6-bromo-4-fluoro-N-[2-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]-1H-indole-2-carboxamide

C16H17BrFN5O — CID 86935705

IUPAC6-bromo-4-fluoro-N-[2-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]-1H-indole-2-carboxamide
SMILESCC(C)n1cnnc1CCNC(=O)c1cc2c(F)cc(Br)cc2[nH]1
InChIInChI=1S/C16H17BrFN5O/c1-9(2)23-8-20-22-15(23)3-4-19-16(24)14-7-11-12(18)5-10(17)6-13(11)21-14/h5-9,21H,3-4H2,1-2H3,(H,19,24)
InChIKeyJXRYRGYQSVBEBE-UHFFFAOYSA-N
MW394.25 g/mol
LogP3.21
Rot. Bonds5

About 6-bromo-4-fluoro-N-[2-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]-1H-indole-2-carboxamide

6-bromo-4-fluoro-N-[2-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]-1H-indole-2-carboxamide (PubChem CID 86935705) has the molecular formula C16H17BrFN5O and a molecular weight of 394.25 g/mol. Its IUPAC name is 6-bromo-4-fluoro-N-[2-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]-1H-indole-2-carboxamide.

Molecular Properties

Compound Name6-bromo-4-fluoro-N-[2-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]-1H-indole-2-carboxamide
PubChem CID86935705
Molecular FormulaC16H17BrFN5O
Molecular Weight394.25 g/mol
Exact Mass393.06
IUPAC Name6-bromo-4-fluoro-N-[2-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]-1H-indole-2-carboxamide
SMILESCC(C)n1cnnc1CCNC(=O)c1cc2c(F)cc(Br)cc2[nH]1
InChIInChI=1S/C16H17BrFN5O/c1-9(2)23-8-20-22-15(23)3-4-19-16(24)14-7-11-12(18)5-10(17)6-13(11)21-14/h5-9,21H,3-4H2,1-2H3,(H,19,24)
InChIKeyJXRYRGYQSVBEBE-UHFFFAOYSA-N
XLogP3.21
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.25
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-4-fluoro-N-[2-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]-1H-indole-2-carboxamide?
The IUPAC name of 6-bromo-4-fluoro-N-[2-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]-1H-indole-2-carboxamide (CID 86935705) is 6-bromo-4-fluoro-N-[2-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]-1H-indole-2-carboxamide.
What is the SMILES notation for 6-bromo-4-fluoro-N-[2-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]-1H-indole-2-carboxamide?
The canonical SMILES for 6-bromo-4-fluoro-N-[2-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]-1H-indole-2-carboxamide is CC(C)n1cnnc1CCNC(=O)c1cc2c(F)cc(Br)cc2[nH]1.
What is the InChIKey of 6-bromo-4-fluoro-N-[2-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]-1H-indole-2-carboxamide?
The InChIKey is JXRYRGYQSVBEBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrFN5O/c1-9(2)23-8-20-22-15(23)3-4-19-16(24)14-7-11-12(18)5-10(17)6-13(11)21-14/h5-9,21H,3-4H2,1-2H3,(H,19,24).
What are the key properties of 6-bromo-4-fluoro-N-[2-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]-1H-indole-2-carboxamide?
6-bromo-4-fluoro-N-[2-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]-1H-indole-2-carboxamide has a molecular weight of 394.25 g/mol, XLogP of 3.21, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-4-fluoro-N-[2-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]-1H-indole-2-carboxamide is sourced from PubChem (CID 86935705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).