2-[4-[[5-[(6-cyclopropylpyrazin-2-yl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]-2-methylpropanoic acid

C30H32N4O3 — CID 123294522

IUPAC2-[4-[[5-[(6-cyclopropylpyrazin-2-yl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]-2-methylpropanoic acid
SMILESCc1c(C)n(Cc2ccc(C(C)(C)C(=O)O)cc2)c2ccc(C(=O)NCc3cncc(C4CC4)n3)cc12
InChIInChI=1S/C30H32N4O3/c1-18-19(2)34(17-20-5-10-23(11-6-20)30(3,4)29(36)37)27-12-9-22(13-25(18)27)28(35)32-15-24-14-31-16-26(33-24)21-7-8-21/h5-6,9-14,16,21H,7-8,15,17H2,1-4H3,(H,32,35)(H,36,37)
InChIKeyZEHFXLGVGBLSMO-UHFFFAOYSA-N
MW496.61 g/mol
LogP5.27
Rot. Bonds8

About 2-[4-[[5-[(6-cyclopropylpyrazin-2-yl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]-2-methylpropanoic acid

2-[4-[[5-[(6-cyclopropylpyrazin-2-yl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]-2-methylpropanoic acid (PubChem CID 123294522) has the molecular formula C30H32N4O3 and a molecular weight of 496.61 g/mol. Its IUPAC name is 2-[4-[[5-[(6-cyclopropylpyrazin-2-yl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[[5-[(6-cyclopropylpyrazin-2-yl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]-2-methylpropanoic acid
PubChem CID123294522
Molecular FormulaC30H32N4O3
Molecular Weight496.61 g/mol
Exact Mass496.25
IUPAC Name2-[4-[[5-[(6-cyclopropylpyrazin-2-yl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]-2-methylpropanoic acid
SMILESCc1c(C)n(Cc2ccc(C(C)(C)C(=O)O)cc2)c2ccc(C(=O)NCc3cncc(C4CC4)n3)cc12
InChIInChI=1S/C30H32N4O3/c1-18-19(2)34(17-20-5-10-23(11-6-20)30(3,4)29(36)37)27-12-9-22(13-25(18)27)28(35)32-15-24-14-31-16-26(33-24)21-7-8-21/h5-6,9-14,16,21H,7-8,15,17H2,1-4H3,(H,32,35)(H,36,37)
InChIKeyZEHFXLGVGBLSMO-UHFFFAOYSA-N
XLogP5.27
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.61
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-[(6-cyclopropylpyrazin-2-yl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]-2-methylpropanoic acid?
The IUPAC name of 2-[4-[[5-[(6-cyclopropylpyrazin-2-yl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]-2-methylpropanoic acid (CID 123294522) is 2-[4-[[5-[(6-cyclopropylpyrazin-2-yl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[[5-[(6-cyclopropylpyrazin-2-yl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[[5-[(6-cyclopropylpyrazin-2-yl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]-2-methylpropanoic acid is Cc1c(C)n(Cc2ccc(C(C)(C)C(=O)O)cc2)c2ccc(C(=O)NCc3cncc(C4CC4)n3)cc12.
What is the InChIKey of 2-[4-[[5-[(6-cyclopropylpyrazin-2-yl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]-2-methylpropanoic acid?
The InChIKey is ZEHFXLGVGBLSMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N4O3/c1-18-19(2)34(17-20-5-10-23(11-6-20)30(3,4)29(36)37)27-12-9-22(13-25(18)27)28(35)32-15-24-14-31-16-26(33-24)21-7-8-21/h5-6,9-14,16,21H,7-8,15,17H2,1-4H3,(H,32,35)(H,36,37).
What are the key properties of 2-[4-[[5-[(6-cyclopropylpyrazin-2-yl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]-2-methylpropanoic acid?
2-[4-[[5-[(6-cyclopropylpyrazin-2-yl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]-2-methylpropanoic acid has a molecular weight of 496.61 g/mol, XLogP of 5.27, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[5-[(6-cyclopropylpyrazin-2-yl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]-2-methylpropanoic acid is sourced from PubChem (CID 123294522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).