1-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl]-2-oxo-3,3-diphenylindole-5-carboxylic acid

C34H28N4O5 — CID 3063353

IUPAC1-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl]-2-oxo-3,3-diphenylindole-5-carboxylic acid
SMILESCc1c(NC(=O)CN2C(=O)C(c3ccccc3)(c3ccccc3)c3cc(C(=O)O)ccc32)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C34H28N4O5/c1-22-30(31(40)38(36(22)2)26-16-10-5-11-17-26)35-29(39)21-37-28-19-18-23(32(41)42)20-27(28)34(33(37)43,24-12-6-3-7-13-24)25-14-8-4-9-15-25/h3-20H,21H2,1-2H3,(H,35,39)(H,41,42)
InChIKeySVNHRKXYESMTHK-UHFFFAOYSA-N
MW572.62 g/mol
LogP4.50
Rot. Bonds7

About 1-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl]-2-oxo-3,3-diphenylindole-5-carboxylic acid

1-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl]-2-oxo-3,3-diphenylindole-5-carboxylic acid (PubChem CID 3063353) has the molecular formula C34H28N4O5 and a molecular weight of 572.62 g/mol. Its IUPAC name is 1-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl]-2-oxo-3,3-diphenylindole-5-carboxylic acid.

Molecular Properties

Compound Name1-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl]-2-oxo-3,3-diphenylindole-5-carboxylic acid
PubChem CID3063353
Molecular FormulaC34H28N4O5
Molecular Weight572.62 g/mol
Exact Mass572.21
IUPAC Name1-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl]-2-oxo-3,3-diphenylindole-5-carboxylic acid
SMILESCc1c(NC(=O)CN2C(=O)C(c3ccccc3)(c3ccccc3)c3cc(C(=O)O)ccc32)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C34H28N4O5/c1-22-30(31(40)38(36(22)2)26-16-10-5-11-17-26)35-29(39)21-37-28-19-18-23(32(41)42)20-27(28)34(33(37)43,24-12-6-3-7-13-24)25-14-8-4-9-15-25/h3-20H,21H2,1-2H3,(H,35,39)(H,41,42)
InChIKeySVNHRKXYESMTHK-UHFFFAOYSA-N
XLogP4.50
TPSA113.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.62
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl]-2-oxo-3,3-diphenylindole-5-carboxylic acid?
The IUPAC name of 1-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl]-2-oxo-3,3-diphenylindole-5-carboxylic acid (CID 3063353) is 1-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl]-2-oxo-3,3-diphenylindole-5-carboxylic acid.
What is the SMILES notation for 1-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl]-2-oxo-3,3-diphenylindole-5-carboxylic acid?
The canonical SMILES for 1-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl]-2-oxo-3,3-diphenylindole-5-carboxylic acid is Cc1c(NC(=O)CN2C(=O)C(c3ccccc3)(c3ccccc3)c3cc(C(=O)O)ccc32)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of 1-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl]-2-oxo-3,3-diphenylindole-5-carboxylic acid?
The InChIKey is SVNHRKXYESMTHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28N4O5/c1-22-30(31(40)38(36(22)2)26-16-10-5-11-17-26)35-29(39)21-37-28-19-18-23(32(41)42)20-27(28)34(33(37)43,24-12-6-3-7-13-24)25-14-8-4-9-15-25/h3-20H,21H2,1-2H3,(H,35,39)(H,41,42).
What are the key properties of 1-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl]-2-oxo-3,3-diphenylindole-5-carboxylic acid?
1-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl]-2-oxo-3,3-diphenylindole-5-carboxylic acid has a molecular weight of 572.62 g/mol, XLogP of 4.50, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl]-2-oxo-3,3-diphenylindole-5-carboxylic acid is sourced from PubChem (CID 3063353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).