3-[1-[(5-chlorofuran-2-yl)methyl]-3-(cyclobutanecarbonyl)-5-propan-2-ylindol-2-yl]-2,2-dimethylpropanoic acid

C26H30ClNO4 — CID 153381789

IUPAC3-[1-[(5-chlorofuran-2-yl)methyl]-3-(cyclobutanecarbonyl)-5-propan-2-ylindol-2-yl]-2,2-dimethylpropanoic acid
SMILESCC(C)c1ccc2c(c1)c(C(=O)C1CCC1)c(CC(C)(C)C(=O)O)n2Cc1ccc(Cl)o1
InChIInChI=1S/C26H30ClNO4/c1-15(2)17-8-10-20-19(12-17)23(24(29)16-6-5-7-16)21(13-26(3,4)25(30)31)28(20)14-18-9-11-22(27)32-18/h8-12,15-16H,5-7,13-14H2,1-4H3,(H,30,31)
InChIKeyXAHQYESLBLXUTO-UHFFFAOYSA-N
MW455.98 g/mol
LogP6.70
Rot. Bonds8

About 3-[1-[(5-chlorofuran-2-yl)methyl]-3-(cyclobutanecarbonyl)-5-propan-2-ylindol-2-yl]-2,2-dimethylpropanoic acid

3-[1-[(5-chlorofuran-2-yl)methyl]-3-(cyclobutanecarbonyl)-5-propan-2-ylindol-2-yl]-2,2-dimethylpropanoic acid (PubChem CID 153381789) has the molecular formula C26H30ClNO4 and a molecular weight of 455.98 g/mol. Its IUPAC name is 3-[1-[(5-chlorofuran-2-yl)methyl]-3-(cyclobutanecarbonyl)-5-propan-2-ylindol-2-yl]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[1-[(5-chlorofuran-2-yl)methyl]-3-(cyclobutanecarbonyl)-5-propan-2-ylindol-2-yl]-2,2-dimethylpropanoic acid
PubChem CID153381789
Molecular FormulaC26H30ClNO4
Molecular Weight455.98 g/mol
Exact Mass455.19
IUPAC Name3-[1-[(5-chlorofuran-2-yl)methyl]-3-(cyclobutanecarbonyl)-5-propan-2-ylindol-2-yl]-2,2-dimethylpropanoic acid
SMILESCC(C)c1ccc2c(c1)c(C(=O)C1CCC1)c(CC(C)(C)C(=O)O)n2Cc1ccc(Cl)o1
InChIInChI=1S/C26H30ClNO4/c1-15(2)17-8-10-20-19(12-17)23(24(29)16-6-5-7-16)21(13-26(3,4)25(30)31)28(20)14-18-9-11-22(27)32-18/h8-12,15-16H,5-7,13-14H2,1-4H3,(H,30,31)
InChIKeyXAHQYESLBLXUTO-UHFFFAOYSA-N
XLogP6.70
TPSA72.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.98
LogP ≤ 56.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[(5-chlorofuran-2-yl)methyl]-3-(cyclobutanecarbonyl)-5-propan-2-ylindol-2-yl]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[1-[(5-chlorofuran-2-yl)methyl]-3-(cyclobutanecarbonyl)-5-propan-2-ylindol-2-yl]-2,2-dimethylpropanoic acid (CID 153381789) is 3-[1-[(5-chlorofuran-2-yl)methyl]-3-(cyclobutanecarbonyl)-5-propan-2-ylindol-2-yl]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[1-[(5-chlorofuran-2-yl)methyl]-3-(cyclobutanecarbonyl)-5-propan-2-ylindol-2-yl]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[1-[(5-chlorofuran-2-yl)methyl]-3-(cyclobutanecarbonyl)-5-propan-2-ylindol-2-yl]-2,2-dimethylpropanoic acid is CC(C)c1ccc2c(c1)c(C(=O)C1CCC1)c(CC(C)(C)C(=O)O)n2Cc1ccc(Cl)o1.
What is the InChIKey of 3-[1-[(5-chlorofuran-2-yl)methyl]-3-(cyclobutanecarbonyl)-5-propan-2-ylindol-2-yl]-2,2-dimethylpropanoic acid?
The InChIKey is XAHQYESLBLXUTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClNO4/c1-15(2)17-8-10-20-19(12-17)23(24(29)16-6-5-7-16)21(13-26(3,4)25(30)31)28(20)14-18-9-11-22(27)32-18/h8-12,15-16H,5-7,13-14H2,1-4H3,(H,30,31).
What are the key properties of 3-[1-[(5-chlorofuran-2-yl)methyl]-3-(cyclobutanecarbonyl)-5-propan-2-ylindol-2-yl]-2,2-dimethylpropanoic acid?
3-[1-[(5-chlorofuran-2-yl)methyl]-3-(cyclobutanecarbonyl)-5-propan-2-ylindol-2-yl]-2,2-dimethylpropanoic acid has a molecular weight of 455.98 g/mol, XLogP of 6.70, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(5-chlorofuran-2-yl)methyl]-3-(cyclobutanecarbonyl)-5-propan-2-ylindol-2-yl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 153381789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).