2-[3-[[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]carbamoyl]-5-methylindol-1-yl]acetic acid

C26H26N4O4 — CID 66575818

IUPAC2-[3-[[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]carbamoyl]-5-methylindol-1-yl]acetic acid
SMILESCCCC(=O)c1cnn(-c2ccc(NC(=O)c3cn(CC(=O)O)c4ccc(C)cc34)cc2)c1C
InChIInChI=1S/C26H26N4O4/c1-4-5-24(31)21-13-27-30(17(21)3)19-9-7-18(8-10-19)28-26(34)22-14-29(15-25(32)33)23-11-6-16(2)12-20(22)23/h6-14H,4-5,15H2,1-3H3,(H,28,34)(H,32,33)
InChIKeyIJVVLGMZFKWYHB-UHFFFAOYSA-N
MW458.52 g/mol
LogP4.76
Rot. Bonds8

About 2-[3-[[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]carbamoyl]-5-methylindol-1-yl]acetic acid

2-[3-[[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]carbamoyl]-5-methylindol-1-yl]acetic acid (PubChem CID 66575818) has the molecular formula C26H26N4O4 and a molecular weight of 458.52 g/mol. Its IUPAC name is 2-[3-[[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]carbamoyl]-5-methylindol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]carbamoyl]-5-methylindol-1-yl]acetic acid
PubChem CID66575818
Molecular FormulaC26H26N4O4
Molecular Weight458.52 g/mol
Exact Mass458.20
IUPAC Name2-[3-[[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]carbamoyl]-5-methylindol-1-yl]acetic acid
SMILESCCCC(=O)c1cnn(-c2ccc(NC(=O)c3cn(CC(=O)O)c4ccc(C)cc34)cc2)c1C
InChIInChI=1S/C26H26N4O4/c1-4-5-24(31)21-13-27-30(17(21)3)19-9-7-18(8-10-19)28-26(34)22-14-29(15-25(32)33)23-11-6-16(2)12-20(22)23/h6-14H,4-5,15H2,1-3H3,(H,28,34)(H,32,33)
InChIKeyIJVVLGMZFKWYHB-UHFFFAOYSA-N
XLogP4.76
TPSA106.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.52
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]carbamoyl]-5-methylindol-1-yl]acetic acid?
The IUPAC name of 2-[3-[[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]carbamoyl]-5-methylindol-1-yl]acetic acid (CID 66575818) is 2-[3-[[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]carbamoyl]-5-methylindol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]carbamoyl]-5-methylindol-1-yl]acetic acid?
The canonical SMILES for 2-[3-[[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]carbamoyl]-5-methylindol-1-yl]acetic acid is CCCC(=O)c1cnn(-c2ccc(NC(=O)c3cn(CC(=O)O)c4ccc(C)cc34)cc2)c1C.
What is the InChIKey of 2-[3-[[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]carbamoyl]-5-methylindol-1-yl]acetic acid?
The InChIKey is IJVVLGMZFKWYHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O4/c1-4-5-24(31)21-13-27-30(17(21)3)19-9-7-18(8-10-19)28-26(34)22-14-29(15-25(32)33)23-11-6-16(2)12-20(22)23/h6-14H,4-5,15H2,1-3H3,(H,28,34)(H,32,33).
What are the key properties of 2-[3-[[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]carbamoyl]-5-methylindol-1-yl]acetic acid?
2-[3-[[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]carbamoyl]-5-methylindol-1-yl]acetic acid has a molecular weight of 458.52 g/mol, XLogP of 4.76, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]carbamoyl]-5-methylindol-1-yl]acetic acid is sourced from PubChem (CID 66575818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).