3-acetyl-1-[2-[[2-[3-(2-chlorophenyl)-2-fluoroanilino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazole-5-carboxylic acid

C29H26ClFN4O5 — CID 130299888

IUPAC3-acetyl-1-[2-[[2-[3-(2-chlorophenyl)-2-fluoroanilino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazole-5-carboxylic acid
SMILESCC(=O)c1nn(CC(=O)N(CC(=O)Nc2cccc(-c3ccccc3Cl)c2F)C(C)C)c2ccc(C(=O)O)cc12
InChIInChI=1S/C29H26ClFN4O5/c1-16(2)34(14-25(37)32-23-10-6-8-20(27(23)31)19-7-4-5-9-22(19)30)26(38)15-35-24-12-11-18(29(39)40)13-21(24)28(33-35)17(3)36/h4-13,16H,14-15H2,1-3H3,(H,32,37)(H,39,40)
InChIKeyDIKNYSOOINWAQD-UHFFFAOYSA-N
MW565.00 g/mol
LogP5.27
Rot. Bonds9

About 3-acetyl-1-[2-[[2-[3-(2-chlorophenyl)-2-fluoroanilino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazole-5-carboxylic acid

3-acetyl-1-[2-[[2-[3-(2-chlorophenyl)-2-fluoroanilino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazole-5-carboxylic acid (PubChem CID 130299888) has the molecular formula C29H26ClFN4O5 and a molecular weight of 565.00 g/mol. Its IUPAC name is 3-acetyl-1-[2-[[2-[3-(2-chlorophenyl)-2-fluoroanilino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazole-5-carboxylic acid.

Molecular Properties

Compound Name3-acetyl-1-[2-[[2-[3-(2-chlorophenyl)-2-fluoroanilino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazole-5-carboxylic acid
PubChem CID130299888
Molecular FormulaC29H26ClFN4O5
Molecular Weight565.00 g/mol
Exact Mass564.16
IUPAC Name3-acetyl-1-[2-[[2-[3-(2-chlorophenyl)-2-fluoroanilino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazole-5-carboxylic acid
SMILESCC(=O)c1nn(CC(=O)N(CC(=O)Nc2cccc(-c3ccccc3Cl)c2F)C(C)C)c2ccc(C(=O)O)cc12
InChIInChI=1S/C29H26ClFN4O5/c1-16(2)34(14-25(37)32-23-10-6-8-20(27(23)31)19-7-4-5-9-22(19)30)26(38)15-35-24-12-11-18(29(39)40)13-21(24)28(33-35)17(3)36/h4-13,16H,14-15H2,1-3H3,(H,32,37)(H,39,40)
InChIKeyDIKNYSOOINWAQD-UHFFFAOYSA-N
XLogP5.27
TPSA121.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.00
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-acetyl-1-[2-[[2-[3-(2-chlorophenyl)-2-fluoroanilino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazole-5-carboxylic acid?
The IUPAC name of 3-acetyl-1-[2-[[2-[3-(2-chlorophenyl)-2-fluoroanilino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazole-5-carboxylic acid (CID 130299888) is 3-acetyl-1-[2-[[2-[3-(2-chlorophenyl)-2-fluoroanilino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazole-5-carboxylic acid.
What is the SMILES notation for 3-acetyl-1-[2-[[2-[3-(2-chlorophenyl)-2-fluoroanilino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazole-5-carboxylic acid?
The canonical SMILES for 3-acetyl-1-[2-[[2-[3-(2-chlorophenyl)-2-fluoroanilino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazole-5-carboxylic acid is CC(=O)c1nn(CC(=O)N(CC(=O)Nc2cccc(-c3ccccc3Cl)c2F)C(C)C)c2ccc(C(=O)O)cc12.
What is the InChIKey of 3-acetyl-1-[2-[[2-[3-(2-chlorophenyl)-2-fluoroanilino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazole-5-carboxylic acid?
The InChIKey is DIKNYSOOINWAQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26ClFN4O5/c1-16(2)34(14-25(37)32-23-10-6-8-20(27(23)31)19-7-4-5-9-22(19)30)26(38)15-35-24-12-11-18(29(39)40)13-21(24)28(33-35)17(3)36/h4-13,16H,14-15H2,1-3H3,(H,32,37)(H,39,40).
What are the key properties of 3-acetyl-1-[2-[[2-[3-(2-chlorophenyl)-2-fluoroanilino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazole-5-carboxylic acid?
3-acetyl-1-[2-[[2-[3-(2-chlorophenyl)-2-fluoroanilino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazole-5-carboxylic acid has a molecular weight of 565.00 g/mol, XLogP of 5.27, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-1-[2-[[2-[3-(2-chlorophenyl)-2-fluoroanilino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazole-5-carboxylic acid is sourced from PubChem (CID 130299888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).