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

C28H30N4O4 — CID 118711972

IUPAC4-[3-[[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]carbamoyl]-5-methylindol-1-yl]butanoic acid
SMILESCCCC(=O)c1cnn(-c2ccc(NC(=O)c3cn(CCCC(=O)O)c4ccc(C)cc34)cc2)c1C
InChIInChI=1S/C28H30N4O4/c1-4-6-26(33)23-16-29-32(19(23)3)21-11-9-20(10-12-21)30-28(36)24-17-31(14-5-7-27(34)35)25-13-8-18(2)15-22(24)25/h8-13,15-17H,4-7,14H2,1-3H3,(H,30,36)(H,34,35)
InChIKeyKZZHOROURDEUBF-UHFFFAOYSA-N
MW486.57 g/mol
LogP5.54
Rot. Bonds10

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

4-[3-[[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]carbamoyl]-5-methylindol-1-yl]butanoic acid (PubChem CID 118711972) has the molecular formula C28H30N4O4 and a molecular weight of 486.57 g/mol. Its IUPAC name is 4-[3-[[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]carbamoyl]-5-methylindol-1-yl]butanoic acid.

Molecular Properties

Compound Name4-[3-[[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]carbamoyl]-5-methylindol-1-yl]butanoic acid
PubChem CID118711972
Molecular FormulaC28H30N4O4
Molecular Weight486.57 g/mol
Exact Mass486.23
IUPAC Name4-[3-[[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]carbamoyl]-5-methylindol-1-yl]butanoic acid
SMILESCCCC(=O)c1cnn(-c2ccc(NC(=O)c3cn(CCCC(=O)O)c4ccc(C)cc34)cc2)c1C
InChIInChI=1S/C28H30N4O4/c1-4-6-26(33)23-16-29-32(19(23)3)21-11-9-20(10-12-21)30-28(36)24-17-31(14-5-7-27(34)35)25-13-8-18(2)15-22(24)25/h8-13,15-17H,4-7,14H2,1-3H3,(H,30,36)(H,34,35)
InChIKeyKZZHOROURDEUBF-UHFFFAOYSA-N
XLogP5.54
TPSA106.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.57
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]carbamoyl]-5-methylindol-1-yl]butanoic acid?
The IUPAC name of 4-[3-[[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]carbamoyl]-5-methylindol-1-yl]butanoic acid (CID 118711972) is 4-[3-[[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]carbamoyl]-5-methylindol-1-yl]butanoic acid.
What is the SMILES notation for 4-[3-[[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]carbamoyl]-5-methylindol-1-yl]butanoic acid?
The canonical SMILES for 4-[3-[[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]carbamoyl]-5-methylindol-1-yl]butanoic acid is CCCC(=O)c1cnn(-c2ccc(NC(=O)c3cn(CCCC(=O)O)c4ccc(C)cc34)cc2)c1C.
What is the InChIKey of 4-[3-[[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]carbamoyl]-5-methylindol-1-yl]butanoic acid?
The InChIKey is KZZHOROURDEUBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O4/c1-4-6-26(33)23-16-29-32(19(23)3)21-11-9-20(10-12-21)30-28(36)24-17-31(14-5-7-27(34)35)25-13-8-18(2)15-22(24)25/h8-13,15-17H,4-7,14H2,1-3H3,(H,30,36)(H,34,35).
What are the key properties of 4-[3-[[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]carbamoyl]-5-methylindol-1-yl]butanoic acid?
4-[3-[[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]carbamoyl]-5-methylindol-1-yl]butanoic acid has a molecular weight of 486.57 g/mol, XLogP of 5.54, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]carbamoyl]-5-methylindol-1-yl]butanoic acid is sourced from PubChem (CID 118711972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).