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

C22H20BrFN2O5 — CID 69487900

IUPAC2-[[2-[1-(4-bromobenzoyl)-6-fluoro-5-methoxy-2-methylindol-3-yl]acetyl]amino]propanoic acid
SMILESCOc1cc2c(CC(=O)NC(C)C(=O)O)c(C)n(C(=O)c3ccc(Br)cc3)c2cc1F
InChIInChI=1S/C22H20BrFN2O5/c1-11(22(29)30)25-20(27)9-15-12(2)26(21(28)13-4-6-14(23)7-5-13)18-10-17(24)19(31-3)8-16(15)18/h4-8,10-11H,9H2,1-3H3,(H,25,27)(H,29,30)
InChIKeySDFJJUPTYQWMJH-UHFFFAOYSA-N
MW491.31 g/mol
LogP3.68
Rot. Bonds6

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

2-[[2-[1-(4-bromobenzoyl)-6-fluoro-5-methoxy-2-methylindol-3-yl]acetyl]amino]propanoic acid (PubChem CID 69487900) has the molecular formula C22H20BrFN2O5 and a molecular weight of 491.31 g/mol. Its IUPAC name is 2-[[2-[1-(4-bromobenzoyl)-6-fluoro-5-methoxy-2-methylindol-3-yl]acetyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[[2-[1-(4-bromobenzoyl)-6-fluoro-5-methoxy-2-methylindol-3-yl]acetyl]amino]propanoic acid
PubChem CID69487900
Molecular FormulaC22H20BrFN2O5
Molecular Weight491.31 g/mol
Exact Mass490.05
IUPAC Name2-[[2-[1-(4-bromobenzoyl)-6-fluoro-5-methoxy-2-methylindol-3-yl]acetyl]amino]propanoic acid
SMILESCOc1cc2c(CC(=O)NC(C)C(=O)O)c(C)n(C(=O)c3ccc(Br)cc3)c2cc1F
InChIInChI=1S/C22H20BrFN2O5/c1-11(22(29)30)25-20(27)9-15-12(2)26(21(28)13-4-6-14(23)7-5-13)18-10-17(24)19(31-3)8-16(15)18/h4-8,10-11H,9H2,1-3H3,(H,25,27)(H,29,30)
InChIKeySDFJJUPTYQWMJH-UHFFFAOYSA-N
XLogP3.68
TPSA97.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.31
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[1-(4-bromobenzoyl)-6-fluoro-5-methoxy-2-methylindol-3-yl]acetyl]amino]propanoic acid?
The IUPAC name of 2-[[2-[1-(4-bromobenzoyl)-6-fluoro-5-methoxy-2-methylindol-3-yl]acetyl]amino]propanoic acid (CID 69487900) is 2-[[2-[1-(4-bromobenzoyl)-6-fluoro-5-methoxy-2-methylindol-3-yl]acetyl]amino]propanoic acid.
What is the SMILES notation for 2-[[2-[1-(4-bromobenzoyl)-6-fluoro-5-methoxy-2-methylindol-3-yl]acetyl]amino]propanoic acid?
The canonical SMILES for 2-[[2-[1-(4-bromobenzoyl)-6-fluoro-5-methoxy-2-methylindol-3-yl]acetyl]amino]propanoic acid is COc1cc2c(CC(=O)NC(C)C(=O)O)c(C)n(C(=O)c3ccc(Br)cc3)c2cc1F.
What is the InChIKey of 2-[[2-[1-(4-bromobenzoyl)-6-fluoro-5-methoxy-2-methylindol-3-yl]acetyl]amino]propanoic acid?
The InChIKey is SDFJJUPTYQWMJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrFN2O5/c1-11(22(29)30)25-20(27)9-15-12(2)26(21(28)13-4-6-14(23)7-5-13)18-10-17(24)19(31-3)8-16(15)18/h4-8,10-11H,9H2,1-3H3,(H,25,27)(H,29,30).
What are the key properties of 2-[[2-[1-(4-bromobenzoyl)-6-fluoro-5-methoxy-2-methylindol-3-yl]acetyl]amino]propanoic acid?
2-[[2-[1-(4-bromobenzoyl)-6-fluoro-5-methoxy-2-methylindol-3-yl]acetyl]amino]propanoic acid has a molecular weight of 491.31 g/mol, XLogP of 3.68, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[1-(4-bromobenzoyl)-6-fluoro-5-methoxy-2-methylindol-3-yl]acetyl]amino]propanoic acid is sourced from PubChem (CID 69487900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).