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

C19H15BrFNO4 — CID 18453558

IUPAC2-[1-(4-bromobenzoyl)-6-fluoro-5-methoxy-2-methylindol-3-yl]acetic acid
SMILESCOc1cc2c(CC(=O)O)c(C)n(C(=O)c3ccc(Br)cc3)c2cc1F
InChIInChI=1S/C19H15BrFNO4/c1-10-13(8-18(23)24)14-7-17(26-2)15(21)9-16(14)22(10)19(25)11-3-5-12(20)6-4-11/h3-7,9H,8H2,1-2H3,(H,23,24)
InChIKeyAQVZIQWISFFVER-UHFFFAOYSA-N
MW420.23 g/mol
LogP4.18
Rot. Bonds4

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

2-[1-(4-bromobenzoyl)-6-fluoro-5-methoxy-2-methylindol-3-yl]acetic acid (PubChem CID 18453558) has the molecular formula C19H15BrFNO4 and a molecular weight of 420.23 g/mol. Its IUPAC name is 2-[1-(4-bromobenzoyl)-6-fluoro-5-methoxy-2-methylindol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(4-bromobenzoyl)-6-fluoro-5-methoxy-2-methylindol-3-yl]acetic acid
PubChem CID18453558
Molecular FormulaC19H15BrFNO4
Molecular Weight420.23 g/mol
Exact Mass419.02
IUPAC Name2-[1-(4-bromobenzoyl)-6-fluoro-5-methoxy-2-methylindol-3-yl]acetic acid
SMILESCOc1cc2c(CC(=O)O)c(C)n(C(=O)c3ccc(Br)cc3)c2cc1F
InChIInChI=1S/C19H15BrFNO4/c1-10-13(8-18(23)24)14-7-17(26-2)15(21)9-16(14)22(10)19(25)11-3-5-12(20)6-4-11/h3-7,9H,8H2,1-2H3,(H,23,24)
InChIKeyAQVZIQWISFFVER-UHFFFAOYSA-N
XLogP4.18
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.23
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-bromobenzoyl)-6-fluoro-5-methoxy-2-methylindol-3-yl]acetic acid?
The IUPAC name of 2-[1-(4-bromobenzoyl)-6-fluoro-5-methoxy-2-methylindol-3-yl]acetic acid (CID 18453558) is 2-[1-(4-bromobenzoyl)-6-fluoro-5-methoxy-2-methylindol-3-yl]acetic acid.
What is the SMILES notation for 2-[1-(4-bromobenzoyl)-6-fluoro-5-methoxy-2-methylindol-3-yl]acetic acid?
The canonical SMILES for 2-[1-(4-bromobenzoyl)-6-fluoro-5-methoxy-2-methylindol-3-yl]acetic acid is COc1cc2c(CC(=O)O)c(C)n(C(=O)c3ccc(Br)cc3)c2cc1F.
What is the InChIKey of 2-[1-(4-bromobenzoyl)-6-fluoro-5-methoxy-2-methylindol-3-yl]acetic acid?
The InChIKey is AQVZIQWISFFVER-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrFNO4/c1-10-13(8-18(23)24)14-7-17(26-2)15(21)9-16(14)22(10)19(25)11-3-5-12(20)6-4-11/h3-7,9H,8H2,1-2H3,(H,23,24).
What are the key properties of 2-[1-(4-bromobenzoyl)-6-fluoro-5-methoxy-2-methylindol-3-yl]acetic acid?
2-[1-(4-bromobenzoyl)-6-fluoro-5-methoxy-2-methylindol-3-yl]acetic acid has a molecular weight of 420.23 g/mol, XLogP of 4.18, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-bromobenzoyl)-6-fluoro-5-methoxy-2-methylindol-3-yl]acetic acid is sourced from PubChem (CID 18453558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).