyl]-6-methyl-1,2,4-triazine-3,5-dione

2-[3,5-dichloro-4-[(3-propan-2-yl-1H-indol-5-yl)oxy]phenyl]-6-methyl-1,2,4-triazine-3,5-dione (PubChem CID 166847876) has the molecular formula C21H18Cl2N4O3 and a molecular weight of 445.31 g/mol. Its IUPAC name is 2-[3,5-dichloro-4-[(3-propan-2-yl-1H-indol-5-yl)oxy]phenyl]-6-methyl-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name2-[3,5-dichloro-4-[(3-propan-2-yl-1H-indol-5-yl)oxy]phenyl]-6-methyl-1,2,4-triazine-3,5-dione
PubChem CID166847876
Molecular FormulaC21H18Cl2N4O3
Molecular Weight445.31 g/mol
Exact Mass444.08
IUPAC Name2-[3,5-dichloro-4-[(3-propan-2-yl-1H-indol-5-yl)oxy]phenyl]-6-methyl-1,2,4-triazine-3,5-dione
SMILESCc1nn(-c2cc(Cl)c(Oc3ccc4[nH]cc(C(C)C)c4c3)c(Cl)c2)c(=O)[nH]c1=O
InChIInChI=1S/C21H18Cl2N4O3/c1-10(2)15-9-24-18-5-4-13(8-14(15)18)30-19-16(22)6-12(7-17(19)23)27-21(29)25-20(28)11(3)26-27/h4-10,24H,1-3H3,(H,25,28,29)
InChIKeyFNDNVZXOXFSYEM-UHFFFAOYSA-N
XLogP4.93
TPSA92.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.31
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dichloro-4-[(3-propan-2-yl-1H-indol-5-yl)oxy]phenyl]-6-methyl-1,2,4-triazine-3,5-dione?
The IUPAC name of 2-[3,5-dichloro-4-[(3-propan-2-yl-1H-indol-5-yl)oxy]phenyl]-6-methyl-1,2,4-triazine-3,5-dione (CID 166847876) is 2-[3,5-dichloro-4-[(3-propan-2-yl-1H-indol-5-yl)oxy]phenyl]-6-methyl-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 2-[3,5-dichloro-4-[(3-propan-2-yl-1H-indol-5-yl)oxy]phenyl]-6-methyl-1,2,4-triazine-3,5-dione?
The canonical SMILES for 2-[3,5-dichloro-4-[(3-propan-2-yl-1H-indol-5-yl)oxy]phenyl]-6-methyl-1,2,4-triazine-3,5-dione is Cc1nn(-c2cc(Cl)c(Oc3ccc4[nH]cc(C(C)C)c4c3)c(Cl)c2)c(=O)[nH]c1=O.
What is the InChIKey of 2-[3,5-dichloro-4-[(3-propan-2-yl-1H-indol-5-yl)oxy]phenyl]-6-methyl-1,2,4-triazine-3,5-dione?
The InChIKey is FNDNVZXOXFSYEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Cl2N4O3/c1-10(2)15-9-24-18-5-4-13(8-14(15)18)30-19-16(22)6-12(7-17(19)23)27-21(29)25-20(28)11(3)26-27/h4-10,24H,1-3H3,(H,25,28,29).
What are the key properties of 2-[3,5-dichloro-4-[(3-propan-2-yl-1H-indol-5-yl)oxy]phenyl]-6-methyl-1,2,4-triazine-3,5-dione?
2-[3,5-dichloro-4-[(3-propan-2-yl-1H-indol-5-yl)oxy]phenyl]-6-methyl-1,2,4-triazine-3,5-dione has a molecular weight of 445.31 g/mol, XLogP of 4.93, 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-propan-2-yl-1H-indol-5-yl)oxy]phenyl]-6-methyl-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 166847876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).