2-[[1-[(2-chlorophenyl)methyl]-5-(1-methylindol-6-yl)pyrazol-3-yl]methoxy]-2-methylpropanoic acid

C24H24ClN3O3 — CID 134587071

IUPAC2-[[1-[(2-chlorophenyl)methyl]-5-(1-methylindol-6-yl)pyrazol-3-yl]methoxy]-2-methylpropanoic acid
SMILESCn1ccc2ccc(-c3cc(COC(C)(C)C(=O)O)nn3Cc3ccccc3Cl)cc21
InChIInChI=1S/C24H24ClN3O3/c1-24(2,23(29)30)31-15-19-13-22(17-9-8-16-10-11-27(3)21(16)12-17)28(26-19)14-18-6-4-5-7-20(18)25/h4-13H,14-15H2,1-3H3,(H,29,30)
InChIKeySMGNKCCYPIRIDW-UHFFFAOYSA-N
MW437.93 g/mol
LogP5.12
Rot. Bonds7

About 2-[[1-[(2-chlorophenyl)methyl]-5-(1-methylindol-6-yl)pyrazol-3-yl]methoxy]-2-methylpropanoic acid

2-[[1-[(2-chlorophenyl)methyl]-5-(1-methylindol-6-yl)pyrazol-3-yl]methoxy]-2-methylpropanoic acid (PubChem CID 134587071) has the molecular formula C24H24ClN3O3 and a molecular weight of 437.93 g/mol. Its IUPAC name is 2-[[1-[(2-chlorophenyl)methyl]-5-(1-methylindol-6-yl)pyrazol-3-yl]methoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[[1-[(2-chlorophenyl)methyl]-5-(1-methylindol-6-yl)pyrazol-3-yl]methoxy]-2-methylpropanoic acid
PubChem CID134587071
Molecular FormulaC24H24ClN3O3
Molecular Weight437.93 g/mol
Exact Mass437.15
IUPAC Name2-[[1-[(2-chlorophenyl)methyl]-5-(1-methylindol-6-yl)pyrazol-3-yl]methoxy]-2-methylpropanoic acid
SMILESCn1ccc2ccc(-c3cc(COC(C)(C)C(=O)O)nn3Cc3ccccc3Cl)cc21
InChIInChI=1S/C24H24ClN3O3/c1-24(2,23(29)30)31-15-19-13-22(17-9-8-16-10-11-27(3)21(16)12-17)28(26-19)14-18-6-4-5-7-20(18)25/h4-13H,14-15H2,1-3H3,(H,29,30)
InChIKeySMGNKCCYPIRIDW-UHFFFAOYSA-N
XLogP5.12
TPSA69.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.93
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-[(2-chlorophenyl)methyl]-5-(1-methylindol-6-yl)pyrazol-3-yl]methoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[[1-[(2-chlorophenyl)methyl]-5-(1-methylindol-6-yl)pyrazol-3-yl]methoxy]-2-methylpropanoic acid (CID 134587071) is 2-[[1-[(2-chlorophenyl)methyl]-5-(1-methylindol-6-yl)pyrazol-3-yl]methoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[[1-[(2-chlorophenyl)methyl]-5-(1-methylindol-6-yl)pyrazol-3-yl]methoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[[1-[(2-chlorophenyl)methyl]-5-(1-methylindol-6-yl)pyrazol-3-yl]methoxy]-2-methylpropanoic acid is Cn1ccc2ccc(-c3cc(COC(C)(C)C(=O)O)nn3Cc3ccccc3Cl)cc21.
What is the InChIKey of 2-[[1-[(2-chlorophenyl)methyl]-5-(1-methylindol-6-yl)pyrazol-3-yl]methoxy]-2-methylpropanoic acid?
The InChIKey is SMGNKCCYPIRIDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClN3O3/c1-24(2,23(29)30)31-15-19-13-22(17-9-8-16-10-11-27(3)21(16)12-17)28(26-19)14-18-6-4-5-7-20(18)25/h4-13H,14-15H2,1-3H3,(H,29,30).
What are the key properties of 2-[[1-[(2-chlorophenyl)methyl]-5-(1-methylindol-6-yl)pyrazol-3-yl]methoxy]-2-methylpropanoic acid?
2-[[1-[(2-chlorophenyl)methyl]-5-(1-methylindol-6-yl)pyrazol-3-yl]methoxy]-2-methylpropanoic acid has a molecular weight of 437.93 g/mol, XLogP of 5.12, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[(2-chlorophenyl)methyl]-5-(1-methylindol-6-yl)pyrazol-3-yl]methoxy]-2-methylpropanoic acid is sourced from PubChem (CID 134587071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).