tert-butyl 3-bromo-4-(5-ethoxycarbonyl-2H-triazol-4-yl)indole-1-carboxylate

C18H19BrN4O4 — CID 169400845

IUPACtert-butyl 3-bromo-4-(5-ethoxycarbonyl-2H-triazol-4-yl)indole-1-carboxylate
SMILESCCOC(=O)c1n[nH]nc1-c1cccc2c1c(Br)cn2C(=O)OC(C)(C)C
InChIInChI=1S/C18H19BrN4O4/c1-5-26-16(24)15-14(20-22-21-15)10-7-6-8-12-13(10)11(19)9-23(12)17(25)27-18(2,3)4/h6-9H,5H2,1-4H3,(H,20,21,22)
InChIKeyKOJQROGRSPYUNA-UHFFFAOYSA-N
MW435.28 g/mol
LogP4.15
Rot. Bonds3

About tert-butyl 3-bromo-4-(5-ethoxycarbonyl-2H-triazol-4-yl)indole-1-carboxylate

tert-butyl 3-bromo-4-(5-ethoxycarbonyl-2H-triazol-4-yl)indole-1-carboxylate (PubChem CID 169400845) has the molecular formula C18H19BrN4O4 and a molecular weight of 435.28 g/mol. Its IUPAC name is tert-butyl 3-bromo-4-(5-ethoxycarbonyl-2H-triazol-4-yl)indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-bromo-4-(5-ethoxycarbonyl-2H-triazol-4-yl)indole-1-carboxylate
PubChem CID169400845
Molecular FormulaC18H19BrN4O4
Molecular Weight435.28 g/mol
Exact Mass434.06
IUPAC Nametert-butyl 3-bromo-4-(5-ethoxycarbonyl-2H-triazol-4-yl)indole-1-carboxylate
SMILESCCOC(=O)c1n[nH]nc1-c1cccc2c1c(Br)cn2C(=O)OC(C)(C)C
InChIInChI=1S/C18H19BrN4O4/c1-5-26-16(24)15-14(20-22-21-15)10-7-6-8-12-13(10)11(19)9-23(12)17(25)27-18(2,3)4/h6-9H,5H2,1-4H3,(H,20,21,22)
InChIKeyKOJQROGRSPYUNA-UHFFFAOYSA-N
XLogP4.15
TPSA99.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.28
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-bromo-4-(5-ethoxycarbonyl-2H-triazol-4-yl)indole-1-carboxylate?
The IUPAC name of tert-butyl 3-bromo-4-(5-ethoxycarbonyl-2H-triazol-4-yl)indole-1-carboxylate (CID 169400845) is tert-butyl 3-bromo-4-(5-ethoxycarbonyl-2H-triazol-4-yl)indole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-bromo-4-(5-ethoxycarbonyl-2H-triazol-4-yl)indole-1-carboxylate?
The canonical SMILES for tert-butyl 3-bromo-4-(5-ethoxycarbonyl-2H-triazol-4-yl)indole-1-carboxylate is CCOC(=O)c1n[nH]nc1-c1cccc2c1c(Br)cn2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-bromo-4-(5-ethoxycarbonyl-2H-triazol-4-yl)indole-1-carboxylate?
The InChIKey is KOJQROGRSPYUNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrN4O4/c1-5-26-16(24)15-14(20-22-21-15)10-7-6-8-12-13(10)11(19)9-23(12)17(25)27-18(2,3)4/h6-9H,5H2,1-4H3,(H,20,21,22).
What are the key properties of tert-butyl 3-bromo-4-(5-ethoxycarbonyl-2H-triazol-4-yl)indole-1-carboxylate?
tert-butyl 3-bromo-4-(5-ethoxycarbonyl-2H-triazol-4-yl)indole-1-carboxylate has a molecular weight of 435.28 g/mol, XLogP of 4.15, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-bromo-4-(5-ethoxycarbonyl-2H-triazol-4-yl)indole-1-carboxylate is sourced from PubChem (CID 169400845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).