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

C26H23N5O4 — CID 70922550

IUPAC2-[3-[[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]carbamoyl]-5-cyanoindol-1-yl]acetic acid
SMILESCCCC(=O)c1cnn(-c2ccc(NC(=O)c3cn(CC(=O)O)c4ccc(C#N)cc34)cc2)c1C
InChIInChI=1S/C26H23N5O4/c1-3-4-24(32)21-13-28-31(16(21)2)19-8-6-18(7-9-19)29-26(35)22-14-30(15-25(33)34)23-10-5-17(12-27)11-20(22)23/h5-11,13-14H,3-4,15H2,1-2H3,(H,29,35)(H,33,34)
InChIKeyZEBRQXXFTURIOE-UHFFFAOYSA-N
MW469.50 g/mol
LogP4.33
Rot. Bonds8

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

2-[3-[[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]carbamoyl]-5-cyanoindol-1-yl]acetic acid (PubChem CID 70922550) has the molecular formula C26H23N5O4 and a molecular weight of 469.50 g/mol. Its IUPAC name is 2-[3-[[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]carbamoyl]-5-cyanoindol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]carbamoyl]-5-cyanoindol-1-yl]acetic acid
PubChem CID70922550
Molecular FormulaC26H23N5O4
Molecular Weight469.50 g/mol
Exact Mass469.18
IUPAC Name2-[3-[[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]carbamoyl]-5-cyanoindol-1-yl]acetic acid
SMILESCCCC(=O)c1cnn(-c2ccc(NC(=O)c3cn(CC(=O)O)c4ccc(C#N)cc34)cc2)c1C
InChIInChI=1S/C26H23N5O4/c1-3-4-24(32)21-13-28-31(16(21)2)19-8-6-18(7-9-19)29-26(35)22-14-30(15-25(33)34)23-10-5-17(12-27)11-20(22)23/h5-11,13-14H,3-4,15H2,1-2H3,(H,29,35)(H,33,34)
InChIKeyZEBRQXXFTURIOE-UHFFFAOYSA-N
XLogP4.33
TPSA130.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.50
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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-cyanoindol-1-yl]acetic acid?
The IUPAC name of 2-[3-[[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]carbamoyl]-5-cyanoindol-1-yl]acetic acid (CID 70922550) is 2-[3-[[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]carbamoyl]-5-cyanoindol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]carbamoyl]-5-cyanoindol-1-yl]acetic acid?
The canonical SMILES for 2-[3-[[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]carbamoyl]-5-cyanoindol-1-yl]acetic acid is CCCC(=O)c1cnn(-c2ccc(NC(=O)c3cn(CC(=O)O)c4ccc(C#N)cc34)cc2)c1C.
What is the InChIKey of 2-[3-[[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]carbamoyl]-5-cyanoindol-1-yl]acetic acid?
The InChIKey is ZEBRQXXFTURIOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N5O4/c1-3-4-24(32)21-13-28-31(16(21)2)19-8-6-18(7-9-19)29-26(35)22-14-30(15-25(33)34)23-10-5-17(12-27)11-20(22)23/h5-11,13-14H,3-4,15H2,1-2H3,(H,29,35)(H,33,34).
What are the key properties of 2-[3-[[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]carbamoyl]-5-cyanoindol-1-yl]acetic acid?
2-[3-[[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]carbamoyl]-5-cyanoindol-1-yl]acetic acid has a molecular weight of 469.50 g/mol, XLogP of 4.33, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]carbamoyl]-5-cyanoindol-1-yl]acetic acid is sourced from PubChem (CID 70922550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).