2-[1-(4-bromobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetic acid

C18H13BrFNO4 — CID 18453557

IUPAC2-[1-(4-bromobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetic acid
SMILESCc1c(CC(=O)O)c2cc(O)c(F)cc2n1C(=O)c1ccc(Br)cc1
InChIInChI=1S/C18H13BrFNO4/c1-9-12(7-17(23)24)13-6-16(22)14(20)8-15(13)21(9)18(25)10-2-4-11(19)5-3-10/h2-6,8,22H,7H2,1H3,(H,23,24)
InChIKeyLHSXAFZVOVWNFL-UHFFFAOYSA-N
MW406.21 g/mol
LogP3.87
Rot. Bonds3

About 2-[1-(4-bromobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetic acid

2-[1-(4-bromobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetic acid (PubChem CID 18453557) has the molecular formula C18H13BrFNO4 and a molecular weight of 406.21 g/mol. Its IUPAC name is 2-[1-(4-bromobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(4-bromobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetic acid
PubChem CID18453557
Molecular FormulaC18H13BrFNO4
Molecular Weight406.21 g/mol
Exact Mass405.00
IUPAC Name2-[1-(4-bromobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetic acid
SMILESCc1c(CC(=O)O)c2cc(O)c(F)cc2n1C(=O)c1ccc(Br)cc1
InChIInChI=1S/C18H13BrFNO4/c1-9-12(7-17(23)24)13-6-16(22)14(20)8-15(13)21(9)18(25)10-2-4-11(19)5-3-10/h2-6,8,22H,7H2,1H3,(H,23,24)
InChIKeyLHSXAFZVOVWNFL-UHFFFAOYSA-N
XLogP3.87
TPSA79.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.21
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-bromobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetic acid?
The IUPAC name of 2-[1-(4-bromobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetic acid (CID 18453557) is 2-[1-(4-bromobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetic acid.
What is the SMILES notation for 2-[1-(4-bromobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetic acid?
The canonical SMILES for 2-[1-(4-bromobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetic acid is Cc1c(CC(=O)O)c2cc(O)c(F)cc2n1C(=O)c1ccc(Br)cc1.
What is the InChIKey of 2-[1-(4-bromobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetic acid?
The InChIKey is LHSXAFZVOVWNFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrFNO4/c1-9-12(7-17(23)24)13-6-16(22)14(20)8-15(13)21(9)18(25)10-2-4-11(19)5-3-10/h2-6,8,22H,7H2,1H3,(H,23,24).
What are the key properties of 2-[1-(4-bromobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetic acid?
2-[1-(4-bromobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetic acid has a molecular weight of 406.21 g/mol, XLogP of 3.87, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-bromobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetic acid is sourced from PubChem (CID 18453557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).