tert-butyl-[2-[3,5-dichloro-4-[(3-propan-2-yl-1H-indol-5-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazin-6-yl]carbamic acid

C25H25Cl2N5O5 — CID 155268576

IUPACtert-butyl-[2-[3,5-dichloro-4-[(3-propan-2-yl-1H-indol-5-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazin-6-yl]carbamic acid
SMILESCC(C)c1c[nH]c2ccc(Oc3c(Cl)cc(-n4nc(N(C(=O)O)C(C)(C)C)c(=O)[nH]c4=O)cc3Cl)cc12
InChIInChI=1S/C25H25Cl2N5O5/c1-12(2)16-11-28-19-7-6-14(10-15(16)19)37-20-17(26)8-13(9-18(20)27)32-23(34)29-22(33)21(30-32)31(24(35)36)25(3,4)5/h6-12,28H,1-5H3,(H,35,36)(H,29,33,34)
InChIKeyYHNPJCRAPLCIBN-UHFFFAOYSA-N
MW546.41 g/mol
LogP5.91
Rot. Bonds5

About tert-butyl-[2-[3,5-dichloro-4-[(3-propan-2-yl-1H-indol-5-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazin-6-yl]carbamic acid

tert-butyl-[2-[3,5-dichloro-4-[(3-propan-2-yl-1H-indol-5-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazin-6-yl]carbamic acid (PubChem CID 155268576) has the molecular formula C25H25Cl2N5O5 and a molecular weight of 546.41 g/mol. Its IUPAC name is tert-butyl-[2-[3,5-dichloro-4-[(3-propan-2-yl-1H-indol-5-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazin-6-yl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[2-[3,5-dichloro-4-[(3-propan-2-yl-1H-indol-5-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazin-6-yl]carbamic acid
PubChem CID155268576
Molecular FormulaC25H25Cl2N5O5
Molecular Weight546.41 g/mol
Exact Mass545.12
IUPAC Nametert-butyl-[2-[3,5-dichloro-4-[(3-propan-2-yl-1H-indol-5-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazin-6-yl]carbamic acid
SMILESCC(C)c1c[nH]c2ccc(Oc3c(Cl)cc(-n4nc(N(C(=O)O)C(C)(C)C)c(=O)[nH]c4=O)cc3Cl)cc12
InChIInChI=1S/C25H25Cl2N5O5/c1-12(2)16-11-28-19-7-6-14(10-15(16)19)37-20-17(26)8-13(9-18(20)27)32-23(34)29-22(33)21(30-32)31(24(35)36)25(3,4)5/h6-12,28H,1-5H3,(H,35,36)(H,29,33,34)
InChIKeyYHNPJCRAPLCIBN-UHFFFAOYSA-N
XLogP5.91
TPSA133.31 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.41
LogP ≤ 55.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[2-[3,5-dichloro-4-[(3-propan-2-yl-1H-indol-5-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazin-6-yl]carbamic acid?
The IUPAC name of tert-butyl-[2-[3,5-dichloro-4-[(3-propan-2-yl-1H-indol-5-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazin-6-yl]carbamic acid (CID 155268576) is tert-butyl-[2-[3,5-dichloro-4-[(3-propan-2-yl-1H-indol-5-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazin-6-yl]carbamic acid.
What is the SMILES notation for tert-butyl-[2-[3,5-dichloro-4-[(3-propan-2-yl-1H-indol-5-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazin-6-yl]carbamic acid?
The canonical SMILES for tert-butyl-[2-[3,5-dichloro-4-[(3-propan-2-yl-1H-indol-5-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazin-6-yl]carbamic acid is CC(C)c1c[nH]c2ccc(Oc3c(Cl)cc(-n4nc(N(C(=O)O)C(C)(C)C)c(=O)[nH]c4=O)cc3Cl)cc12.
What is the InChIKey of tert-butyl-[2-[3,5-dichloro-4-[(3-propan-2-yl-1H-indol-5-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazin-6-yl]carbamic acid?
The InChIKey is YHNPJCRAPLCIBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25Cl2N5O5/c1-12(2)16-11-28-19-7-6-14(10-15(16)19)37-20-17(26)8-13(9-18(20)27)32-23(34)29-22(33)21(30-32)31(24(35)36)25(3,4)5/h6-12,28H,1-5H3,(H,35,36)(H,29,33,34).
What are the key properties of tert-butyl-[2-[3,5-dichloro-4-[(3-propan-2-yl-1H-indol-5-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazin-6-yl]carbamic acid?
tert-butyl-[2-[3,5-dichloro-4-[(3-propan-2-yl-1H-indol-5-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazin-6-yl]carbamic acid has a molecular weight of 546.41 g/mol, XLogP of 5.91, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[2-[3,5-dichloro-4-[(3-propan-2-yl-1H-indol-5-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazin-6-yl]carbamic acid is sourced from PubChem (CID 155268576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).