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

C23H22BrFN2O5 — CID 69487792

IUPAC3-[[2-[1-(4-bromobenzoyl)-6-fluoro-5-methoxy-2-methylindol-3-yl]acetyl]amino]butanoic acid
SMILESCOc1cc2c(CC(=O)NC(C)CC(=O)O)c(C)n(C(=O)c3ccc(Br)cc3)c2cc1F
InChIInChI=1S/C23H22BrFN2O5/c1-12(8-22(29)30)26-21(28)10-16-13(2)27(23(31)14-4-6-15(24)7-5-14)19-11-18(25)20(32-3)9-17(16)19/h4-7,9,11-12H,8,10H2,1-3H3,(H,26,28)(H,29,30)
InChIKeyVBSYYTWHSZAQTN-UHFFFAOYSA-N
MW505.34 g/mol
LogP4.07
Rot. Bonds7

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

3-[[2-[1-(4-bromobenzoyl)-6-fluoro-5-methoxy-2-methylindol-3-yl]acetyl]amino]butanoic acid (PubChem CID 69487792) has the molecular formula C23H22BrFN2O5 and a molecular weight of 505.34 g/mol. Its IUPAC name is 3-[[2-[1-(4-bromobenzoyl)-6-fluoro-5-methoxy-2-methylindol-3-yl]acetyl]amino]butanoic acid.

Molecular Properties

Compound Name3-[[2-[1-(4-bromobenzoyl)-6-fluoro-5-methoxy-2-methylindol-3-yl]acetyl]amino]butanoic acid
PubChem CID69487792
Molecular FormulaC23H22BrFN2O5
Molecular Weight505.34 g/mol
Exact Mass504.07
IUPAC Name3-[[2-[1-(4-bromobenzoyl)-6-fluoro-5-methoxy-2-methylindol-3-yl]acetyl]amino]butanoic acid
SMILESCOc1cc2c(CC(=O)NC(C)CC(=O)O)c(C)n(C(=O)c3ccc(Br)cc3)c2cc1F
InChIInChI=1S/C23H22BrFN2O5/c1-12(8-22(29)30)26-21(28)10-16-13(2)27(23(31)14-4-6-15(24)7-5-14)19-11-18(25)20(32-3)9-17(16)19/h4-7,9,11-12H,8,10H2,1-3H3,(H,26,28)(H,29,30)
InChIKeyVBSYYTWHSZAQTN-UHFFFAOYSA-N
XLogP4.07
TPSA97.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.34
LogP ≤ 54.07
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]butanoic acid?
The IUPAC name of 3-[[2-[1-(4-bromobenzoyl)-6-fluoro-5-methoxy-2-methylindol-3-yl]acetyl]amino]butanoic acid (CID 69487792) is 3-[[2-[1-(4-bromobenzoyl)-6-fluoro-5-methoxy-2-methylindol-3-yl]acetyl]amino]butanoic acid.
What is the SMILES notation for 3-[[2-[1-(4-bromobenzoyl)-6-fluoro-5-methoxy-2-methylindol-3-yl]acetyl]amino]butanoic acid?
The canonical SMILES for 3-[[2-[1-(4-bromobenzoyl)-6-fluoro-5-methoxy-2-methylindol-3-yl]acetyl]amino]butanoic acid is COc1cc2c(CC(=O)NC(C)CC(=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]butanoic acid?
The InChIKey is VBSYYTWHSZAQTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22BrFN2O5/c1-12(8-22(29)30)26-21(28)10-16-13(2)27(23(31)14-4-6-15(24)7-5-14)19-11-18(25)20(32-3)9-17(16)19/h4-7,9,11-12H,8,10H2,1-3H3,(H,26,28)(H,29,30).
What are the key properties of 3-[[2-[1-(4-bromobenzoyl)-6-fluoro-5-methoxy-2-methylindol-3-yl]acetyl]amino]butanoic acid?
3-[[2-[1-(4-bromobenzoyl)-6-fluoro-5-methoxy-2-methylindol-3-yl]acetyl]amino]butanoic acid has a molecular weight of 505.34 g/mol, XLogP of 4.07, 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]butanoic acid is sourced from PubChem (CID 69487792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).