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

C22H20BrFN2O5 — CID 69487801

IUPAC3-[[2-[1-(4-bromobenzoyl)-6-fluoro-5-methoxy-2-methylindol-3-yl]acetyl]amino]propanoic acid
SMILESCOc1cc2c(CC(=O)NCCC(=O)O)c(C)n(C(=O)c3ccc(Br)cc3)c2cc1F
InChIInChI=1S/C22H20BrFN2O5/c1-12-15(10-20(27)25-8-7-21(28)29)16-9-19(31-2)17(24)11-18(16)26(12)22(30)13-3-5-14(23)6-4-13/h3-6,9,11H,7-8,10H2,1-2H3,(H,25,27)(H,28,29)
InChIKeyIIIBAZWBBRWQMH-UHFFFAOYSA-N
MW491.31 g/mol
LogP3.68
Rot. Bonds7

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

3-[[2-[1-(4-bromobenzoyl)-6-fluoro-5-methoxy-2-methylindol-3-yl]acetyl]amino]propanoic acid (PubChem CID 69487801) has the molecular formula C22H20BrFN2O5 and a molecular weight of 491.31 g/mol. Its IUPAC name is 3-[[2-[1-(4-bromobenzoyl)-6-fluoro-5-methoxy-2-methylindol-3-yl]acetyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[2-[1-(4-bromobenzoyl)-6-fluoro-5-methoxy-2-methylindol-3-yl]acetyl]amino]propanoic acid
PubChem CID69487801
Molecular FormulaC22H20BrFN2O5
Molecular Weight491.31 g/mol
Exact Mass490.05
IUPAC Name3-[[2-[1-(4-bromobenzoyl)-6-fluoro-5-methoxy-2-methylindol-3-yl]acetyl]amino]propanoic acid
SMILESCOc1cc2c(CC(=O)NCCC(=O)O)c(C)n(C(=O)c3ccc(Br)cc3)c2cc1F
InChIInChI=1S/C22H20BrFN2O5/c1-12-15(10-20(27)25-8-7-21(28)29)16-9-19(31-2)17(24)11-18(16)26(12)22(30)13-3-5-14(23)6-4-13/h3-6,9,11H,7-8,10H2,1-2H3,(H,25,27)(H,28,29)
InChIKeyIIIBAZWBBRWQMH-UHFFFAOYSA-N
XLogP3.68
TPSA97.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
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 3-[[2-[1-(4-bromobenzoyl)-6-fluoro-5-methoxy-2-methylindol-3-yl]acetyl]amino]propanoic acid?
The IUPAC name of 3-[[2-[1-(4-bromobenzoyl)-6-fluoro-5-methoxy-2-methylindol-3-yl]acetyl]amino]propanoic acid (CID 69487801) is 3-[[2-[1-(4-bromobenzoyl)-6-fluoro-5-methoxy-2-methylindol-3-yl]acetyl]amino]propanoic acid.
What is the SMILES notation for 3-[[2-[1-(4-bromobenzoyl)-6-fluoro-5-methoxy-2-methylindol-3-yl]acetyl]amino]propanoic acid?
The canonical SMILES for 3-[[2-[1-(4-bromobenzoyl)-6-fluoro-5-methoxy-2-methylindol-3-yl]acetyl]amino]propanoic acid is COc1cc2c(CC(=O)NCCC(=O)O)c(C)n(C(=O)c3ccc(Br)cc3)c2cc1F.
What is the InChIKey of 3-[[2-[1-(4-bromobenzoyl)-6-fluoro-5-methoxy-2-methylindol-3-yl]acetyl]amino]propanoic acid?
The InChIKey is IIIBAZWBBRWQMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrFN2O5/c1-12-15(10-20(27)25-8-7-21(28)29)16-9-19(31-2)17(24)11-18(16)26(12)22(30)13-3-5-14(23)6-4-13/h3-6,9,11H,7-8,10H2,1-2H3,(H,25,27)(H,28,29).
What are the key properties of 3-[[2-[1-(4-bromobenzoyl)-6-fluoro-5-methoxy-2-methylindol-3-yl]acetyl]amino]propanoic acid?
3-[[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, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[1-(4-bromobenzoyl)-6-fluoro-5-methoxy-2-methylindol-3-yl]acetyl]amino]propanoic acid is sourced from PubChem (CID 69487801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).