4-[2-[2-[3-methyl-6-(propylcarbamoyl)indol-1-yl]propanoylamino]-4-[(4-methylpyrazol-1-yl)methyl]phenyl]butanoic acid

C31H37N5O4 — CID 142478943

IUPAC4-[2-[2-[3-methyl-6-(propylcarbamoyl)indol-1-yl]propanoylamino]-4-[(4-methylpyrazol-1-yl)methyl]phenyl]butanoic acid
SMILESCCCNC(=O)c1ccc2c(C)cn(C(C)C(=O)Nc3cc(Cn4cc(C)cn4)ccc3CCCC(=O)O)c2c1
InChIInChI=1S/C31H37N5O4/c1-5-13-32-31(40)25-11-12-26-21(3)18-36(28(26)15-25)22(4)30(39)34-27-14-23(19-35-17-20(2)16-33-35)9-10-24(27)7-6-8-29(37)38/h9-12,14-18,22H,5-8,13,19H2,1-4H3,(H,32,40)(H,34,39)(H,37,38)
InChIKeyDTJXUWFYEJRVFP-UHFFFAOYSA-N
MW543.67 g/mol
LogP5.25
Rot. Bonds12

About 4-[2-[2-[3-methyl-6-(propylcarbamoyl)indol-1-yl]propanoylamino]-4-[(4-methylpyrazol-1-yl)methyl]phenyl]butanoic acid

4-[2-[2-[3-methyl-6-(propylcarbamoyl)indol-1-yl]propanoylamino]-4-[(4-methylpyrazol-1-yl)methyl]phenyl]butanoic acid (PubChem CID 142478943) has the molecular formula C31H37N5O4 and a molecular weight of 543.67 g/mol. Its IUPAC name is 4-[2-[2-[3-methyl-6-(propylcarbamoyl)indol-1-yl]propanoylamino]-4-[(4-methylpyrazol-1-yl)methyl]phenyl]butanoic acid.

Molecular Properties

Compound Name4-[2-[2-[3-methyl-6-(propylcarbamoyl)indol-1-yl]propanoylamino]-4-[(4-methylpyrazol-1-yl)methyl]phenyl]butanoic acid
PubChem CID142478943
Molecular FormulaC31H37N5O4
Molecular Weight543.67 g/mol
Exact Mass543.28
IUPAC Name4-[2-[2-[3-methyl-6-(propylcarbamoyl)indol-1-yl]propanoylamino]-4-[(4-methylpyrazol-1-yl)methyl]phenyl]butanoic acid
SMILESCCCNC(=O)c1ccc2c(C)cn(C(C)C(=O)Nc3cc(Cn4cc(C)cn4)ccc3CCCC(=O)O)c2c1
InChIInChI=1S/C31H37N5O4/c1-5-13-32-31(40)25-11-12-26-21(3)18-36(28(26)15-25)22(4)30(39)34-27-14-23(19-35-17-20(2)16-33-35)9-10-24(27)7-6-8-29(37)38/h9-12,14-18,22H,5-8,13,19H2,1-4H3,(H,32,40)(H,34,39)(H,37,38)
InChIKeyDTJXUWFYEJRVFP-UHFFFAOYSA-N
XLogP5.25
TPSA118.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.67
LogP ≤ 55.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-[3-methyl-6-(propylcarbamoyl)indol-1-yl]propanoylamino]-4-[(4-methylpyrazol-1-yl)methyl]phenyl]butanoic acid?
The IUPAC name of 4-[2-[2-[3-methyl-6-(propylcarbamoyl)indol-1-yl]propanoylamino]-4-[(4-methylpyrazol-1-yl)methyl]phenyl]butanoic acid (CID 142478943) is 4-[2-[2-[3-methyl-6-(propylcarbamoyl)indol-1-yl]propanoylamino]-4-[(4-methylpyrazol-1-yl)methyl]phenyl]butanoic acid.
What is the SMILES notation for 4-[2-[2-[3-methyl-6-(propylcarbamoyl)indol-1-yl]propanoylamino]-4-[(4-methylpyrazol-1-yl)methyl]phenyl]butanoic acid?
The canonical SMILES for 4-[2-[2-[3-methyl-6-(propylcarbamoyl)indol-1-yl]propanoylamino]-4-[(4-methylpyrazol-1-yl)methyl]phenyl]butanoic acid is CCCNC(=O)c1ccc2c(C)cn(C(C)C(=O)Nc3cc(Cn4cc(C)cn4)ccc3CCCC(=O)O)c2c1.
What is the InChIKey of 4-[2-[2-[3-methyl-6-(propylcarbamoyl)indol-1-yl]propanoylamino]-4-[(4-methylpyrazol-1-yl)methyl]phenyl]butanoic acid?
The InChIKey is DTJXUWFYEJRVFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N5O4/c1-5-13-32-31(40)25-11-12-26-21(3)18-36(28(26)15-25)22(4)30(39)34-27-14-23(19-35-17-20(2)16-33-35)9-10-24(27)7-6-8-29(37)38/h9-12,14-18,22H,5-8,13,19H2,1-4H3,(H,32,40)(H,34,39)(H,37,38).
What are the key properties of 4-[2-[2-[3-methyl-6-(propylcarbamoyl)indol-1-yl]propanoylamino]-4-[(4-methylpyrazol-1-yl)methyl]phenyl]butanoic acid?
4-[2-[2-[3-methyl-6-(propylcarbamoyl)indol-1-yl]propanoylamino]-4-[(4-methylpyrazol-1-yl)methyl]phenyl]butanoic acid has a molecular weight of 543.67 g/mol, XLogP of 5.25, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-[3-methyl-6-(propylcarbamoyl)indol-1-yl]propanoylamino]-4-[(4-methylpyrazol-1-yl)methyl]phenyl]butanoic acid is sourced from PubChem (CID 142478943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).