3-[3-[[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]carbamoyl]-5-methylindol-1-yl]propanoic acid

C27H28N4O4 — CID 118711973

IUPAC3-[3-[[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]carbamoyl]-5-methylindol-1-yl]propanoic acid
SMILESCCCC(=O)c1cnn(-c2ccc(NC(=O)c3cn(CCC(=O)O)c4ccc(C)cc34)cc2)c1C
InChIInChI=1S/C27H28N4O4/c1-4-5-25(32)22-15-28-31(18(22)3)20-9-7-19(8-10-20)29-27(35)23-16-30(13-12-26(33)34)24-11-6-17(2)14-21(23)24/h6-11,14-16H,4-5,12-13H2,1-3H3,(H,29,35)(H,33,34)
InChIKeySBQIGUYVKNQWRB-UHFFFAOYSA-N
MW472.55 g/mol
LogP5.15
Rot. Bonds9

About 3-[3-[[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]carbamoyl]-5-methylindol-1-yl]propanoic acid

3-[3-[[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]carbamoyl]-5-methylindol-1-yl]propanoic acid (PubChem CID 118711973) has the molecular formula C27H28N4O4 and a molecular weight of 472.55 g/mol. Its IUPAC name is 3-[3-[[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]carbamoyl]-5-methylindol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[3-[[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]carbamoyl]-5-methylindol-1-yl]propanoic acid
PubChem CID118711973
Molecular FormulaC27H28N4O4
Molecular Weight472.55 g/mol
Exact Mass472.21
IUPAC Name3-[3-[[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]carbamoyl]-5-methylindol-1-yl]propanoic acid
SMILESCCCC(=O)c1cnn(-c2ccc(NC(=O)c3cn(CCC(=O)O)c4ccc(C)cc34)cc2)c1C
InChIInChI=1S/C27H28N4O4/c1-4-5-25(32)22-15-28-31(18(22)3)20-9-7-19(8-10-20)29-27(35)23-16-30(13-12-26(33)34)24-11-6-17(2)14-21(23)24/h6-11,14-16H,4-5,12-13H2,1-3H3,(H,29,35)(H,33,34)
InChIKeySBQIGUYVKNQWRB-UHFFFAOYSA-N
XLogP5.15
TPSA106.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.55
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]carbamoyl]-5-methylindol-1-yl]propanoic acid?
The IUPAC name of 3-[3-[[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]carbamoyl]-5-methylindol-1-yl]propanoic acid (CID 118711973) is 3-[3-[[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]carbamoyl]-5-methylindol-1-yl]propanoic acid.
What is the SMILES notation for 3-[3-[[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]carbamoyl]-5-methylindol-1-yl]propanoic acid?
The canonical SMILES for 3-[3-[[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]carbamoyl]-5-methylindol-1-yl]propanoic acid is CCCC(=O)c1cnn(-c2ccc(NC(=O)c3cn(CCC(=O)O)c4ccc(C)cc34)cc2)c1C.
What is the InChIKey of 3-[3-[[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]carbamoyl]-5-methylindol-1-yl]propanoic acid?
The InChIKey is SBQIGUYVKNQWRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O4/c1-4-5-25(32)22-15-28-31(18(22)3)20-9-7-19(8-10-20)29-27(35)23-16-30(13-12-26(33)34)24-11-6-17(2)14-21(23)24/h6-11,14-16H,4-5,12-13H2,1-3H3,(H,29,35)(H,33,34).
What are the key properties of 3-[3-[[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]carbamoyl]-5-methylindol-1-yl]propanoic acid?
3-[3-[[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]carbamoyl]-5-methylindol-1-yl]propanoic acid has a molecular weight of 472.55 g/mol, XLogP of 5.15, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]carbamoyl]-5-methylindol-1-yl]propanoic acid is sourced from PubChem (CID 118711973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).