4-[2-(6-bromo-5-fluoro-2,3-dihydroindol-1-yl)-2-oxoethyl]-2-methylpiperazine-1-carboxylic acid

C16H19BrFN3O3 — CID 70980499

IUPAC4-[2-(6-bromo-5-fluoro-2,3-dihydroindol-1-yl)-2-oxoethyl]-2-methylpiperazine-1-carboxylic acid
SMILESCC1CN(CC(=O)N2CCc3cc(F)c(Br)cc32)CCN1C(=O)O
InChIInChI=1S/C16H19BrFN3O3/c1-10-8-19(4-5-20(10)16(23)24)9-15(22)21-3-2-11-6-13(18)12(17)7-14(11)21/h6-7,10H,2-5,8-9H2,1H3,(H,23,24)
InChIKeyHJSQDVVLYIGVPF-UHFFFAOYSA-N
MW400.25 g/mol
LogP2.16
Rot. Bonds2

About 4-[2-(6-bromo-5-fluoro-2,3-dihydroindol-1-yl)-2-oxoethyl]-2-methylpiperazine-1-carboxylic acid

4-[2-(6-bromo-5-fluoro-2,3-dihydroindol-1-yl)-2-oxoethyl]-2-methylpiperazine-1-carboxylic acid (PubChem CID 70980499) has the molecular formula C16H19BrFN3O3 and a molecular weight of 400.25 g/mol. Its IUPAC name is 4-[2-(6-bromo-5-fluoro-2,3-dihydroindol-1-yl)-2-oxoethyl]-2-methylpiperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[2-(6-bromo-5-fluoro-2,3-dihydroindol-1-yl)-2-oxoethyl]-2-methylpiperazine-1-carboxylic acid
PubChem CID70980499
Molecular FormulaC16H19BrFN3O3
Molecular Weight400.25 g/mol
Exact Mass399.06
IUPAC Name4-[2-(6-bromo-5-fluoro-2,3-dihydroindol-1-yl)-2-oxoethyl]-2-methylpiperazine-1-carboxylic acid
SMILESCC1CN(CC(=O)N2CCc3cc(F)c(Br)cc32)CCN1C(=O)O
InChIInChI=1S/C16H19BrFN3O3/c1-10-8-19(4-5-20(10)16(23)24)9-15(22)21-3-2-11-6-13(18)12(17)7-14(11)21/h6-7,10H,2-5,8-9H2,1H3,(H,23,24)
InChIKeyHJSQDVVLYIGVPF-UHFFFAOYSA-N
XLogP2.16
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.25
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(6-bromo-5-fluoro-2,3-dihydroindol-1-yl)-2-oxoethyl]-2-methylpiperazine-1-carboxylic acid?
The IUPAC name of 4-[2-(6-bromo-5-fluoro-2,3-dihydroindol-1-yl)-2-oxoethyl]-2-methylpiperazine-1-carboxylic acid (CID 70980499) is 4-[2-(6-bromo-5-fluoro-2,3-dihydroindol-1-yl)-2-oxoethyl]-2-methylpiperazine-1-carboxylic acid.
What is the SMILES notation for 4-[2-(6-bromo-5-fluoro-2,3-dihydroindol-1-yl)-2-oxoethyl]-2-methylpiperazine-1-carboxylic acid?
The canonical SMILES for 4-[2-(6-bromo-5-fluoro-2,3-dihydroindol-1-yl)-2-oxoethyl]-2-methylpiperazine-1-carboxylic acid is CC1CN(CC(=O)N2CCc3cc(F)c(Br)cc32)CCN1C(=O)O.
What is the InChIKey of 4-[2-(6-bromo-5-fluoro-2,3-dihydroindol-1-yl)-2-oxoethyl]-2-methylpiperazine-1-carboxylic acid?
The InChIKey is HJSQDVVLYIGVPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrFN3O3/c1-10-8-19(4-5-20(10)16(23)24)9-15(22)21-3-2-11-6-13(18)12(17)7-14(11)21/h6-7,10H,2-5,8-9H2,1H3,(H,23,24).
What are the key properties of 4-[2-(6-bromo-5-fluoro-2,3-dihydroindol-1-yl)-2-oxoethyl]-2-methylpiperazine-1-carboxylic acid?
4-[2-(6-bromo-5-fluoro-2,3-dihydroindol-1-yl)-2-oxoethyl]-2-methylpiperazine-1-carboxylic acid has a molecular weight of 400.25 g/mol, XLogP of 2.16, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(6-bromo-5-fluoro-2,3-dihydroindol-1-yl)-2-oxoethyl]-2-methylpiperazine-1-carboxylic acid is sourced from PubChem (CID 70980499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).